# Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
+set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
+set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
+SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
#must come after all cpack settings!
include(CPack)
CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
mark_as_advanced(GMX_BROKEN_CALLOC)
-option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
mark_as_advanced(GMX_MPI_IN_PLACE)
option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
if(OPENMP_FOUND)
set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
- add_definitions(-DGMX_OPENMP)
else(OPENMP_FOUND)
message(WARNING
"Compiler not supporting OpenMP. This might hurt your performance a lot, "
if(UNIX AND NOT APPLE)
if(GMX_PREFER_STATIC_LIBS)
SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
- if(BUILD_SHARED_LIBS)
- message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
- set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
+ if(SHARED_LIBS_DEFAULT)
+ if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
+ message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
+ elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
+ message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
+ set(SHARED_LIBS_DEFAULT OFF)
+ endif()
endif()
endif()
endif()
+option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
option(GMX_XML "Use libxml2 to parse xml files" ON)
if (GMX_XML)
# The user should not be able to set this orthogonally to the acceleration
set(GMX_X86_SSE2 1)
-
- message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
+ if (NOT ACCELERATION_QUIETLY)
+ message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
+ endif()
elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
# The user should not be able to set this orthogonally to the acceleration
set(GMX_X86_SSE4_1 1)
set(GMX_X86_SSE2 1)
-
- message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
+ if (NOT ACCELERATION_QUIETLY)
+ message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
+ endif()
elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
# But just enable one of the choices internally...
if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
set(GMX_X86_AVX_128_FMA 1)
- message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
+ if (NOT ACCELERATION_QUIETLY)
+ message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
+ endif()
else()
# If we are not doing AVX_128, it must be AVX_256...
set(GMX_X86_AVX_256 1)
- message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
+ if (NOT ACCELERATION_QUIETLY)
+ message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
+ endif()
endif()
elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
# GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
- message(STATUS "Configuring for BlueGene")
+ if (NOT ACCELERATION_QUIETLY)
+ message(STATUS "Configuring for BlueGene")
+ endif()
set(GMX_BLUEGENE 1)
if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
else(${GMX_ACCELERATION} STREQUAL "NONE")
MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
endif(${GMX_ACCELERATION} STREQUAL "NONE")
+set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
if(GMX_FORTRAN OR GMX_POWER6)
if (GMX_THREAD_MPI)
endif(GMX_LOAD_PLUGINS)
set(VMD_QUIETLY TRUE CACHE INTERNAL "")
+if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
+ if(NOT CMAKE_CROSSCOMPILING)
+ option(GMX_BUILD_MANPAGES "Build man pages" ON)
+ else()
+ message(STATUS "Building the man pages is not available when "
+ "cross-compiling the developer version from git")
+ endif()
+else()
+ #make sure source package contains all man pages
+ if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
+ message(FATAL_ERROR "Man pages are missing from source package.")
+ endif()
+endif()
+mark_as_advanced(GMX_BUILD_MANPAGES)
+
# Math and thread libraries must often come after all others when linking...
if(HAVE_LIBM)
list(APPEND GMX_EXTRA_LIBRARIES m)
--- /dev/null
+#TODO: add check that source doesn't contain any untracked files
+get_filename_component(CMAKE_BINARY_DIR ${CPACK_OUTPUT_CONFIG_FILE} PATH)
+if(CPACK_SOURCE_PACKAGE_FILE_NAME AND NOT EXISTS "${CMAKE_BINARY_DIR}/man/man1/ngmx.1")
+ message(FATAL_ERROR
+ "To generate correct source package all man pages need to be generated. "
+ "The man pages are automatically build together with the binaries. "
+ "Make sure to build all binaries (e.g. GMX_X11=on). ${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
+endif()
--- /dev/null
+This source is from Git and not a cpack source package.
+++ /dev/null
-#!/usr/bin/perl -w
-#
-# This script will generate all manual pages
-# in the current directory. It is recommeded that
-# you run it from the man/man1 subdirectory under
-# your GROMACS source tree. The manual pages will
-# be installed by the "make install" command.
-
-$bindir = shift || die("Error: provide the binary directory as first argument.");
-$ptxt = shift || die("give me the location of the programs.txt file");
-
-printf "Generating unix manual for GROMACS programs\n";
-printf "Man pages will be written in the current dir.\n";
-printf "-------------------------------------------\n";
-
-$mam = "Makefile.am";
-open(MAM,">$mam") || die("Opening $mam for writing");
-printf(MAM "# This file has been generated by mknroff.pl. Don't edit it.\n");
-printf(MAM "man_MANS = ");
-
-$dir = `pwd`;
-chomp $dir;
-
-@exclude = ( "my_dssp", "copyrgt", "addquote", "GMXRC", "completion.csh",
- "completion.zsh", "average", "completion.bash",
- "xplor2gmx.pl", "mptest", "ffscan", "demux.pl", "gentop", "mkyaw",
- "tune_dip", "tune_pol", "hrefify", "options", "genvsites",
- "pdtest", "bastat", "ehole", "GMXRC.bash", "GMXRC.csh",
- "GMXRC.zsh" );
-
-%desc = ();
-open(PPP,"$ptxt") || die("Can't open $ptxt");
-$npp = 0;
-while($line = <PPP>) {
- if ((index($line,"\|") > 0) && (index($line,"HEAD") < 0)) {
- $line =~ s/ -/ \\-/g;
- @tmp = split('\|',$line);
- if ($#tmp == 1) {
- if (!defined $desc{$tmp[0]}) {
- $desc{$tmp[0]} = $tmp[1];
- $npp++;
- }
- else {
- printf("Multiple entries for $tmp[0] in $ptxt\n");
- }
- }
- }
-}
-printf("npp = $npp\n");
-close PPP;
-
-chdir $bindir;
-@PROGRAMS = glob("[a-z]*");
-chdir $dir;
-
-$prev = "";
-foreach $program ( @PROGRAMS ) {
- $cont = 1;
- foreach $exc ( @exclude ) {
- if ( $exc eq $program ) {
- $cont = 0;
- }
- }
- # Kick out the double precision variants
- if ($program ne "${prev}_d" ) {
- if ($cont && ( -x "$bindir/$program" )) {
- printf " $program";
- system("$bindir/$program -quiet -man nroff >& /dev/null");
- $pn = "${program}.nroff";
- $p1 = "${program}.1";
- if ( -f $pn) {
- open(PN,"$pn") || die("Opening $pn");
- open(P1,">$p1") || die("Opening $p1 for writing");
- while($line = <PN>) {
- chomp $line;
- if ($line eq $program) {
- if (defined $desc{$program}) {
- printf("\n");
- printf(P1 "$program - $desc{$program}\n");
- }
- else {
- printf (" - please add description in $ptxt\n");
- printf (P1 "$program\n");
- }
- }
- else {
- printf(P1 "%s\n",$line);
- }
- }
- close PN;
- close P1;
- unlink $pn;
- printf(MAM " \\\n\t$p1");
- }
- }
- }
- $prev = $program;
-}
-printf(MAM "\n\nEXTRA_DIST = \${man_MANS}\n\n");
-close MAM;
-printf("\n");
-
--- /dev/null
+if(GMX_BUILD_MANPAGES)
+ set(MAN1_PATH ${CMAKE_BINARY_DIR}/man/man1)
+ file(MAKE_DIRECTORY ${MAN1_PATH})
+endif()
+function (gmx_add_man_page EXENAME)
+ if(GMX_BUILD_MANPAGES)
+ file(STRINGS ${CMAKE_SOURCE_DIR}/admin/programs.txt DESC
+ REGEX "^${EXENAME}\\|")
+ #Regex breaks with a "|" in description. Cmake doesn't support
+ #non-greedy regex.
+ string(REGEX REPLACE "^.*\\|" "" DESC "${DESC}")
+ if(DESC STREQUAL "")
+ message(WARNING "Missing description for ${EXENAME}")
+ endif()
+ add_custom_command(TARGET ${EXENAME} POST_BUILD
+ #The redirect is a hack to avoid showing copyright.
+ #Ideally -quiet would also cause programs to not print copyright.
+ COMMAND ${EXENAME} -quiet -man nroff 2>${EXENAME}.err
+ COMMAND ${CMAKE_COMMAND} -DINFILE=${EXENAME}${GMX_BINARY_SUFFIX}.nroff
+ -DOUTFILE=${MAN1_PATH}/${EXENAME}.1 -DDESC=" - ${DESC}"
+ -P ${CMAKE_SOURCE_DIR}/cmake/Filter.cmake)
+ install(FILES ${MAN1_PATH}/${EXENAME}.1 DESTINATION
+ ${MAN_INSTALL_DIR}/man1)
+ endif()
+endfunction ()
--- /dev/null
+#Can be used to filter files at build time
+#Usage: cmake -DINFILE=... -DOUTFILE=... [variables to replace] -P Filter.cmake
+configure_file(${INFILE} ${OUTFILE})
"${CMAKE_SOURCE_DIR}/cmake/TestMPI.c"
COMPILE_DEFINITIONS )
+ # If CMAKE_C_COMPILER is not a MPI wrapper. Try to find MPI using cmake module as fall-back.
+ # cmake < 2.8.5 not recommended for fall-back because of unreliability (redmine #851)
+ if(NOT MPI_FOUND)
+ if(CMAKE_VERSION VERSION_LESS "2.8.5")
+ set(MPI_PREFIX MPI)
+ else()
+ set(MPI_PREFIX MPI_C)
+ endif()
+ find_package(MPI)
+ if(${${MPI_PREFIX}_FOUND})
+ set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${${MPI_PREFIX}_COMPILE_FLAGS})
+ set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${${MPI_PREFIX}_LINK_FLAGS})
+ include_directories(${${MPI_PREFIX}_INCLUDE_PATH})
+ list(APPEND GMX_EXTRA_LIBRARIES ${${MPI_PREFIX}_LIBRARIES})
+ endif()
+ set(MPI_FOUND ${${MPI_PREFIX}_FOUND})
+ endif()
+
if(MPI_FOUND)
- if(GMX_FAHCORE)
- add_definitions( -DMPI ) #for FAHCORE
- endif()
include(gmxTestMPI_IN_PLACE)
if (GMX_MPI_IN_PLACE)
gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
if(OPENMPI_EXEC_RETURN EQUAL 0)
string(REGEX REPLACE ".*Open MPI: \([0-9]+\\.[0-9]*\\.?[0-9]*\).*" "\\1" OPENMPI_VERSION ${OPENMPI_TYPE})
if(OPENMPI_VERSION VERSION_LESS "1.4.1")
- MESSAGE(WARNING "
- CMake found OpenMPI version ${OPENMPI_VERSION} on your system.
- There are known problems with GROMACS and OpenMPI version < 1.4.1.
- Please consider updating your OpenMPI if your MPI wrapper compilers
- are using the above OpenMPI version.")
+ MESSAGE(WARNING
+ "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. "
+ "There are known problems with GROMACS and OpenMPI version < 1.4.1. "
+ "Please consider updating your OpenMPI if your MPI wrapper compilers "
+ "are using the above OpenMPI version.")
endif()
unset(OPENMPI_VERSION)
unset(OPENMPI_TYPE)
string(REGEX REPLACE "MVAPICH2 \([0-9]+\\.[0-9]*[a-z]?\\.?[0-9]*\)" "\\1" MVAPICH2_VERSION ${MVAPICH2_TYPE})
if(${MVAPICH2_NAME} STREQUAL "MVAPICH2" AND MVAPICH2_VERSION VERSION_LESS "1.5")
# This test works correctly even with 1.5a1
- MESSAGE(WARNING "
- CMake found MVAPICH2 version ${MVAPICH2_VERSION} on your system.
- There are known problems with GROMACS and MVAPICH2 version < 1.5.
- Please consider updating your MVAPICH2 if your MPI wrapper compilers
- are using the above MVAPICH2 version.")
+ MESSAGE(WARNING
+ "CMake found MVAPICH2 version ${MVAPICH2_VERSION} on your system. "
+ "There are known problems with GROMACS and MVAPICH2 version < 1.5. "
+ "Please consider updating your MVAPICH2 if your MPI wrapper compilers "
+ "are using the above MVAPICH2 version.")
endif()
unset(MVAPICH2_VERSION)
unset(MVAPICH2_NAME)
endif()
else(MPI_FOUND)
- message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
+ if (CMAKE_VERSION VERSION_LESS "2.8.5")
+ message(FATAL_ERROR
+ "MPI support requested, but no MPI compiler found. Either set the "
+ "C-compiler (CMAKE_C_COMPILER) to the MPI compiler (often called mpicc), "
+ "or use a newer cmake version (>=2.8.5) which has improved MPI detection.")
+ else()
+ message(FATAL_ERROR
+ "MPI support requested, but no MPI compiler found. Either set the "
+ "C-compiler (CMAKE_C_COMPILER) to the MPI compiler (often called mpicc), "
+ "or set the variables reported missing for MPI_C above.")
+ endif()
+
endif(MPI_FOUND)
include(gmxTestCatamount)
string(STRIP "@OUTPUT_CPU_VENDOR@" OUTPUT_CPU_VENDOR)
string(STRIP "@OUTPUT_CPU_BRAND@" OUTPUT_CPU_BRAND)
+ string(STRIP "@OUTPUT_CPU_FAMILY@" OUTPUT_CPU_FAMILY)
+ string(STRIP "@OUTPUT_CPU_MODEL@" OUTPUT_CPU_MODEL)
+ string(STRIP "@OUTPUT_CPU_STEPPING@" OUTPUT_CPU_STEPPING)
string(STRIP "@OUTPUT_CPU_FEATURES@" OUTPUT_CPU_FEATURES)
set(BUILD_CPU_VENDOR "@OUTPUT_CPU_VENDOR@" CACHE INTERNAL "Build CPU vendor")
if(isfinite_compile_ok)
MESSAGE(STATUS "Checking for isfinite - yes")
- set(${VARIABLE} ${isfinite_compile_ok}
- "Result of test for isfinite")
else(isfinite_compile_ok)
MESSAGE(STATUS "Checking for isfinite - no")
endif(isfinite_compile_ok)
set(isfinite_compile_ok "${isfinite_compile_ok}" CACHE INTERNAL "Result of isfinite check")
endif(NOT DEFINED isfinite_compile_ok)
+ if(isfinite_compile_ok)
+ set(${VARIABLE} ${isfinite_compile_ok}
+ "Result of test for isfinite")
+ endif()
ENDMACRO(gmx_test_isfinite VARIABLE)
MACRO(gmx_test__isfinite VARIABLE)
if(_isfinite_compile_ok)
MESSAGE(STATUS "Checking for _isfinite - yes")
- set(${VARIABLE} ${_isfinite_compile_ok}
- "Result of test for _isfinite")
else(_isfinite_compile_ok)
MESSAGE(STATUS "Checking for _isfinite - no")
endif(_isfinite_compile_ok)
set(_isfinite_compile_ok "${_isfinite_compile_ok}" CACHE INTERNAL "Result of _isfinite check")
endif(NOT DEFINED _isfinite_compile_ok)
+ if(_isfinite_compile_ok)
+ set(${VARIABLE} ${_isfinite_compile_ok}
+ "Result of test for _isfinite")
+ endif()
ENDMACRO(gmx_test__isfinite VARIABLE)
# Necessary for MSVC
if(_finite_compile_ok)
MESSAGE(STATUS "Checking for _finite - yes")
- set(${VARIABLE} ${_finite_compile_ok}
- "Result of test for _finite")
else(_finite_compile_ok)
MESSAGE(STATUS "Checking for _finite - no")
endif(_finite_compile_ok)
set(_finite_compile_ok "${_finite_compile_ok}" CACHE INTERNAL "Result of _finite check")
endif(NOT DEFINED _finite_compile_ok)
+ if(_finite_compile_ok)
+ set(${VARIABLE} ${_finite_compile_ok}
+ "Result of test for _finite")
+ endif()
ENDMACRO(gmx_test__finite VARIABLE)
include(CheckCSourceCompiles)
MACRO(GMX_TEST_MPI_IN_PLACE VARIABLE)
+ if(NOT DEFINED MPI_IN_PLACE_COMPILE_OK)
MESSAGE(STATUS "Checking for MPI_IN_PLACE")
set(CMAKE_REQUIRED_DEFINITIONS ${MPI_COMPILE_FLAGS})
if(MPI_IN_PLACE_COMPILE_OK)
MESSAGE(STATUS "Checking for MPI_IN_PLACE - yes")
- set(${VARIABLE} ${MPI_IN_PLACE_COMPILE_OK}
- "Result of test for MPI_IN_PLACE")
else(MPI_IN_PLACE_COMPILE_OK)
MESSAGE(STATUS "Checking for MPI_IN_PLACE - no")
endif(MPI_IN_PLACE_COMPILE_OK)
+ set(MPI_IN_PLACE_COMPILE_OK "${MPI_IN_PLACE_COMPILE_OK}" CACHE INTERNAL "Result of mpi_in_place check")
+ endif()
+ if (MPI_IN_PLACE_COMPILE_OK)
+ set(${VARIABLE} ${MPI_IN_PLACE_COMPILE_OK}
+ "Result of test for MPI_IN_PLACE")
+ endif()
ENDMACRO(GMX_TEST_MPI_IN_PLACE VARIABLE)
+++ /dev/null
-.TH anadock 1 "Thu 16 Oct 2008"
-.SH NAME
-anadock - cluster structures from Autodock runs
-
-.B VERSION 4.0
-.SH SYNOPSIS
-\f3anadock\fP
-.BI "-f" " eiwit.pdb "
-.BI "-ox" " cluster.pdb "
-.BI "-od" " edocked.xvg "
-.BI "-of" " efree.xvg "
-.BI "-g" " anadock.log "
-.BI "-[no]h" ""
-.BI "-nice" " int "
-.BI "-[no]xvgr" ""
-.BI "-[no]free" ""
-.BI "-[no]rms" ""
-.BI "-cutoff" " real "
-.SH DESCRIPTION
-anadock analyses the results of an Autodock run and clusters the
-structures together, based on distance or RMSD. The docked energy
-and free energy estimates are analysed, and for each cluster the
-energy statistics are printed.
-
-
-An alternative approach to this is to cluster the structures first
-(using
-.B g_cluster
-and then sort the clusters on either lowest
-energy or average energy.
-.SH FILES
-.BI "-f" " eiwit.pdb"
-.B Input
- Protein data bank file
-
-.BI "-ox" " cluster.pdb"
-.B Output
- Protein data bank file
-
-.BI "-od" " edocked.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "-of" " efree.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "-g" " anadock.log"
-.B Output
- Log file
-
-.SH OTHER OPTIONS
-.BI "-[no]h" "no "
- Print help info and quit
-
-.BI "-nice" " int" " 0"
- Set the nicelevel
-
-.BI "-[no]xvgr" "yes "
- Add specific codes (legends etc.) in the output xvg files for the xmgrace program
-
-.BI "-[no]free" "no "
- Use Free energy estimate from autodock for sorting the classes
-
-.BI "-[no]rms" "yes "
- Cluster on RMS or distance
-
-.BI "-cutoff" " real" " 0.2 "
- Maximum RMSD/distance for belonging to the same cluster
-
+++ /dev/null
-.TH do_dssp 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-do_dssp - assigns secondary structure and calculates solvent accessible surface area
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3do_dssp\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-ssdump" " ssdump.dat "
-.BI "\-map" " ss.map "
-.BI "\-o" " ss.xpm "
-.BI "\-sc" " scount.xvg "
-.BI "\-a" " area.xpm "
-.BI "\-ta" " totarea.xvg "
-.BI "\-aa" " averarea.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-sss" " string "
-.SH DESCRIPTION
-\&\fB do_dssp\fR
-\&reads a trajectory file and computes the secondary structure for
-\&each time frame
-\&calling the dssp program. If you do not have the dssp program,
-\&get it from http://swift.cmbi.ru.nl/gv/dssp. \fB do_dssp\fR assumes
-\&that the dssp executable is located in
-\&\fB /usr/local/bin/dssp\fR. If this is not the case, then you should
-\&set an environment variable \fB DSSP\fR pointing to the dssp
-\&executable, e.g.:
-
-
-\&\fB setenv DSSP /opt/dssp/bin/dssp\fR
-
-
-\&The structure assignment for each residue and time is written to an
-\&\fB .xpm\fR matrix file. This file can be visualized with for instance
-\&\fB xv\fR and can be converted to postscript with \fB xpm2ps\fR.
-\&Individual chains are separated by light grey lines in the \fB .xpm\fR and
-\&postscript files.
-\&The number of residues with each secondary structure type and the
-\&total secondary structure (\fB \-sss\fR) count as a function of
-\&time are also written to file (\fB \-sc\fR).
-
-
-\&Solvent accessible surface (SAS) per residue can be calculated, both in
-\&absolute values (A2) and in fractions of the maximal accessible
-\&surface of a residue. The maximal accessible surface is defined as
-\&the accessible surface of a residue in a chain of glycines.
-\&\fB Note\fR that the program \fB g_sas\fR can also compute SAS
-\&and that is more efficient.
-
-
-\&Finally, this program can dump the secondary structure in a special file
-\&\fB ssdump.dat\fR for usage in the program \fB g_chi\fR. Together
-\&these two programs can be used to analyze dihedral properties as a
-\&function of secondary structure type.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-ssdump" " ssdump.dat"
-.B Output, Opt.
- Generic data file
-
-.BI "\-map" " ss.map"
-.B Input, Lib.
- File that maps matrix data to colors
-
-.BI "\-o" " ss.xpm"
-.B Output
- X PixMap compatible matrix file
-
-.BI "\-sc" " scount.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-a" " area.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-ta" " totarea.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-aa" " averarea.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-sss" " string" " HEBT"
- Secondary structures for structure count
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH editconf 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-editconf - edits the box and writes subgroups
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3editconf\fP
-.BI "\-f" " conf.gro "
-.BI "\-n" " index.ndx "
-.BI "\-o" " out.gro "
-.BI "\-mead" " mead.pqr "
-.BI "\-bf" " bfact.dat "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]w" ""
-.BI "\-[no]ndef" ""
-.BI "\-bt" " enum "
-.BI "\-box" " vector "
-.BI "\-angles" " vector "
-.BI "\-d" " real "
-.BI "\-[no]c" ""
-.BI "\-center" " vector "
-.BI "\-aligncenter" " vector "
-.BI "\-align" " vector "
-.BI "\-translate" " vector "
-.BI "\-rotate" " vector "
-.BI "\-[no]princ" ""
-.BI "\-scale" " vector "
-.BI "\-density" " real "
-.BI "\-[no]pbc" ""
-.BI "\-resnr" " int "
-.BI "\-[no]grasp" ""
-.BI "\-rvdw" " real "
-.BI "\-sig56" " real "
-.BI "\-[no]vdwread" ""
-.BI "\-[no]atom" ""
-.BI "\-[no]legend" ""
-.BI "\-label" " string "
-.BI "\-[no]conect" ""
-.SH DESCRIPTION
-\&\fB editconf\fR converts generic structure format to \fB .gro\fR, \fB .g96\fR
-\&or \fB .pdb\fR.
-\&
-
-
-\&The box can be modified with options \fB \-box\fR, \fB \-d\fR and
-\&\fB \-angles\fR. Both \fB \-box\fR and \fB \-d\fR
-\&will center the system in the box, unless \fB \-noc\fR is used.
-\&
-
-
-\&Option \fB \-bt\fR determines the box type: \fB triclinic\fR is a
-\&triclinic box, \fB cubic\fR is a rectangular box with all sides equal
-\&\fB dodecahedron\fR represents a rhombic dodecahedron and
-\&\fB octahedron\fR is a truncated octahedron.
-\&The last two are special cases of a triclinic box.
-\&The length of the three box vectors of the truncated octahedron is the
-\&shortest distance between two opposite hexagons.
-\&Relative to a cubic box with some periodic image distance, the volume of a
-\&dodecahedron with this same periodic distance is 0.71 times that of the cube,
-\&and that of a truncated octahedron is 0.77 times.
-\&
-
-
-\&Option \fB \-box\fR requires only
-\&one value for a cubic, rhombic dodecahedral, or truncated octahedral box.
-\&
-
-
-\&With \fB \-d\fR and a \fB triclinic\fR box the size of the system in the \fI x\fR\-, \fI y\fR\-,
-\&and \fI z\fR\-directions is used. With \fB \-d\fR and \fB cubic\fR,
-\&\fB dodecahedron\fR or \fB octahedron\fR boxes, the dimensions are set
-\&to the diameter of the system (largest distance between atoms) plus twice
-\&the specified distance.
-\&
-
-
-\&Option \fB \-angles\fR is only meaningful with option \fB \-box\fR and
-\&a triclinic box and cannot be used with option \fB \-d\fR.
-\&
-
-
-\&When \fB \-n\fR or \fB \-ndef\fR is set, a group
-\&can be selected for calculating the size and the geometric center,
-\&otherwise the whole system is used.
-\&
-
-
-\&\fB \-rotate\fR rotates the coordinates and velocities.
-\&
-
-
-\&\fB \-princ\fR aligns the principal axes of the system along the
-\&coordinate axes, with the longest axis aligned with the \fI x\fR\-axis.
-\&This may allow you to decrease the box volume,
-\&but beware that molecules can rotate significantly in a nanosecond.
-\&
-
-
-\&Scaling is applied before any of the other operations are
-\&performed. Boxes and coordinates can be scaled to give a certain density (option
-\&\fB \-density\fR). Note that this may be inaccurate in case a \fB .gro\fR
-\&file is given as input. A special feature of the scaling option is that when the
-\&factor \-1 is given in one dimension, one obtains a mirror image,
-\&mirrored in one of the planes. When one uses \-1 in three dimensions,
-\&a point\-mirror image is obtained.
-
-
-\&Groups are selected after all operations have been applied.
-
-
-\&Periodicity can be removed in a crude manner.
-\&It is important that the box vectors at the bottom of your input file
-\&are correct when the periodicity is to be removed.
-\&
-
-
-\&When writing \fB .pdb\fR files, B\-factors can be
-\&added with the \fB \-bf\fR option. B\-factors are read
-\&from a file with with following format: first line states number of
-\&entries in the file, next lines state an index
-\&followed by a B\-factor. The B\-factors will be attached per residue
-\&unless an index is larger than the number of residues or unless the
-\&\fB \-atom\fR option is set. Obviously, any type of numeric data can
-\&be added instead of B\-factors. \fB \-legend\fR will produce
-\&a row of CA atoms with B\-factors ranging from the minimum to the
-\&maximum value found, effectively making a legend for viewing.
-\&
-
-
-\&With the option \fB \-mead\fR a special \fB .pdb\fR (\fB .pqr\fR)
-\&file for the MEAD electrostatics
-\&program (Poisson\-Boltzmann solver) can be made. A further prerequisite
-\&is that the input file is a run input file.
-\&The B\-factor field is then filled with the Van der Waals radius
-\&of the atoms while the occupancy field will hold the charge.
-\&
-
-
-\&The option \fB \-grasp\fR is similar, but it puts the charges in the B\-factor
-\&and the radius in the occupancy.
-\&
-
-
-\&Option \fB \-align\fR allows alignment
-\&of the principal axis of a specified group against the given vector,
-\&with an optional center of rotation specified by \fB \-aligncenter\fR.
-\&
-
-
-\&Finally, with option \fB \-label\fR, \fB editconf\fR can add a chain identifier
-\&to a \fB .pdb\fR file, which can be useful for analysis with e.g. Rasmol.
-\&
-
-
-\&To convert a truncated octrahedron file produced by a package which uses
-\&a cubic box with the corners cut off (such as GROMOS), use:
-
-\&\fB editconf \-f in \-rotate 0 45 35.264 \-bt o \-box veclen \-o out\fR
-
-\&where \fB veclen\fR is the size of the cubic box times sqrt(3)/2.
-.SH FILES
-.BI "\-f" " conf.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " out.gro"
-.B Output, Opt.
- Structure file: gro g96 pdb etc.
-
-.BI "\-mead" " mead.pqr"
-.B Output, Opt.
- Coordinate file for MEAD
-
-.BI "\-bf" " bfact.dat"
-.B Input, Opt.
- Generic data file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-[no]ndef" "no "
- Choose output from default index groups
-
-.BI "\-bt" " enum" " triclinic"
- Box type for \-box and \-d: \fB triclinic\fR, \fB cubic\fR, \fB dodecahedron\fR or \fB octahedron\fR
-
-.BI "\-box" " vector" " 0 0 0"
- Box vector lengths (a,b,c)
-
-.BI "\-angles" " vector" " 90 90 90"
- Angles between the box vectors (bc,ac,ab)
-
-.BI "\-d" " real" " 0 "
- Distance between the solute and the box
-
-.BI "\-[no]c" "no "
- Center molecule in box (implied by \-box and \-d)
-
-.BI "\-center" " vector" " 0 0 0"
- Coordinates of geometrical center
-
-.BI "\-aligncenter" " vector" " 0 0 0"
- Center of rotation for alignment
-
-.BI "\-align" " vector" " 0 0 0"
- Align to target vector
-
-.BI "\-translate" " vector" " 0 0 0"
- Translation
-
-.BI "\-rotate" " vector" " 0 0 0"
- Rotation around the X, Y and Z axes in degrees
-
-.BI "\-[no]princ" "no "
- Orient molecule(s) along their principal axes
-
-.BI "\-scale" " vector" " 1 1 1"
- Scaling factor
-
-.BI "\-density" " real" " 1000 "
- Density (g/L) of the output box achieved by scaling
-
-.BI "\-[no]pbc" "no "
- Remove the periodicity (make molecule whole again)
-
-.BI "\-resnr" " int" " \-1"
- Renumber residues starting from resnr
-
-.BI "\-[no]grasp" "no "
- Store the charge of the atom in the B\-factor field and the radius of the atom in the occupancy field
-
-.BI "\-rvdw" " real" " 0.12 "
- Default Van der Waals radius (in nm) if one can not be found in the database or if no parameters are present in the topology file
-
-.BI "\-sig56" " real" " 0 "
- Use rmin/2 (minimum in the Van der Waals potential) rather than sigma/2
-
-.BI "\-[no]vdwread" "no "
- Read the Van der Waals radii from the file vdwradii.dat rather than computing the radii based on the force field
-
-.BI "\-[no]atom" "no "
- Force B\-factor attachment per atom
-
-.BI "\-[no]legend" "no "
- Make B\-factor legend
-
-.BI "\-label" " string" " A"
- Add chain label for all residues
-
-.BI "\-[no]conect" "no "
- Add CONECT records to a \fB .pdb\fR file when written. Can only be done when a topology is present
-
-.SH KNOWN PROBLEMS
-\- For complex molecules, the periodicity removal routine may break down, in that case you can use \fB trjconv\fR.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH eneconv 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-eneconv - converts energy files
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3eneconv\fP
-.BI "\-f" " ener.edr "
-.BI "\-o" " fixed.edr "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " real "
-.BI "\-e" " real "
-.BI "\-dt" " real "
-.BI "\-offset" " real "
-.BI "\-[no]settime" ""
-.BI "\-[no]sort" ""
-.BI "\-[no]rmdh" ""
-.BI "\-scalefac" " real "
-.BI "\-[no]error" ""
-.SH DESCRIPTION
-\&With \fI multiple files\fR specified for the \fB \-f\fR option:
-
-\&Concatenates several energy files in sorted order.
-\&In the case of double time frames, the one
-\&in the later file is used. By specifying \fB \-settime\fR you will be
-\&asked for the start time of each file. The input files are taken
-\&from the command line,
-\&such that the command \fB eneconv \-f *.edr \-o fixed.edr\fR should do
-\&the trick.
-
-
-\&With \fI one file\fR specified for \fB \-f\fR:
-
-\&Reads one energy file and writes another, applying the \fB \-dt\fR,
-\&\fB \-offset\fR, \fB \-t0\fR and \fB \-settime\fR options and
-\&converting to a different format if necessary (indicated by file
-\&extentions).
-
-
-\&\fB \-settime\fR is applied first, then \fB \-dt\fR/\fB \-offset\fR
-\&followed by \fB \-b\fR and \fB \-e\fR to select which frames to write.
-.SH FILES
-.BI "\-f" " ener.edr"
-.B Input, Mult.
- Energy file
-
-.BI "\-o" " fixed.edr"
-.B Output
- Energy file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " real" " \-1 "
- First time to use
-
-.BI "\-e" " real" " \-1 "
- Last time to use
-
-.BI "\-dt" " real" " 0 "
- Only write out frame when t MOD dt = offset
-
-.BI "\-offset" " real" " 0 "
- Time offset for \fB \-dt\fR option
-
-.BI "\-[no]settime" "no "
- Change starting time interactively
-
-.BI "\-[no]sort" "yes "
- Sort energy files (not frames)
-
-.BI "\-[no]rmdh" "no "
- Remove free energy block data
-
-.BI "\-scalefac" " real" " 1 "
- Multiply energy component by this factor
-
-.BI "\-[no]error" "yes "
- Stop on errors in the file
-
-.SH KNOWN PROBLEMS
-\- When combining trajectories the sigma and E2 (necessary for statistics) are not updated correctly. Only the actual energy is correct. One thus has to compute statistics in another way.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_anadock 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_anadock - cluster structures from Autodock runs
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_anadock\fP
-.BI "\-f" " eiwit.pdb "
-.BI "\-ox" " cluster.pdb "
-.BI "\-od" " edocked.xvg "
-.BI "\-of" " efree.xvg "
-.BI "\-g" " anadock.log "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-xvg" " enum "
-.BI "\-[no]free" ""
-.BI "\-[no]rms" ""
-.BI "\-cutoff" " real "
-.SH DESCRIPTION
-\&\fB g_anadock\fR analyses the results of an Autodock run and clusters the
-\&structures together, based on distance or RMSD. The docked energy
-\&and free energy estimates are analysed, and for each cluster the
-\&energy statistics are printed.
-
-
-\&An alternative approach to this is to cluster the structures first
-\&using \fB g_cluster\fR and then sort the clusters on either lowest
-\&energy or average energy.
-.SH FILES
-.BI "\-f" " eiwit.pdb"
-.B Input
- Protein data bank file
-
-.BI "\-ox" " cluster.pdb"
-.B Output
- Protein data bank file
-
-.BI "\-od" " edocked.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-of" " efree.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-g" " anadock.log"
-.B Output
- Log file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]free" "no "
- Use Free energy estimate from autodock for sorting the classes
-
-.BI "\-[no]rms" "yes "
- Cluster on RMS or distance
-
-.BI "\-cutoff" " real" " 0.2 "
- Maximum RMSD/distance for belonging to the same cluster
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_anaeig 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_anaeig - analyzes the eigenvectors
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_anaeig\fP
-.BI "\-v" " eigenvec.trr "
-.BI "\-v2" " eigenvec2.trr "
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-eig" " eigenval.xvg "
-.BI "\-eig2" " eigenval2.xvg "
-.BI "\-comp" " eigcomp.xvg "
-.BI "\-rmsf" " eigrmsf.xvg "
-.BI "\-proj" " proj.xvg "
-.BI "\-2d" " 2dproj.xvg "
-.BI "\-3d" " 3dproj.pdb "
-.BI "\-filt" " filtered.xtc "
-.BI "\-extr" " extreme.pdb "
-.BI "\-over" " overlap.xvg "
-.BI "\-inpr" " inprod.xpm "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-first" " int "
-.BI "\-last" " int "
-.BI "\-skip" " int "
-.BI "\-max" " real "
-.BI "\-nframes" " int "
-.BI "\-[no]split" ""
-.BI "\-[no]entropy" ""
-.BI "\-temp" " real "
-.BI "\-nevskip" " int "
-.SH DESCRIPTION
-\&\fB g_anaeig\fR analyzes eigenvectors. The eigenvectors can be of a
-\&covariance matrix (\fB g_covar\fR) or of a Normal Modes analysis
-\&(\fB g_nmeig\fR).
-
-
-\&When a trajectory is projected on eigenvectors, all structures are
-\&fitted to the structure in the eigenvector file, if present, otherwise
-\&to the structure in the structure file. When no run input file is
-\&supplied, periodicity will not be taken into account. Most analyses
-\&are performed on eigenvectors \fB \-first\fR to \fB \-last\fR, but when
-\&\fB \-first\fR is set to \-1 you will be prompted for a selection.
-
-
-\&\fB \-comp\fR: plot the vector components per atom of eigenvectors
-\&\fB \-first\fR to \fB \-last\fR.
-
-
-\&\fB \-rmsf\fR: plot the RMS fluctuation per atom of eigenvectors
-\&\fB \-first\fR to \fB \-last\fR (requires \fB \-eig\fR).
-
-
-\&\fB \-proj\fR: calculate projections of a trajectory on eigenvectors
-\&\fB \-first\fR to \fB \-last\fR.
-\&The projections of a trajectory on the eigenvectors of its
-\&covariance matrix are called principal components (pc's).
-\&It is often useful to check the cosine content of the pc's,
-\&since the pc's of random diffusion are cosines with the number
-\&of periods equal to half the pc index.
-\&The cosine content of the pc's can be calculated with the program
-\&\fB g_analyze\fR.
-
-
-\&\fB \-2d\fR: calculate a 2d projection of a trajectory on eigenvectors
-\&\fB \-first\fR and \fB \-last\fR.
-
-
-\&\fB \-3d\fR: calculate a 3d projection of a trajectory on the first
-\&three selected eigenvectors.
-
-
-\&\fB \-filt\fR: filter the trajectory to show only the motion along
-\&eigenvectors \fB \-first\fR to \fB \-last\fR.
-
-
-\&\fB \-extr\fR: calculate the two extreme projections along a trajectory
-\&on the average structure and interpolate \fB \-nframes\fR frames
-\&between them, or set your own extremes with \fB \-max\fR. The
-\&eigenvector \fB \-first\fR will be written unless \fB \-first\fR and
-\&\fB \-last\fR have been set explicitly, in which case all eigenvectors
-\&will be written to separate files. Chain identifiers will be added
-\&when writing a \fB .pdb\fR file with two or three structures (you
-\&can use \fB rasmol \-nmrpdb\fR to view such a \fB .pdb\fR file).
-
-
-\& Overlap calculations between covariance analysis:
-
-\& \fB Note:\fR the analysis should use the same fitting structure
-
-
-\&\fB \-over\fR: calculate the subspace overlap of the eigenvectors in
-\&file \fB \-v2\fR with eigenvectors \fB \-first\fR to \fB \-last\fR
-\&in file \fB \-v\fR.
-
-
-\&\fB \-inpr\fR: calculate a matrix of inner\-products between
-\&eigenvectors in files \fB \-v\fR and \fB \-v2\fR. All eigenvectors
-\&of both files will be used unless \fB \-first\fR and \fB \-last\fR
-\&have been set explicitly.
-
-
-\&When \fB \-v\fR, \fB \-eig\fR, \fB \-v2\fR and \fB \-eig2\fR are given,
-\&a single number for the overlap between the covariance matrices is
-\&generated. The formulas are:
-
-\& difference = sqrt(tr((sqrt(M1) \- sqrt(M2))2))
-
-\&normalized overlap = 1 \- difference/sqrt(tr(M1) + tr(M2))
-
-\& shape overlap = 1 \- sqrt(tr((sqrt(M1/tr(M1)) \- sqrt(M2/tr(M2)))2))
-
-\&where M1 and M2 are the two covariance matrices and tr is the trace
-\&of a matrix. The numbers are proportional to the overlap of the square
-\&root of the fluctuations. The normalized overlap is the most useful
-\&number, it is 1 for identical matrices and 0 when the sampled
-\&subspaces are orthogonal.
-
-
-\&When the \fB \-entropy\fR flag is given an entropy estimate will be
-\&computed based on the Quasiharmonic approach and based on
-\&Schlitter's formula.
-.SH FILES
-.BI "\-v" " eigenvec.trr"
-.B Input
- Full precision trajectory: trr trj cpt
-
-.BI "\-v2" " eigenvec2.trr"
-.B Input, Opt.
- Full precision trajectory: trr trj cpt
-
-.BI "\-f" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-eig" " eigenval.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-eig2" " eigenval2.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-comp" " eigcomp.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-rmsf" " eigrmsf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-proj" " proj.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-2d" " 2dproj.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-3d" " 3dproj.pdb"
-.B Output, Opt.
- Structure file: gro g96 pdb etc.
-
-.BI "\-filt" " filtered.xtc"
-.B Output, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-extr" " extreme.pdb"
-.B Output, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-over" " overlap.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-inpr" " inprod.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-first" " int" " 1"
- First eigenvector for analysis (\-1 is select)
-
-.BI "\-last" " int" " 8"
- Last eigenvector for analysis (\-1 is till the last)
-
-.BI "\-skip" " int" " 1"
- Only analyse every nr\-th frame
-
-.BI "\-max" " real" " 0 "
- Maximum for projection of the eigenvector on the average structure, max=0 gives the extremes
-
-.BI "\-nframes" " int" " 2"
- Number of frames for the extremes output
-
-.BI "\-[no]split" "no "
- Split eigenvector projections where time is zero
-
-.BI "\-[no]entropy" "no "
- Compute entropy according to the Quasiharmonic formula or Schlitter's method.
-
-.BI "\-temp" " real" " 298.15"
- Temperature for entropy calculations
-
-.BI "\-nevskip" " int" " 6"
- Number of eigenvalues to skip when computing the entropy due to the quasi harmonic approximation. When you do a rotational and/or translational fit prior to the covariance analysis, you get 3 or 6 eigenvalues that are very close to zero, and which should not be taken into account when computing the entropy.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_analyze 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_analyze - analyzes data sets
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_analyze\fP
-.BI "\-f" " graph.xvg "
-.BI "\-ac" " autocorr.xvg "
-.BI "\-msd" " msd.xvg "
-.BI "\-cc" " coscont.xvg "
-.BI "\-dist" " distr.xvg "
-.BI "\-av" " average.xvg "
-.BI "\-ee" " errest.xvg "
-.BI "\-bal" " ballisitc.xvg "
-.BI "\-g" " fitlog.log "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]time" ""
-.BI "\-b" " real "
-.BI "\-e" " real "
-.BI "\-n" " int "
-.BI "\-[no]d" ""
-.BI "\-bw" " real "
-.BI "\-errbar" " enum "
-.BI "\-[no]integrate" ""
-.BI "\-aver_start" " real "
-.BI "\-[no]xydy" ""
-.BI "\-[no]regression" ""
-.BI "\-[no]luzar" ""
-.BI "\-temp" " real "
-.BI "\-fitstart" " real "
-.BI "\-fitend" " real "
-.BI "\-smooth" " real "
-.BI "\-filter" " real "
-.BI "\-[no]power" ""
-.BI "\-[no]subav" ""
-.BI "\-[no]oneacf" ""
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_analyze\fR reads an ASCII file and analyzes data sets.
-\&A line in the input file may start with a time
-\&(see option \fB \-time\fR) and any number of \fI y\fR\-values may follow.
-\&Multiple sets can also be
-\&read when they are separated by & (option \fB \-n\fR);
-\&in this case only one \fI y\fR\-value is read from each line.
-\&All lines starting with and @ are skipped.
-\&All analyses can also be done for the derivative of a set
-\&(option \fB \-d\fR).
-
-
-\&All options, except for \fB \-av\fR and \fB \-power\fR, assume that the
-\&points are equidistant in time.
-
-
-\&\fB g_analyze\fR always shows the average and standard deviation of each
-\&set, as well as the relative deviation of the third
-\&and fourth cumulant from those of a Gaussian distribution with the same
-\&standard deviation.
-
-
-\&Option \fB \-ac\fR produces the autocorrelation function(s).
-
-
-\&Option \fB \-cc\fR plots the resemblance of set i with a cosine of
-\&i/2 periods. The formula is:
-2 (int0\-T y(t) cos(i pi t) dt)2 / int0\-T y(t) y(t) dt
-
-\&This is useful for principal components obtained from covariance
-\&analysis, since the principal components of random diffusion are
-\&pure cosines.
-
-
-\&Option \fB \-msd\fR produces the mean square displacement(s).
-
-
-\&Option \fB \-dist\fR produces distribution plot(s).
-
-
-\&Option \fB \-av\fR produces the average over the sets.
-\&Error bars can be added with the option \fB \-errbar\fR.
-\&The errorbars can represent the standard deviation, the error
-\&(assuming the points are independent) or the interval containing
-\&90% of the points, by discarding 5% of the points at the top and
-\&the bottom.
-
-
-\&Option \fB \-ee\fR produces error estimates using block averaging.
-\&A set is divided in a number of blocks and averages are calculated for
-\&each block. The error for the total average is calculated from
-\&the variance between averages of the m blocks B_i as follows:
-\&error2 = Sum (B_i \- B)2 / (m*(m\-1)).
-\&These errors are plotted as a function of the block size.
-\&Also an analytical block average curve is plotted, assuming
-\&that the autocorrelation is a sum of two exponentials.
-\&The analytical curve for the block average is:
-
-\&f(t) = sigma\fB *\fRsqrt(2/T ( alpha (tau1 ((exp(\-t/tau1) \- 1) tau1/t + 1)) +
-
-\& (1\-alpha) (tau2 ((exp(\-t/tau2) \- 1) tau2/t + 1)))),
-where T is the total time.
-\&alpha, tau1 and tau2 are obtained by fitting f2(t) to error2.
-\&When the actual block average is very close to the analytical curve,
-\&the error is sigma\fB *\fRsqrt(2/T (a tau1 + (1\-a) tau2)).
-\&The complete derivation is given in
-\&B. Hess, J. Chem. Phys. 116:209\-217, 2002.
-
-
-\&Option \fB \-bal\fR finds and subtracts the ultrafast "ballistic"
-\&component from a hydrogen bond autocorrelation function by the fitting
-\&of a sum of exponentials, as described in e.g.
-\&O. Markovitch, J. Chem. Phys. 129:084505, 2008. The fastest term
-\&is the one with the most negative coefficient in the exponential,
-\&or with \fB \-d\fR, the one with most negative time derivative at time 0.
-\&\fB \-nbalexp\fR sets the number of exponentials to fit.
-
-
-\&Option \fB \-gem\fR fits bimolecular rate constants ka and kb
-\&(and optionally kD) to the hydrogen bond autocorrelation function
-\&according to the reversible geminate recombination model. Removal of
-\&the ballistic component first is strongly adviced. The model is presented in
-\&O. Markovitch, J. Chem. Phys. 129:084505, 2008.
-
-
-\&Option \fB \-filter\fR prints the RMS high\-frequency fluctuation
-\&of each set and over all sets with respect to a filtered average.
-\&The filter is proportional to cos(pi t/len) where t goes from \-len/2
-\&to len/2. len is supplied with the option \fB \-filter\fR.
-\&This filter reduces oscillations with period len/2 and len by a factor
-\&of 0.79 and 0.33 respectively.
-
-
-\&Option \fB \-g\fR fits the data to the function given with option
-\&\fB \-fitfn\fR.
-
-
-\&Option \fB \-power\fR fits the data to b ta, which is accomplished
-\&by fitting to a t + b on log\-log scale. All points after the first
-\&zero or with a negative value are ignored.
-
-Option \fB \-luzar\fR performs a Luzar & Chandler kinetics analysis
-\&on output from \fB g_hbond\fR. The input file can be taken directly
-\&from \fB g_hbond \-ac\fR, and then the same result should be produced.
-.SH FILES
-.BI "\-f" " graph.xvg"
-.B Input
- xvgr/xmgr file
-
-.BI "\-ac" " autocorr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-msd" " msd.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-cc" " coscont.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-dist" " distr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-av" " average.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ee" " errest.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bal" " ballisitc.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-g" " fitlog.log"
-.B Output, Opt.
- Log file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]time" "yes "
- Expect a time in the input
-
-.BI "\-b" " real" " \-1 "
- First time to read from set
-
-.BI "\-e" " real" " \-1 "
- Last time to read from set
-
-.BI "\-n" " int" " 1"
- Read sets separated by &
-
-.BI "\-[no]d" "no "
- Use the derivative
-
-.BI "\-bw" " real" " 0.1 "
- Binwidth for the distribution
-
-.BI "\-errbar" " enum" " none"
- Error bars for \fB \-av\fR: \fB none\fR, \fB stddev\fR, \fB error\fR or \fB 90\fR
-
-.BI "\-[no]integrate" "no "
- Integrate data function(s) numerically using trapezium rule
-
-.BI "\-aver_start" " real" " 0 "
- Start averaging the integral from here
-
-.BI "\-[no]xydy" "no "
- Interpret second data set as error in the y values for integrating
-
-.BI "\-[no]regression" "no "
- Perform a linear regression analysis on the data. If \fB \-xydy\fR is set a second set will be interpreted as the error bar in the Y value. Otherwise, if multiple data sets are present a multilinear regression will be performed yielding the constant A that minimize chi2 = (y \- A0 x0 \- A1 x1 \- ... \- AN xN)2 where now Y is the first data set in the input file and xi the others. Do read the information at the option \fB \-time\fR.
-
-.BI "\-[no]luzar" "no "
- Do a Luzar and Chandler analysis on a correlation function and related as produced by \fB g_hbond\fR. When in addition the \fB \-xydy\fR flag is given the second and fourth column will be interpreted as errors in c(t) and n(t).
-
-.BI "\-temp" " real" " 298.15"
- Temperature for the Luzar hydrogen bonding kinetics analysis
-
-.BI "\-fitstart" " real" " 1 "
- Time (ps) from which to start fitting the correlation functions in order to obtain the forward and backward rate constants for HB breaking and formation
-
-.BI "\-fitend" " real" " 60 "
- Time (ps) where to stop fitting the correlation functions in order to obtain the forward and backward rate constants for HB breaking and formation. Only with \fB \-gem\fR
-
-.BI "\-smooth" " real" " \-1 "
- If = 0, the tail of the ACF will be smoothed by fitting it to an exponential function: y = A exp(\-x/tau)
-
-.BI "\-filter" " real" " 0 "
- Print the high\-frequency fluctuation after filtering with a cosine filter of length
-
-.BI "\-[no]power" "no "
- Fit data to: b ta
-
-.BI "\-[no]subav" "yes "
- Subtract the average before autocorrelating
-
-.BI "\-[no]oneacf" "no "
- Calculate one ACF over all sets
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_angle 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_angle - calculates distributions and correlations for angles and dihedrals
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_angle\fP
-.BI "\-f" " traj.xtc "
-.BI "\-n" " angle.ndx "
-.BI "\-od" " angdist.xvg "
-.BI "\-ov" " angaver.xvg "
-.BI "\-of" " dihfrac.xvg "
-.BI "\-ot" " dihtrans.xvg "
-.BI "\-oh" " trhisto.xvg "
-.BI "\-oc" " dihcorr.xvg "
-.BI "\-or" " traj.trr "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-type" " enum "
-.BI "\-[no]all" ""
-.BI "\-binwidth" " real "
-.BI "\-[no]periodic" ""
-.BI "\-[no]chandler" ""
-.BI "\-[no]avercorr" ""
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_angle\fR computes the angle distribution for a number of angles
-\&or dihedrals. This way you can check whether your simulation
-\&is correct. With option \fB \-ov\fR you can plot the average angle of
-\&a group of angles as a function of time. With the \fB \-all\fR option
-\&the first graph is the average, the rest are the individual angles.
-
-
-\&With the \fB \-of\fR option, \fB g_angle\fR also calculates the fraction of trans
-\&dihedrals (only for dihedrals) as function of time, but this is
-\&probably only fun for a selected few.
-
-
-\&With option \fB \-oc\fR a dihedral correlation function is calculated.
-
-
-\&It should be noted that the index file should contain
-\&atom\-triples for angles or atom\-quadruplets for dihedrals.
-\&If this is not the case, the program will crash.
-
-
-\&With option \fB \-or\fR a trajectory file is dumped containing cos and
-\&sin of selected dihedral angles which subsequently can be used as
-\&input for a PCA analysis using \fB g_covar\fR.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " angle.ndx"
-.B Input
- Index file
-
-.BI "\-od" " angdist.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-ov" " angaver.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-of" " dihfrac.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ot" " dihtrans.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oh" " trhisto.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oc" " dihcorr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-or" " traj.trr"
-.B Output, Opt.
- Trajectory in portable xdr format
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-type" " enum" " angle"
- Type of angle to analyse: \fB angle\fR, \fB dihedral\fR, \fB improper\fR or \fB ryckaert\-bellemans\fR
-
-.BI "\-[no]all" "no "
- Plot all angles separately in the averages file, in the order of appearance in the index file.
-
-.BI "\-binwidth" " real" " 1 "
- binwidth (degrees) for calculating the distribution
-
-.BI "\-[no]periodic" "yes "
- Print dihedral angles modulo 360 degrees
-
-.BI "\-[no]chandler" "no "
- Use Chandler correlation function (N[trans] = 1, N[gauche] = 0) rather than cosine correlation function. Trans is defined as phi \-60 or phi 60.
-
-.BI "\-[no]avercorr" "no "
- Average the correlation functions for the individual angles/dihedrals
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH KNOWN PROBLEMS
-\- Counting transitions only works for dihedrals with multiplicity 3
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_bar 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_bar - calculates free energy difference estimates through Bennett's acceptance ratio
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_bar\fP
-.BI "\-f" " dhdl.xvg "
-.BI "\-g" " ener.edr "
-.BI "\-o" " bar.xvg "
-.BI "\-oi" " barint.xvg "
-.BI "\-oh" " histogram.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-b" " real "
-.BI "\-e" " real "
-.BI "\-temp" " real "
-.BI "\-prec" " int "
-.BI "\-nbmin" " int "
-.BI "\-nbmax" " int "
-.BI "\-nbin" " int "
-.SH DESCRIPTION
-\&\fB g_bar\fR calculates free energy difference estimates through
-\&Bennett's acceptance ratio method (BAR). It also automatically
-\&adds series of individual free energies obtained with BAR into
-\&a combined free energy estimate.
-
-
-\&Every individual BAR free energy difference relies on two
-\&simulations at different states: say state A and state B, as
-\&controlled by a parameter, lambda (see the \fB .mdp\fR parameter
-\&\fB init_lambda\fR). The BAR method calculates a ratio of weighted
-\&average of the Hamiltonian difference of state B given state A and
-\&vice versa. If the Hamiltonian does not depend linearly on lambda
-\&(in which case we can extrapolate the derivative of the Hamiltonian
-\&with respect to lambda, as is the default when \fB free_energy\fR is on),
-\&the energy differences to the other state need to be calculated
-\&explicitly during the simulation. This can be controlled with
-\&the \fB .mdp\fR option \fB foreign_lambda\fR.
-
-
-\&Input option \fB \-f\fR expects multiple \fB dhdl.xvg\fR files.
-\&Two types of input files are supported:
-
-\&\fB *\fR Files with only one \fI y\fR\-value, for such files it is assumed
-\& that the \fI y\fR\-value is dH/dlambda and that the Hamiltonian depends
-\& linearly on lambda. The lambda value of the simulation is inferred
-\& from the subtitle (if present), otherwise from a number in the
-\& subdirectory in the file name.
-\&
-
-\&\fB *\fR Files with more than one \fI y\fR\-value. The files should have columns
-\& with dH/dlambda and Deltalambda. The lambda values are inferred
-\& from the legends: lambda of the simulation from the legend of dH/dlambda
-\& and the foreign lambda values from the legends of Delta H.
-
-
-\&The lambda of the simulation is parsed from \fB dhdl.xvg\fR file's legend
-\&containing the string 'dH', the foreign lambda values from the legend
-\&containing the capitalized letters 'D' and 'H'. The temperature
-\&is parsed from the legend line containing 'T ='.
-
-
-\&The input option \fB \-g\fR expects multiple \fB .edr\fR files.
-\&These can contain either lists of energy differences (see the
-\&\fB .mdp\fR option \fB separate_dhdl_file\fR), or a series of histograms
-\&(see the \fB .mdp\fR options \fB dh_hist_size\fR and \fB dh_hist_spacing\fR).
-\&The temperature and lambda values are automatically deduced from
-\&the \fB ener.edr\fR file.
-
-The free energy estimates are determined using BAR with bisection,
-\&with the precision of the output set with \fB \-prec\fR.
-\&An error estimate taking into account time correlations
-\&is made by splitting the data into blocks and determining
-\&the free energy differences over those blocks and assuming
-\&the blocks are independent.
-\&The final error estimate is determined from the average variance
-\&over 5 blocks. A range of block numbers for error estimation can
-\&be provided with the options \fB \-nbmin\fR and \fB \-nbmax\fR.
-
-
-\&\fB g_bar\fR tries to aggregate samples with the same 'native' and 'foreign'
-\&lambda values, but always assumes independent samples. \fB Note\fR that
-\&when aggregating energy differences/derivatives with different
-\&sampling intervals, this is almost certainly not correct. Usually
-\&subsequent energies are correlated and different time intervals mean
-\&different degrees of correlation between samples.
-
-
-\&The results are split in two parts: the last part contains the final
-\&results in kJ/mol, together with the error estimate for each part
-\&and the total. The first part contains detailed free energy
-\&difference estimates and phase space overlap measures in units of
-\&kT (together with their computed error estimate). The printed
-\&values are:
-
-\&\fB *\fR lam_A: the lambda values for point A.
-
-\&\fB *\fR lam_B: the lambda values for point B.
-
-\&\fB *\fR DG: the free energy estimate.
-
-\&\fB *\fR s_A: an estimate of the relative entropy of B in A.
-
-\&\fB *\fR s_A: an estimate of the relative entropy of A in B.
-
-\&\fB *\fR stdev: an estimate expected per\-sample standard deviation.
-
-
-\&The relative entropy of both states in each other's ensemble can be
-\&interpreted as a measure of phase space overlap:
-\&the relative entropy s_A of the work samples of lambda_B in the
-\&ensemble of lambda_A (and vice versa for s_B), is a
-\&measure of the 'distance' between Boltzmann distributions of
-\&the two states, that goes to zero for identical distributions. See
-\&Wu & Kofke, J. Chem. Phys. 123 084109 (2005) for more information.
-\&
-
-
-\&The estimate of the expected per\-sample standard deviation, as given
-\&in Bennett's original BAR paper: Bennett, J. Comp. Phys. 22, p 245 (1976).
-\&Eq. 10 therein gives an estimate of the quality of sampling (not directly
-\&of the actual statistical error, because it assumes independent samples).
-
-
-\&To get a visual estimate of the phase space overlap, use the
-\&\fB \-oh\fR option to write series of histograms, together with the
-\&\fB \-nbin\fR option.
-
-
-.SH FILES
-.BI "\-f" " dhdl.xvg"
-.B Input, Opt., Mult.
- xvgr/xmgr file
-
-.BI "\-g" " ener.edr"
-.B Input, Opt., Mult.
- Energy file
-
-.BI "\-o" " bar.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oi" " barint.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oh" " histogram.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-b" " real" " 0 "
- Begin time for BAR
-
-.BI "\-e" " real" " \-1 "
- End time for BAR
-
-.BI "\-temp" " real" " \-1 "
- Temperature (K)
-
-.BI "\-prec" " int" " 2"
- The number of digits after the decimal point
-
-.BI "\-nbmin" " int" " 5"
- Minimum number of blocks for error estimation
-
-.BI "\-nbmax" " int" " 5"
- Maximum number of blocks for error estimation
-
-.BI "\-nbin" " int" " 100"
- Number of bins for histogram output
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_bond 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_bond - calculates distances between atoms
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_bond\fP
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " bonds.xvg "
-.BI "\-l" " bonds.log "
-.BI "\-d" " distance.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-blen" " real "
-.BI "\-tol" " real "
-.BI "\-[no]aver" ""
-.BI "\-[no]averdist" ""
-.SH DESCRIPTION
-\&\fB g_bond\fR makes a distribution of bond lengths. If all is well a
-\&Gaussian distribution should be made when using a harmonic potential.
-\&Bonds are read from a single group in the index file in order i1\-j1
-\&i2\-j2 through in\-jn.
-
-
-\&\fB \-tol\fR gives the half\-width of the distribution as a fraction
-\&of the bondlength (\fB \-blen\fR). That means, for a bond of 0.2
-\&a tol of 0.1 gives a distribution from 0.18 to 0.22.
-
-
-\&Option \fB \-d\fR plots all the distances as a function of time.
-\&This requires a structure file for the atom and residue names in
-\&the output. If however the option \fB \-averdist\fR is given (as well
-\&or separately) the average bond length is plotted instead.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-o" " bonds.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-l" " bonds.log"
-.B Output, Opt.
- Log file
-
-.BI "\-d" " distance.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-blen" " real" " \-1 "
- Bond length. By default length of first bond
-
-.BI "\-tol" " real" " 0.1 "
- Half width of distribution as fraction of blen
-
-.BI "\-[no]aver" "yes "
- Average bond length distributions
-
-.BI "\-[no]averdist" "yes "
- Average distances (turns on \fB \-d\fR)
-
-.SH KNOWN PROBLEMS
-\- It should be possible to get bond information from the topology.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_bundle 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_bundle - analyzes bundles of axes, e.g. helices
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_bundle\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-ol" " bun_len.xvg "
-.BI "\-od" " bun_dist.xvg "
-.BI "\-oz" " bun_z.xvg "
-.BI "\-ot" " bun_tilt.xvg "
-.BI "\-otr" " bun_tiltr.xvg "
-.BI "\-otl" " bun_tiltl.xvg "
-.BI "\-ok" " bun_kink.xvg "
-.BI "\-okr" " bun_kinkr.xvg "
-.BI "\-okl" " bun_kinkl.xvg "
-.BI "\-oa" " axes.pdb "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-xvg" " enum "
-.BI "\-na" " int "
-.BI "\-[no]z" ""
-.SH DESCRIPTION
-\&\fB g_bundle\fR analyzes bundles of axes. The axes can be for instance
-\&helix axes. The program reads two index groups and divides both
-\&of them in \fB \-na\fR parts. The centers of mass of these parts
-\&define the tops and bottoms of the axes.
-\&Several quantities are written to file:
-\&the axis length, the distance and the z\-shift of the axis mid\-points
-\&with respect to the average center of all axes, the total tilt,
-\&the radial tilt and the lateral tilt with respect to the average axis.
-\&
-
-
-\&With options \fB \-ok\fR, \fB \-okr\fR and \fB \-okl\fR the total,
-\&radial and lateral kinks of the axes are plotted. An extra index
-\&group of kink atoms is required, which is also divided into \fB \-na\fR
-\&parts. The kink angle is defined as the angle between the kink\-top and
-\&the bottom\-kink vectors.
-\&
-
-
-\&With option \fB \-oa\fR the top, mid (or kink when \fB \-ok\fR is set)
-\&and bottom points of each axis
-\&are written to a \fB .pdb\fR file each frame. The residue numbers correspond
-\&to the axis numbers. When viewing this file with Rasmol, use the
-\&command line option \fB \-nmrpdb\fR, and type \fB set axis true\fR to
-\&display the reference axis.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-ol" " bun_len.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-od" " bun_dist.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-oz" " bun_z.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-ot" " bun_tilt.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-otr" " bun_tiltr.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-otl" " bun_tiltl.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-ok" " bun_kink.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-okr" " bun_kinkr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-okl" " bun_kinkl.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oa" " axes.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-na" " int" " 0"
- Number of axes
-
-.BI "\-[no]z" "no "
- Use the \fI z\fR\-axis as reference instead of the average axis
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_chi 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_chi - calculates everything you want to know about chi and other dihedrals
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_chi\fP
-.BI "\-s" " conf.gro "
-.BI "\-f" " traj.xtc "
-.BI "\-o" " order.xvg "
-.BI "\-p" " order.pdb "
-.BI "\-ss" " ssdump.dat "
-.BI "\-jc" " Jcoupling.xvg "
-.BI "\-corr" " dihcorr.xvg "
-.BI "\-g" " chi.log "
-.BI "\-ot" " dihtrans.xvg "
-.BI "\-oh" " trhisto.xvg "
-.BI "\-rt" " restrans.xvg "
-.BI "\-cp" " chiprodhisto.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-r0" " int "
-.BI "\-[no]phi" ""
-.BI "\-[no]psi" ""
-.BI "\-[no]omega" ""
-.BI "\-[no]rama" ""
-.BI "\-[no]viol" ""
-.BI "\-[no]periodic" ""
-.BI "\-[no]all" ""
-.BI "\-[no]rad" ""
-.BI "\-[no]shift" ""
-.BI "\-binwidth" " int "
-.BI "\-core_rotamer" " real "
-.BI "\-maxchi" " enum "
-.BI "\-[no]normhisto" ""
-.BI "\-[no]ramomega" ""
-.BI "\-bfact" " real "
-.BI "\-[no]chi_prod" ""
-.BI "\-[no]HChi" ""
-.BI "\-bmax" " real "
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_chi\fR computes phi, psi, omega, and chi dihedrals for all your
-\&amino acid backbone and sidechains.
-\&It can compute dihedral angle as a function of time, and as
-\&histogram distributions.
-\&The distributions \fB (histo\-(dihedral)(RESIDUE).xvg\fR) are cumulative over all residues of each type.
-
-
-\&If option \fB \-corr\fR is given, the program will
-\&calculate dihedral autocorrelation functions. The function used
-\&is C(t) = cos(chi(tau)) cos(chi(tau+t)) . The use of cosines
-\&rather than angles themselves, resolves the problem of periodicity.
-\&(Van der Spoel & Berendsen (1997), Biophys. J. 72, 2032\-2041).
-\&Separate files for each dihedral of each residue
-\&\fB (corr(dihedral)(RESIDUE)(nresnr).xvg\fR) are output, as well as a
-\&file containing the information for all residues (argument of \fB \-corr\fR).
-
-
-\&With option \fB \-all\fR, the angles themselves as a function of time for
-\&each residue are printed to separate files \fB (dihedral)(RESIDUE)(nresnr).xvg\fR.
-\&These can be in radians or degrees.
-
-
-\&A log file (argument \fB \-g\fR) is also written. This contains
-
-\&(a) information about the number of residues of each type.
-
-\&(b) The NMR 3J coupling constants from the Karplus equation.
-
-\&(c) a table for each residue of the number of transitions between
-\&rotamers per nanosecond, and the order parameter S2 of each dihedral.
-
-\&(d) a table for each residue of the rotamer occupancy.
-
-
-\&All rotamers are taken as 3\-fold, except for omega and chi dihedrals
-\&to planar groups (i.e. chi2 of aromatics, Asp and Asn; chi3 of Glu
-\&and Gln; and chi4 of Arg), which are 2\-fold. "rotamer 0" means
-\&that the dihedral was not in the core region of each rotamer.
-\&The width of the core region can be set with \fB \-core_rotamer\fR
-
-
-\&The S2 order parameters are also output to an \fB .xvg\fR file
-\&(argument \fB \-o\fR ) and optionally as a \fB .pdb\fR file with
-\&the S2 values as B\-factor (argument \fB \-p\fR).
-\&The total number of rotamer transitions per timestep
-\&(argument \fB \-ot\fR), the number of transitions per rotamer
-\&(argument \fB \-rt\fR), and the 3J couplings (argument \fB \-jc\fR),
-\&can also be written to \fB .xvg\fR files.
-
-
-\&If \fB \-chi_prod\fR is set (and \fB \-maxchi\fR 0), cumulative rotamers, e.g.
-\&1+9(chi1\-1)+3(chi2\-1)+(chi3\-1) (if the residue has three 3\-fold
-\&dihedrals and \fB \-maxchi\fR = 3)
-\&are calculated. As before, if any dihedral is not in the core region,
-\&the rotamer is taken to be 0. The occupancies of these cumulative
-\&rotamers (starting with rotamer 0) are written to the file
-\&that is the argument of \fB \-cp\fR, and if the \fB \-all\fR flag
-\&is given, the rotamers as functions of time
-\&are written to \fB chiproduct(RESIDUE)(nresnr).xvg\fR
-\&and their occupancies to \fB histo\-chiproduct(RESIDUE)(nresnr).xvg\fR.
-
-
-\&The option \fB \-r\fR generates a contour plot of the average omega angle
-\&as a function of the phi and psi angles, that is, in a Ramachandran plot
-\&the average omega angle is plotted using color coding.
-.SH FILES
-.BI "\-s" " conf.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-o" " order.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-p" " order.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-ss" " ssdump.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-jc" " Jcoupling.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-corr" " dihcorr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-g" " chi.log"
-.B Output
- Log file
-
-.BI "\-ot" " dihtrans.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oh" " trhisto.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-rt" " restrans.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-cp" " chiprodhisto.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-r0" " int" " 1"
- starting residue
-
-.BI "\-[no]phi" "no "
- Output for phi dihedral angles
-
-.BI "\-[no]psi" "no "
- Output for psi dihedral angles
-
-.BI "\-[no]omega" "no "
- Output for omega dihedrals (peptide bonds)
-
-.BI "\-[no]rama" "no "
- Generate phi/psi and chi1/chi2 Ramachandran plots
-
-.BI "\-[no]viol" "no "
- Write a file that gives 0 or 1 for violated Ramachandran angles
-
-.BI "\-[no]periodic" "yes "
- Print dihedral angles modulo 360 degrees
-
-.BI "\-[no]all" "no "
- Output separate files for every dihedral.
-
-.BI "\-[no]rad" "no "
- in angle vs time files, use radians rather than degrees.
-
-.BI "\-[no]shift" "no "
- Compute chemical shifts from phi/psi angles
-
-.BI "\-binwidth" " int" " 1"
- bin width for histograms (degrees)
-
-.BI "\-core_rotamer" " real" " 0.5 "
- only the central \fB \-core_rotamer\fR*(360/multiplicity) belongs to each rotamer (the rest is assigned to rotamer 0)
-
-.BI "\-maxchi" " enum" " 0"
- calculate first ndih chi dihedrals: \fB 0\fR, \fB 1\fR, \fB 2\fR, \fB 3\fR, \fB 4\fR, \fB 5\fR or \fB 6\fR
-
-.BI "\-[no]normhisto" "yes "
- Normalize histograms
-
-.BI "\-[no]ramomega" "no "
- compute average omega as a function of phi/psi and plot it in an \fB .xpm\fR plot
-
-.BI "\-bfact" " real" " \-1 "
- B\-factor value for \fB .pdb\fR file for atoms with no calculated dihedral order parameter
-
-.BI "\-[no]chi_prod" "no "
- compute a single cumulative rotamer for each residue
-
-.BI "\-[no]HChi" "no "
- Include dihedrals to sidechain hydrogens
-
-.BI "\-bmax" " real" " 0 "
- Maximum B\-factor on any of the atoms that make up a dihedral, for the dihedral angle to be considere in the statistics. Applies to database work where a number of X\-Ray structures is analyzed. \fB \-bmax\fR = 0 means no limit.
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH KNOWN PROBLEMS
-\- Produces MANY output files (up to about 4 times the number of residues in the protein, twice that if autocorrelation functions are calculated). Typically several hundred files are output.
-
-\- phi and psi dihedrals are calculated in a non\-standard way, using H\-N\-CA\-C for phi instead of C(\-)\-N\-CA\-C, and N\-CA\-C\-O for psi instead of N\-CA\-C\-N(+). This causes (usually small) discrepancies with the output of other tools like \fB g_rama\fR.
-
-\- \fB \-r0\fR option does not work properly
-
-\- Rotamers with multiplicity 2 are printed in \fB chi.log\fR as if they had multiplicity 3, with the 3rd (g(+)) always having probability 0
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_cluster 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_cluster - clusters structures
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_cluster\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-dm" " rmsd.xpm "
-.BI "\-o" " rmsd\-clust.xpm "
-.BI "\-g" " cluster.log "
-.BI "\-dist" " rmsd\-dist.xvg "
-.BI "\-ev" " rmsd\-eig.xvg "
-.BI "\-sz" " clust\-size.xvg "
-.BI "\-tr" " clust\-trans.xpm "
-.BI "\-ntr" " clust\-trans.xvg "
-.BI "\-clid" " clust\-id.xvg "
-.BI "\-cl" " clusters.pdb "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]dista" ""
-.BI "\-nlevels" " int "
-.BI "\-cutoff" " real "
-.BI "\-[no]fit" ""
-.BI "\-max" " real "
-.BI "\-skip" " int "
-.BI "\-[no]av" ""
-.BI "\-wcl" " int "
-.BI "\-nst" " int "
-.BI "\-rmsmin" " real "
-.BI "\-method" " enum "
-.BI "\-minstruct" " int "
-.BI "\-[no]binary" ""
-.BI "\-M" " int "
-.BI "\-P" " int "
-.BI "\-seed" " int "
-.BI "\-niter" " int "
-.BI "\-kT" " real "
-.BI "\-[no]pbc" ""
-.SH DESCRIPTION
-\&\fB g_cluster\fR can cluster structures using several different methods.
-\&Distances between structures can be determined from a trajectory
-\&or read from an \fB .xpm\fR matrix file with the \fB \-dm\fR option.
-\&RMS deviation after fitting or RMS deviation of atom\-pair distances
-\&can be used to define the distance between structures.
-
-
-\&single linkage: add a structure to a cluster when its distance to any
-\&element of the cluster is less than \fB cutoff\fR.
-
-
-\&Jarvis Patrick: add a structure to a cluster when this structure
-\&and a structure in the cluster have each other as neighbors and
-\&they have a least \fB P\fR neighbors in common. The neighbors
-\&of a structure are the M closest structures or all structures within
-\&\fB cutoff\fR.
-
-
-\&Monte Carlo: reorder the RMSD matrix using Monte Carlo.
-
-
-\&diagonalization: diagonalize the RMSD matrix.
-
-
-\&gromos: use algorithm as described in Daura \fI et al.\fR
-\&(\fI Angew. Chem. Int. Ed.\fR \fB 1999\fR, \fI 38\fR, pp 236\-240).
-\&Count number of neighbors using cut\-off, take structure with
-\&largest number of neighbors with all its neighbors as cluster
-\&and eliminate it from the pool of clusters. Repeat for remaining
-\&structures in pool.
-
-
-\&When the clustering algorithm assigns each structure to exactly one
-\&cluster (single linkage, Jarvis Patrick and gromos) and a trajectory
-\&file is supplied, the structure with
-\&the smallest average distance to the others or the average structure
-\&or all structures for each cluster will be written to a trajectory
-\&file. When writing all structures, separate numbered files are made
-\&for each cluster.
-
-
-\&Two output files are always written:
-
-\&\fB \-o\fR writes the RMSD values in the upper left half of the matrix
-\&and a graphical depiction of the clusters in the lower right half
-\&When \fB \-minstruct\fR = 1 the graphical depiction is black
-\&when two structures are in the same cluster.
-\&When \fB \-minstruct\fR 1 different colors will be used for each
-\&cluster.
-
-\&\fB \-g\fR writes information on the options used and a detailed list
-\&of all clusters and their members.
-
-
-\&Additionally, a number of optional output files can be written:
-
-\&\fB \-dist\fR writes the RMSD distribution.
-
-\&\fB \-ev\fR writes the eigenvectors of the RMSD matrix
-\&diagonalization.
-
-\&\fB \-sz\fR writes the cluster sizes.
-
-\&\fB \-tr\fR writes a matrix of the number transitions between
-\&cluster pairs.
-
-\&\fB \-ntr\fR writes the total number of transitions to or from
-\&each cluster.
-
-\&\fB \-clid\fR writes the cluster number as a function of time.
-
-\&\fB \-cl\fR writes average (with option \fB \-av\fR) or central
-\&structure of each cluster or writes numbered files with cluster members
-\&for a selected set of clusters (with option \fB \-wcl\fR, depends on
-\&\fB \-nst\fR and \fB \-rmsmin\fR).
-
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-dm" " rmsd.xpm"
-.B Input, Opt.
- X PixMap compatible matrix file
-
-.BI "\-o" " rmsd\-clust.xpm"
-.B Output
- X PixMap compatible matrix file
-
-.BI "\-g" " cluster.log"
-.B Output
- Log file
-
-.BI "\-dist" " rmsd\-dist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ev" " rmsd\-eig.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-sz" " clust\-size.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-tr" " clust\-trans.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-ntr" " clust\-trans.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-clid" " clust\-id.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-cl" " clusters.pdb"
-.B Output, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]dista" "no "
- Use RMSD of distances instead of RMS deviation
-
-.BI "\-nlevels" " int" " 40"
- Discretize RMSD matrix in levels
-
-.BI "\-cutoff" " real" " 0.1 "
- RMSD cut\-off (nm) for two structures to be neighbor
-
-.BI "\-[no]fit" "yes "
- Use least squares fitting before RMSD calculation
-
-.BI "\-max" " real" " \-1 "
- Maximum level in RMSD matrix
-
-.BI "\-skip" " int" " 1"
- Only analyze every nr\-th frame
-
-.BI "\-[no]av" "no "
- Write average iso middle structure for each cluster
-
-.BI "\-wcl" " int" " 0"
- Write all structures for first clusters to numbered files
-
-.BI "\-nst" " int" " 1"
- Only write all structures if more than per cluster
-
-.BI "\-rmsmin" " real" " 0 "
- minimum rms difference with rest of cluster for writing structures
-
-.BI "\-method" " enum" " linkage"
- Method for cluster determination: \fB linkage\fR, \fB jarvis\-patrick\fR, \fB monte\-carlo\fR, \fB diagonalization\fR or \fB gromos\fR
-
-.BI "\-minstruct" " int" " 1"
- Minimum number of structures in cluster for coloring in the \fB .xpm\fR file
-
-.BI "\-[no]binary" "no "
- Treat the RMSD matrix as consisting of 0 and 1, where the cut\-off is given by \fB \-cutoff\fR
-
-.BI "\-M" " int" " 10"
- Number of nearest neighbors considered for Jarvis\-Patrick algorithm, 0 is use cutoff
-
-.BI "\-P" " int" " 3"
- Number of identical nearest neighbors required to form a cluster
-
-.BI "\-seed" " int" " 1993"
- Random number seed for Monte Carlo clustering algorithm
-
-.BI "\-niter" " int" " 10000"
- Number of iterations for MC
-
-.BI "\-kT" " real" " 0.001 "
- Boltzmann weighting factor for Monte Carlo optimization (zero turns off uphill steps)
-
-.BI "\-[no]pbc" "yes "
- PBC check
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_clustsize 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_clustsize - calculate size distributions of atomic clusters
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_clustsize\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " csize.xpm "
-.BI "\-ow" " csizew.xpm "
-.BI "\-nc" " nclust.xvg "
-.BI "\-mc" " maxclust.xvg "
-.BI "\-ac" " avclust.xvg "
-.BI "\-hc" " histo\-clust.xvg "
-.BI "\-temp" " temp.xvg "
-.BI "\-mcn" " maxclust.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-cut" " real "
-.BI "\-[no]mol" ""
-.BI "\-[no]pbc" ""
-.BI "\-nskip" " int "
-.BI "\-nlevels" " int "
-.BI "\-ndf" " int "
-.BI "\-rgblo" " vector "
-.BI "\-rgbhi" " vector "
-.SH DESCRIPTION
-\&This program computes the size distributions of molecular/atomic clusters in
-\&the gas phase. The output is given in the form of an \fB .xpm\fR file.
-\&The total number of clusters is written to an \fB .xvg\fR file.
-
-
-\&When the \fB \-mol\fR option is given clusters will be made out of
-\&molecules rather than atoms, which allows clustering of large molecules.
-\&In this case an index file would still contain atom numbers
-\&or your calculation will die with a SEGV.
-
-
-\&When velocities are present in your trajectory, the temperature of
-\&the largest cluster will be printed in a separate \fB .xvg\fR file assuming
-\&that the particles are free to move. If you are using constraints,
-\&please correct the temperature. For instance water simulated with SHAKE
-\&or SETTLE will yield a temperature that is 1.5 times too low. You can
-\&compensate for this with the \fB \-ndf\fR option. Remember to take the removal
-\&of center of mass motion into account.
-
-
-\&The \fB \-mc\fR option will produce an index file containing the
-\&atom numbers of the largest cluster.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Portable xdr run input file
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " csize.xpm"
-.B Output
- X PixMap compatible matrix file
-
-.BI "\-ow" " csizew.xpm"
-.B Output
- X PixMap compatible matrix file
-
-.BI "\-nc" " nclust.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-mc" " maxclust.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-ac" " avclust.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-hc" " histo\-clust.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-temp" " temp.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-mcn" " maxclust.ndx"
-.B Output, Opt.
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-cut" " real" " 0.35 "
- Largest distance (nm) to be considered in a cluster
-
-.BI "\-[no]mol" "no "
- Cluster molecules rather than atoms (needs \fB .tpr\fR file)
-
-.BI "\-[no]pbc" "yes "
- Use periodic boundary conditions
-
-.BI "\-nskip" " int" " 0"
- Number of frames to skip between writing
-
-.BI "\-nlevels" " int" " 20"
- Number of levels of grey in \fB .xpm\fR output
-
-.BI "\-ndf" " int" " \-1"
- Number of degrees of freedom of the entire system for temperature calculation. If not set, the number of atoms times three is used.
-
-.BI "\-rgblo" " vector" " 1 1 0"
- RGB values for the color of the lowest occupied cluster size
-
-.BI "\-rgbhi" " vector" " 0 0 1"
- RGB values for the color of the highest occupied cluster size
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_confrms 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_confrms - fits two structures and calculates the rmsd
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_confrms\fP
-.BI "\-f1" " conf1.gro "
-.BI "\-f2" " conf2.gro "
-.BI "\-o" " fit.pdb "
-.BI "\-n1" " fit1.ndx "
-.BI "\-n2" " fit2.ndx "
-.BI "\-no" " match.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]w" ""
-.BI "\-[no]one" ""
-.BI "\-[no]mw" ""
-.BI "\-[no]pbc" ""
-.BI "\-[no]fit" ""
-.BI "\-[no]name" ""
-.BI "\-[no]label" ""
-.BI "\-[no]bfac" ""
-.SH DESCRIPTION
-\&\fB g_confrms\fR computes the root mean square deviation (RMSD) of two
-\&structures after least\-squares fitting the second structure on the first one.
-\&The two structures do NOT need to have the same number of atoms,
-\&only the two index groups used for the fit need to be identical.
-\&With \fB \-name\fR only matching atom names from the selected groups
-\&will be used for the fit and RMSD calculation. This can be useful
-\&when comparing mutants of a protein.
-\&
-
-
-\&The superimposed structures are written to file. In a \fB .pdb\fR file
-\&the two structures will be written as separate models
-\&(use \fB rasmol \-nmrpdb\fR). Also in a \fB .pdb\fR file, B\-factors
-\&calculated from the atomic MSD values can be written with \fB \-bfac\fR.
-.SH FILES
-.BI "\-f1" " conf1.gro"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-f2" " conf2.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-o" " fit.pdb"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-n1" " fit1.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-n2" " fit2.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-no" " match.ndx"
-.B Output, Opt.
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-[no]one" "no "
- Only write the fitted structure to file
-
-.BI "\-[no]mw" "yes "
- Mass\-weighted fitting and RMSD
-
-.BI "\-[no]pbc" "no "
- Try to make molecules whole again
-
-.BI "\-[no]fit" "yes "
- Do least squares superposition of the target structure to the reference
-
-.BI "\-[no]name" "no "
- Only compare matching atom names
-
-.BI "\-[no]label" "no "
- Added chain labels A for first and B for second structure
-
-.BI "\-[no]bfac" "no "
- Output B\-factors from atomic MSD values
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_covar 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_covar - calculates and diagonalizes the covariance matrix
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_covar\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " eigenval.xvg "
-.BI "\-v" " eigenvec.trr "
-.BI "\-av" " average.pdb "
-.BI "\-l" " covar.log "
-.BI "\-ascii" " covar.dat "
-.BI "\-xpm" " covar.xpm "
-.BI "\-xpma" " covara.xpm "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-xvg" " enum "
-.BI "\-[no]fit" ""
-.BI "\-[no]ref" ""
-.BI "\-[no]mwa" ""
-.BI "\-last" " int "
-.BI "\-[no]pbc" ""
-.SH DESCRIPTION
-\&\fB g_covar\fR calculates and diagonalizes the (mass\-weighted)
-\&covariance matrix.
-\&All structures are fitted to the structure in the structure file.
-\&When this is not a run input file periodicity will not be taken into
-\&account. When the fit and analysis groups are identical and the analysis
-\&is non mass\-weighted, the fit will also be non mass\-weighted.
-\&
-
-
-\&The eigenvectors are written to a trajectory file (\fB \-v\fR).
-\&When the same atoms are used for the fit and the covariance analysis,
-\&the reference structure for the fit is written first with t=\-1.
-\&The average (or reference when \fB \-ref\fR is used) structure is
-\&written with t=0, the eigenvectors
-\&are written as frames with the eigenvector number as timestamp.
-\&
-
-
-\&The eigenvectors can be analyzed with \fB g_anaeig\fR.
-\&
-
-
-\&Option \fB \-ascii\fR writes the whole covariance matrix to
-\&an ASCII file. The order of the elements is: x1x1, x1y1, x1z1, x1x2, ...
-\&
-
-
-\&Option \fB \-xpm\fR writes the whole covariance matrix to an \fB .xpm\fR file.
-\&
-
-
-\&Option \fB \-xpma\fR writes the atomic covariance matrix to an \fB .xpm\fR file,
-\&i.e. for each atom pair the sum of the xx, yy and zz covariances is
-\&written.
-\&
-
-
-\&Note that the diagonalization of a matrix requires memory and time
-\&that will increase at least as fast as than the square of the number
-\&of atoms involved. It is easy to run out of memory, in which
-\&case this tool will probably exit with a 'Segmentation fault'. You
-\&should consider carefully whether a reduced set of atoms will meet
-\&your needs for lower costs.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " eigenval.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-v" " eigenvec.trr"
-.B Output
- Full precision trajectory: trr trj cpt
-
-.BI "\-av" " average.pdb"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-l" " covar.log"
-.B Output
- Log file
-
-.BI "\-ascii" " covar.dat"
-.B Output, Opt.
- Generic data file
-
-.BI "\-xpm" " covar.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-xpma" " covara.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]fit" "yes "
- Fit to a reference structure
-
-.BI "\-[no]ref" "no "
- Use the deviation from the conformation in the structure file instead of from the average
-
-.BI "\-[no]mwa" "no "
- Mass\-weighted covariance analysis
-
-.BI "\-last" " int" " \-1"
- Last eigenvector to write away (\-1 is till the last)
-
-.BI "\-[no]pbc" "yes "
- Apply corrections for periodic boundary conditions
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_current 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_current - calculate current autocorrelation function of system
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_current\fP
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-f" " traj.xtc "
-.BI "\-o" " current.xvg "
-.BI "\-caf" " caf.xvg "
-.BI "\-dsp" " dsp.xvg "
-.BI "\-md" " md.xvg "
-.BI "\-mj" " mj.xvg "
-.BI "\-mc" " mc.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-sh" " int "
-.BI "\-[no]nojump" ""
-.BI "\-eps" " real "
-.BI "\-bfit" " real "
-.BI "\-efit" " real "
-.BI "\-bvit" " real "
-.BI "\-evit" " real "
-.BI "\-tr" " real "
-.BI "\-temp" " real "
-.SH DESCRIPTION
-\&\fB g_current\fR is a tool for calculating the current autocorrelation function, the correlation
-\&of the rotational and translational dipole moment of the system, and the resulting static
-\&dielectric constant. To obtain a reasonable result, the index group has to be neutral.
-\&Furthermore, the routine is capable of extracting the static conductivity from the current
-\&autocorrelation function, if velocities are given. Additionally, an Einstein\-Helfand fit
-\&can be used to obtain the static conductivity.
-
-
-\&The flag \fB \-caf\fR is for the output of the current autocorrelation function and \fB \-mc\fR writes the
-\&correlation of the rotational and translational part of the dipole moment in the corresponding
-\&file. However, this option is only available for trajectories containing velocities.
-\&Options \fB \-sh\fR and \fB \-tr\fR are responsible for the averaging and integration of the
-\&autocorrelation functions. Since averaging proceeds by shifting the starting point
-\&through the trajectory, the shift can be modified with \fB \-sh\fR to enable the choice of uncorrelated
-\&starting points. Towards the end, statistical inaccuracy grows and integrating the
-\&correlation function only yields reliable values until a certain point, depending on
-\&the number of frames. The option \fB \-tr\fR controls the region of the integral taken into account
-\&for calculating the static dielectric constant.
-\&
-
-
-\&Option \fB \-temp\fR sets the temperature required for the computation of the static dielectric constant.
-\&
-
-
-\&Option \fB \-eps\fR controls the dielectric constant of the surrounding medium for simulations using
-\&a Reaction Field or dipole corrections of the Ewald summation (eps=0 corresponds to
-\&tin\-foil boundary conditions).
-\&
-
-
-\&\fB \-[no]nojump\fR unfolds the coordinates to allow free diffusion. This is required to get a continuous
-\&translational dipole moment, required for the Einstein\-Helfand fit. The results from the fit allow
-\&the determination of the dielectric constant for system of charged molecules. However, it is also possible to extract
-\&the dielectric constant from the fluctuations of the total dipole moment in folded coordinates. But this
-\&option has to be used with care, since only very short time spans fulfill the approximation that the density
-\&of the molecules is approximately constant and the averages are already converged. To be on the safe side,
-\&the dielectric constant should be calculated with the help of the Einstein\-Helfand method for
-\&the translational part of the dielectric constant.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-o" " current.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-caf" " caf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-dsp" " dsp.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-md" " md.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-mj" " mj.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-mc" " mc.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-sh" " int" " 1000"
- Shift of the frames for averaging the correlation functions and the mean\-square displacement.
-
-.BI "\-[no]nojump" "yes "
- Removes jumps of atoms across the box.
-
-.BI "\-eps" " real" " 0 "
- Dielectric constant of the surrounding medium. eps=0.0 corresponds to eps=infinity (tin\-foil boundary conditions).
-
-.BI "\-bfit" " real" " 100 "
- Begin of the fit of the straight line to the MSD of the translational fraction of the dipole moment.
-
-.BI "\-efit" " real" " 400 "
- End of the fit of the straight line to the MSD of the translational fraction of the dipole moment.
-
-.BI "\-bvit" " real" " 0.5 "
- Begin of the fit of the current autocorrelation function to a*tb.
-
-.BI "\-evit" " real" " 5 "
- End of the fit of the current autocorrelation function to a*tb.
-
-.BI "\-tr" " real" " 0.25 "
- Fraction of the trajectory taken into account for the integral.
-
-.BI "\-temp" " real" " 300 "
- Temperature for calculating epsilon.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_density 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_density - calculates the density of the system
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_density\fP
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-s" " topol.tpr "
-.BI "\-ei" " electrons.dat "
-.BI "\-o" " density.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-d" " string "
-.BI "\-sl" " int "
-.BI "\-dens" " enum "
-.BI "\-ng" " int "
-.BI "\-[no]symm" ""
-.BI "\-[no]center" ""
-.SH DESCRIPTION
-\&Compute partial densities across the box, using an index file.
-
-
-\&For the total density of NPT simulations, use \fB g_energy\fR instead.
-\&
-
-
-\&Densities are in kg/m3, and number densities or electron densities can also be
-\&calculated. For electron densities, a file describing the number of
-\&electrons for each type of atom should be provided using \fB \-ei\fR.
-\&It should look like:
-
-\& \fB 2\fR
-
-\& \fB atomname = nrelectrons\fR
-
-\& \fB atomname = nrelectrons\fR
-
-\&The first line contains the number of lines to read from the file.
-\&There should be one line for each unique atom name in your system.
-\&The number of electrons for each atom is modified by its atomic
-\&partial charge.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-ei" " electrons.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-o" " density.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-d" " string" " Z"
- Take the normal on the membrane in direction X, Y or Z.
-
-.BI "\-sl" " int" " 50"
- Divide the box in nr slices.
-
-.BI "\-dens" " enum" " mass"
- Density: \fB mass\fR, \fB number\fR, \fB charge\fR or \fB electron\fR
-
-.BI "\-ng" " int" " 1"
- Number of groups to compute densities of
-
-.BI "\-[no]symm" "no "
- Symmetrize the density along the axis, with respect to the center. Useful for bilayers.
-
-.BI "\-[no]center" "no "
- Shift the center of mass along the axis to zero. This means if your axis is Z and your box is bX, bY, bZ, the center of mass will be at bX/2, bY/2, 0.
-
-.SH KNOWN PROBLEMS
-\- When calculating electron densities, atomnames are used instead of types. This is bad.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_densmap 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_densmap - calculates 2D planar or axial-radial density maps
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_densmap\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-od" " densmap.dat "
-.BI "\-o" " densmap.xpm "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-bin" " real "
-.BI "\-aver" " enum "
-.BI "\-xmin" " real "
-.BI "\-xmax" " real "
-.BI "\-n1" " int "
-.BI "\-n2" " int "
-.BI "\-amax" " real "
-.BI "\-rmax" " real "
-.BI "\-[no]mirror" ""
-.BI "\-[no]sums" ""
-.BI "\-unit" " enum "
-.BI "\-dmin" " real "
-.BI "\-dmax" " real "
-.SH DESCRIPTION
-\&\fB g_densmap\fR computes 2D number\-density maps.
-\&It can make planar and axial\-radial density maps.
-\&The output \fB .xpm\fR file can be visualized with for instance xv
-\&and can be converted to postscript with \fB xpm2ps\fR.
-\&Optionally, output can be in text form to a \fB .dat\fR file with \fB \-od\fR, instead of the usual \fB .xpm\fR file with \fB \-o\fR.
-\&
-
-
-\&The default analysis is a 2\-D number\-density map for a selected
-\&group of atoms in the x\-y plane.
-\&The averaging direction can be changed with the option \fB \-aver\fR.
-\&When \fB \-xmin\fR and/or \fB \-xmax\fR are set only atoms that are
-\&within the limit(s) in the averaging direction are taken into account.
-\&The grid spacing is set with the option \fB \-bin\fR.
-\&When \fB \-n1\fR or \fB \-n2\fR is non\-zero, the grid
-\&size is set by this option.
-\&Box size fluctuations are properly taken into account.
-\&
-
-
-\&When options \fB \-amax\fR and \fB \-rmax\fR are set, an axial\-radial
-\&number\-density map is made. Three groups should be supplied, the centers
-\&of mass of the first two groups define the axis, the third defines the
-\&analysis group. The axial direction goes from \-amax to +amax, where
-\&the center is defined as the midpoint between the centers of mass and
-\&the positive direction goes from the first to the second center of mass.
-\&The radial direction goes from 0 to rmax or from \-rmax to +rmax
-\&when the \fB \-mirror\fR option has been set.
-\&
-
-
-\&The normalization of the output is set with the \fB \-unit\fR option.
-\&The default produces a true number density. Unit \fB nm\-2\fR leaves out
-\&the normalization for the averaging or the angular direction.
-\&Option \fB count\fR produces the count for each grid cell.
-\&When you do not want the scale in the output to go
-\&from zero to the maximum density, you can set the maximum
-\&with the option \fB \-dmax\fR.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-od" " densmap.dat"
-.B Output, Opt.
- Generic data file
-
-.BI "\-o" " densmap.xpm"
-.B Output
- X PixMap compatible matrix file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-bin" " real" " 0.02 "
- Grid size (nm)
-
-.BI "\-aver" " enum" " z"
- The direction to average over: \fB z\fR, \fB y\fR or \fB x\fR
-
-.BI "\-xmin" " real" " \-1 "
- Minimum coordinate for averaging
-
-.BI "\-xmax" " real" " \-1 "
- Maximum coordinate for averaging
-
-.BI "\-n1" " int" " 0"
- Number of grid cells in the first direction
-
-.BI "\-n2" " int" " 0"
- Number of grid cells in the second direction
-
-.BI "\-amax" " real" " 0 "
- Maximum axial distance from the center
-
-.BI "\-rmax" " real" " 0 "
- Maximum radial distance
-
-.BI "\-[no]mirror" "no "
- Add the mirror image below the axial axis
-
-.BI "\-[no]sums" "no "
- Print density sums (1D map) to stdout
-
-.BI "\-unit" " enum" " nm\-3"
- Unit for the output: \fB nm\-3\fR, \fB nm\-2\fR or \fB count\fR
-
-.BI "\-dmin" " real" " 0 "
- Minimum density in output
-
-.BI "\-dmax" " real" " 0 "
- Maximum density in output (0 means calculate it)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_densorder 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_densorder - calculate surface fluctuations
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_densorder\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-o" " Density4D.dat "
-.BI "\-or" " hello.out "
-.BI "\-og" " interface.xpm "
-.BI "\-Spect" " intfspect.out "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-[no]1d" ""
-.BI "\-bw" " real "
-.BI "\-bwn" " real "
-.BI "\-order" " int "
-.BI "\-axis" " string "
-.BI "\-method" " enum "
-.BI "\-d1" " real "
-.BI "\-d2" " real "
-.BI "\-tblock" " int "
-.BI "\-nlevel" " int "
-.SH DESCRIPTION
-\&A small program to reduce a two\-phase density distribution
-\&along an axis, computed over a MD trajectory
-\&to 2D surfaces fluctuating in time, by a fit to
-\&a functional profile for interfacial densities
-\&A time\-averaged spatial representation of the
-\&interfaces can be output with the option \-tavg
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-o" " Density4D.dat"
-.B Output, Opt.
- Generic data file
-
-.BI "\-or" " hello.out"
-.B Output, Opt., Mult.
- Generic output file
-
-.BI "\-og" " interface.xpm"
-.B Output, Opt., Mult.
- X PixMap compatible matrix file
-
-.BI "\-Spect" " intfspect.out"
-.B Output, Opt., Mult.
- Generic output file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-[no]1d" "no "
- Pseudo\-1d interface geometry
-
-.BI "\-bw" " real" " 0.2 "
- Binwidth of density distribution tangential to interface
-
-.BI "\-bwn" " real" " 0.05 "
- Binwidth of density distribution normal to interface
-
-.BI "\-order" " int" " 0"
- Order of Gaussian filter, order 0 equates to NO filtering
-
-.BI "\-axis" " string" " Z"
- Axis Direction \- X, Y or Z
-
-.BI "\-method" " enum" " bisect"
- Interface location method: \fB bisect\fR or \fB functional\fR
-
-.BI "\-d1" " real" " 0 "
- Bulk density phase 1 (at small z)
-
-.BI "\-d2" " real" " 1000 "
- Bulk density phase 2 (at large z)
-
-.BI "\-tblock" " int" " 100"
- Number of frames in one time\-block average
-
-.BI "\-nlevel" " int" " 100"
- Number of Height levels in 2D \- XPixMaps
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_dielectric 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_dielectric - calculates frequency dependent dielectric constants
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_dielectric\fP
-.BI "\-f" " dipcorr.xvg "
-.BI "\-d" " deriv.xvg "
-.BI "\-o" " epsw.xvg "
-.BI "\-c" " cole.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]fft" ""
-.BI "\-[no]x1" ""
-.BI "\-eint" " real "
-.BI "\-bfit" " real "
-.BI "\-efit" " real "
-.BI "\-tail" " real "
-.BI "\-A" " real "
-.BI "\-tau1" " real "
-.BI "\-tau2" " real "
-.BI "\-eps0" " real "
-.BI "\-epsRF" " real "
-.BI "\-fix" " int "
-.BI "\-ffn" " enum "
-.BI "\-nsmooth" " int "
-.SH DESCRIPTION
-\&\fB g_dielectric\fR calculates frequency dependent dielectric constants
-\&from the autocorrelation function of the total dipole moment in
-\&your simulation. This ACF can be generated by \fB g_dipoles\fR.
-\&For an estimate of the error you can run g_statistics on the
-\&ACF, and use the output thus generated for this program.
-\&The functional forms of the available functions are:
-
-
-\&One parameter: y = Exp[\-a1 x],
-
-\&Two parameters: y = a2 Exp[\-a1 x],
-
-\&Three parameters: y = a2 Exp[\-a1 x] + (1 \- a2) Exp[\-a3 x].
-
-\&Start values for the fit procedure can be given on the command line.
-\&It is also possible to fix parameters at their start value, use \fB \-fix\fR
-\&with the number of the parameter you want to fix.
-\&
-
-
-\&Three output files are generated, the first contains the ACF,
-\&an exponential fit to it with 1, 2 or 3 parameters, and the
-\&numerical derivative of the combination data/fit.
-\&The second file contains the real and imaginary parts of the
-\&frequency\-dependent dielectric constant, the last gives a plot
-\&known as the Cole\-Cole plot, in which the imaginary
-\&component is plotted as a function of the real component.
-\&For a pure exponential relaxation (Debye relaxation) the latter
-\&plot should be one half of a circle.
-.SH FILES
-.BI "\-f" " dipcorr.xvg"
-.B Input
- xvgr/xmgr file
-
-.BI "\-d" " deriv.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-o" " epsw.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-c" " cole.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]fft" "no "
- use fast fourier transform for correlation function
-
-.BI "\-[no]x1" "yes "
- use first column as \fI x\fR\-axis rather than first data set
-
-.BI "\-eint" " real" " 5 "
- Time to end the integration of the data and start to use the fit
-
-.BI "\-bfit" " real" " 5 "
- Begin time of fit
-
-.BI "\-efit" " real" " 500 "
- End time of fit
-
-.BI "\-tail" " real" " 500 "
- Length of function including data and tail from fit
-
-.BI "\-A" " real" " 0.5 "
- Start value for fit parameter A
-
-.BI "\-tau1" " real" " 10 "
- Start value for fit parameter tau1
-
-.BI "\-tau2" " real" " 1 "
- Start value for fit parameter tau2
-
-.BI "\-eps0" " real" " 80 "
- epsilon0 of your liquid
-
-.BI "\-epsRF" " real" " 78.5 "
- epsilon of the reaction field used in your simulation. A value of 0 means infinity.
-
-.BI "\-fix" " int" " 0"
- Fix parameters at their start values, A (2), tau1 (1), or tau2 (4)
-
-.BI "\-ffn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-nsmooth" " int" " 3"
- Number of points for smoothing
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_dih 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_dih - analyzes dihedral transitions
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_dih\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " hello.out "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-[no]sa" ""
-.BI "\-mult" " int "
-.SH DESCRIPTION
-\&\fB g_dih\fR can do two things. The default is to analyze dihedral transitions
-\&by merely computing all the dihedral angles defined in your topology
-\&for the whole trajectory. When a dihedral flips over to another minimum
-\&an angle/time plot is made.
-
-
-\&The opther option is to discretize the dihedral space into a number of
-\&bins, and group each conformation in dihedral space in the
-\&appropriate bin. The output is then given as a number of dihedral
-\&conformations sorted according to occupancy.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " hello.out"
-.B Output
- Generic output file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-[no]sa" "no "
- Perform cluster analysis in dihedral space instead of analysing dihedral transitions.
-
-.BI "\-mult" " int" " \-1"
- mulitiplicity for dihedral angles (by default read from topology)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_dipoles 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_dipoles - computes the total dipole plus fluctuations
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_dipoles\fP
-.BI "\-en" " ener.edr "
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " Mtot.xvg "
-.BI "\-eps" " epsilon.xvg "
-.BI "\-a" " aver.xvg "
-.BI "\-d" " dipdist.xvg "
-.BI "\-c" " dipcorr.xvg "
-.BI "\-g" " gkr.xvg "
-.BI "\-adip" " adip.xvg "
-.BI "\-dip3d" " dip3d.xvg "
-.BI "\-cos" " cosaver.xvg "
-.BI "\-cmap" " cmap.xpm "
-.BI "\-q" " quadrupole.xvg "
-.BI "\-slab" " slab.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-mu" " real "
-.BI "\-mumax" " real "
-.BI "\-epsilonRF" " real "
-.BI "\-skip" " int "
-.BI "\-temp" " real "
-.BI "\-corr" " enum "
-.BI "\-[no]pairs" ""
-.BI "\-ncos" " int "
-.BI "\-axis" " string "
-.BI "\-sl" " int "
-.BI "\-gkratom" " int "
-.BI "\-gkratom2" " int "
-.BI "\-rcmax" " real "
-.BI "\-[no]phi" ""
-.BI "\-nlevels" " int "
-.BI "\-ndegrees" " int "
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_dipoles\fR computes the total dipole plus fluctuations of a simulation
-\&system. From this you can compute e.g. the dielectric constant for
-\&low\-dielectric media.
-\&For molecules with a net charge, the net charge is subtracted at
-\¢er of mass of the molecule.
-
-
-\&The file \fB Mtot.xvg\fR contains the total dipole moment of a frame, the
-\&components as well as the norm of the vector.
-\&The file \fB aver.xvg\fR contains |Mu|2 and | Mu |2 during the
-\&simulation.
-\&The file \fB dipdist.xvg\fR contains the distribution of dipole moments during
-\&the simulation
-\&The value of \fB \-mumax\fR is used as the highest value in the distribution graph.
-
-
-\&Furthermore, the dipole autocorrelation function will be computed when
-\&option \fB \-corr\fR is used. The output file name is given with the \fB \-c\fR
-\&option.
-\&The correlation functions can be averaged over all molecules
-\&(\fB mol\fR), plotted per molecule separately (\fB molsep\fR)
-\&or it can be computed over the total dipole moment of the simulation box
-\&(\fB total\fR).
-
-
-\&Option \fB \-g\fR produces a plot of the distance dependent Kirkwood
-\&G\-factor, as well as the average cosine of the angle between the dipoles
-\&as a function of the distance. The plot also includes gOO and hOO
-\&according to Nymand & Linse, J. Chem. Phys. 112 (2000) pp 6386\-6395. In the same plot,
-\&we also include the energy per scale computed by taking the inner product of
-\&the dipoles divided by the distance to the third power.
-
-
-\&
-
-
-\&EXAMPLES
-
-
-\&\fB g_dipoles \-corr mol \-P1 \-o dip_sqr \-mu 2.273 \-mumax 5.0 \-nofft\fR
-
-
-\&This will calculate the autocorrelation function of the molecular
-\&dipoles using a first order Legendre polynomial of the angle of the
-\&dipole vector and itself a time t later. For this calculation 1001
-\&frames will be used. Further, the dielectric constant will be calculated
-\&using an epsilonRF of infinity (default), temperature of 300 K (default) and
-\&an average dipole moment of the molecule of 2.273 (SPC). For the
-\&distribution function a maximum of 5.0 will be used.
-.SH FILES
-.BI "\-en" " ener.edr"
-.B Input, Opt.
- Energy file
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " Mtot.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-eps" " epsilon.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-a" " aver.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-d" " dipdist.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-c" " dipcorr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-g" " gkr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-adip" " adip.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-dip3d" " dip3d.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-cos" " cosaver.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-cmap" " cmap.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-q" " quadrupole.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-slab" " slab.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-mu" " real" " \-1 "
- dipole of a single molecule (in Debye)
-
-.BI "\-mumax" " real" " 5 "
- max dipole in Debye (for histrogram)
-
-.BI "\-epsilonRF" " real" " 0 "
- epsilon of the reaction field used during the simulation, needed for dielectric constant calculation. WARNING: 0.0 means infinity (default)
-
-.BI "\-skip" " int" " 0"
- Skip steps in the output (but not in the computations)
-
-.BI "\-temp" " real" " 300 "
- Average temperature of the simulation (needed for dielectric constant calculation)
-
-.BI "\-corr" " enum" " none"
- Correlation function to calculate: \fB none\fR, \fB mol\fR, \fB molsep\fR or \fB total\fR
-
-.BI "\-[no]pairs" "yes "
- Calculate |cos theta| between all pairs of molecules. May be slow
-
-.BI "\-ncos" " int" " 1"
- Must be 1 or 2. Determines whether the cos is computed between all molecules in one group, or between molecules in two different groups. This turns on the \fB \-gkr\fR flag.
-
-.BI "\-axis" " string" " Z"
- Take the normal on the computational box in direction X, Y or Z.
-
-.BI "\-sl" " int" " 10"
- Divide the box in nr slices.
-
-.BI "\-gkratom" " int" " 0"
- Use the n\-th atom of a molecule (starting from 1) to calculate the distance between molecules rather than the center of charge (when 0) in the calculation of distance dependent Kirkwood factors
-
-.BI "\-gkratom2" " int" " 0"
- Same as previous option in case ncos = 2, i.e. dipole interaction between two groups of molecules
-
-.BI "\-rcmax" " real" " 0 "
- Maximum distance to use in the dipole orientation distribution (with ncos == 2). If zero, a criterion based on the box length will be used.
-
-.BI "\-[no]phi" "no "
- Plot the 'torsion angle' defined as the rotation of the two dipole vectors around the distance vector between the two molecules in the \fB .xpm\fR file from the \fB \-cmap\fR option. By default the cosine of the angle between the dipoles is plotted.
-
-.BI "\-nlevels" " int" " 20"
- Number of colors in the cmap output
-
-.BI "\-ndegrees" " int" " 90"
- Number of divisions on the \fI y\fR\-axis in the cmap output (for 180 degrees)
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_disre 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_disre - analyzes distance restraints
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_disre\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.xtc "
-.BI "\-ds" " drsum.xvg "
-.BI "\-da" " draver.xvg "
-.BI "\-dn" " drnum.xvg "
-.BI "\-dm" " drmax.xvg "
-.BI "\-dr" " restr.xvg "
-.BI "\-l" " disres.log "
-.BI "\-n" " viol.ndx "
-.BI "\-q" " viol.pdb "
-.BI "\-c" " clust.ndx "
-.BI "\-x" " matrix.xpm "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-ntop" " int "
-.BI "\-maxdr" " real "
-.BI "\-nlevels" " int "
-.BI "\-[no]third" ""
-.SH DESCRIPTION
-\&\fB g_disre\fR computes violations of distance restraints.
-\&If necessary, all protons can be added to a protein molecule
-\&using the \fB g_protonate\fR program.
-
-
-\&The program always
-\&computes the instantaneous violations rather than time\-averaged,
-\&because this analysis is done from a trajectory file afterwards
-\&it does not make sense to use time averaging. However,
-\&the time averaged values per restraint are given in the log file.
-
-
-\&An index file may be used to select specific restraints for
-\&printing.
-
-
-\&When the optional \fB \-q\fR flag is given a \fB .pdb\fR file coloured by the
-\&amount of average violations.
-
-
-\&When the \fB \-c\fR option is given, an index file will be read
-\&containing the frames in your trajectory corresponding to the clusters
-\&(defined in another manner) that you want to analyze. For these clusters
-\&the program will compute average violations using the third power
-\&averaging algorithm and print them in the log file.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-ds" " drsum.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-da" " draver.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-dn" " drnum.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-dm" " drmax.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-dr" " restr.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-l" " disres.log"
-.B Output
- Log file
-
-.BI "\-n" " viol.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-q" " viol.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-c" " clust.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-x" " matrix.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-ntop" " int" " 0"
- Number of large violations that are stored in the log file every step
-
-.BI "\-maxdr" " real" " 0 "
- Maximum distance violation in matrix output. If less than or equal to 0 the maximum will be determined by the data.
-
-.BI "\-nlevels" " int" " 20"
- Number of levels in the matrix output
-
-.BI "\-[no]third" "yes "
- Use inverse third power averaging or linear for matrix output
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_dist 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_dist - calculates the distances between the centers of mass of two groups
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_dist\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " dist.xvg "
-.BI "\-lt" " lifetime.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-xvg" " enum "
-.BI "\-dist" " real "
-.SH DESCRIPTION
-\&\fB g_dist\fR can calculate the distance between the centers of mass of two
-\&groups of atoms as a function of time. The total distance and its
-\&\fI x\fR\-, \fI y\fR\-, and \fI z\fR\-components are plotted.
-
-
-\&Or when \fB \-dist\fR is set, print all the atoms in group 2 that are
-\&closer than a certain distance to the center of mass of group 1.
-
-
-\&With options \fB \-lt\fR and \fB \-dist\fR the number of contacts
-\&of all atoms in group 2 that are closer than a certain distance
-\&to the center of mass of group 1 are plotted as a function of the time
-\&that the contact was continously present.
-
-
-\&Other programs that calculate distances are \fB g_mindist\fR
-\&and \fB g_bond\fR.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " dist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-lt" " lifetime.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-dist" " real" " 0 "
- Print all atoms in group 2 closer than dist to the center of mass of group 1
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_dyndom 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_dyndom - interpolate and extrapolate structure rotations
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_dyndom\fP
-.BI "\-f" " dyndom.pdb "
-.BI "\-o" " rotated.xtc "
-.BI "\-n" " domains.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-firstangle" " real "
-.BI "\-lastangle" " real "
-.BI "\-nframe" " int "
-.BI "\-maxangle" " real "
-.BI "\-trans" " real "
-.BI "\-head" " vector "
-.BI "\-tail" " vector "
-.SH DESCRIPTION
-\&\fB g_dyndom\fR reads a \fB .pdb\fR file output from DynDom
-\&(http://www.cmp.uea.ac.uk/dyndom/).
-\&It reads the coordinates, the coordinates of the rotation axis,
-\&and an index file containing the domains.
-\&Furthermore, it takes the first and last atom of the arrow file
-\&as command line arguments (head and tail) and
-\&finally it takes the translation vector (given in DynDom info file)
-\&and the angle of rotation (also as command line arguments). If the angle
-\&determined by DynDom is given, one should be able to recover the
-\&second structure used for generating the DynDom output.
-\&Because of limited numerical accuracy this should be verified by
-\&computing an all\-atom RMSD (using \fB g_confrms\fR) rather than by file
-\&comparison (using diff).
-
-
-\&The purpose of this program is to interpolate and extrapolate the
-\&rotation as found by DynDom. As a result unphysical structures with
-\&long or short bonds, or overlapping atoms may be produced. Visual
-\&inspection, and energy minimization may be necessary to
-\&validate the structure.
-.SH FILES
-.BI "\-f" " dyndom.pdb"
-.B Input
- Protein data bank file
-
-.BI "\-o" " rotated.xtc"
-.B Output
- Trajectory: xtc trr trj gro g96 pdb
-
-.BI "\-n" " domains.ndx"
-.B Input
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-firstangle" " real" " 0 "
- Angle of rotation about rotation vector
-
-.BI "\-lastangle" " real" " 0 "
- Angle of rotation about rotation vector
-
-.BI "\-nframe" " int" " 11"
- Number of steps on the pathway
-
-.BI "\-maxangle" " real" " 0 "
- DymDom dtermined angle of rotation about rotation vector
-
-.BI "\-trans" " real" " 0 "
- Translation (Angstrom) along rotation vector (see DynDom info file)
-
-.BI "\-head" " vector" " 0 0 0"
- First atom of the arrow vector
-
-.BI "\-tail" " vector" " 0 0 0"
- Last atom of the arrow vector
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_enemat 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_enemat - extracts an energy matrix from an energy file
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_enemat\fP
-.BI "\-f" " ener.edr "
-.BI "\-groups" " groups.dat "
-.BI "\-eref" " eref.dat "
-.BI "\-emat" " emat.xpm "
-.BI "\-etot" " energy.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]sum" ""
-.BI "\-skip" " int "
-.BI "\-[no]mean" ""
-.BI "\-nlevels" " int "
-.BI "\-max" " real "
-.BI "\-min" " real "
-.BI "\-[no]coul" ""
-.BI "\-[no]coulr" ""
-.BI "\-[no]coul14" ""
-.BI "\-[no]lj" ""
-.BI "\-[no]lj" ""
-.BI "\-[no]lj14" ""
-.BI "\-[no]bhamsr" ""
-.BI "\-[no]bhamlr" ""
-.BI "\-[no]free" ""
-.BI "\-temp" " real "
-.SH DESCRIPTION
-\&\fB g_enemat\fR extracts an energy matrix from the energy file (\fB \-f\fR).
-\&With \fB \-groups\fR a file must be supplied with on each
-\&line a group of atoms to be used. For these groups matrix of
-\&interaction energies will be extracted from the energy file
-\&by looking for energy groups with names corresponding to pairs
-\&of groups of atoms, e.g. if your \fB \-groups\fR file contains:
-
-\&\fB 2\fR
-
-\&\fB Protein\fR
-
-\&\fB SOL\fR
-
-\&then energy groups with names like 'Coul\-SR:Protein\-SOL' and
-\&'LJ:Protein\-SOL' are expected in the energy file (although
-\&\fB g_enemat\fR is most useful if many groups are analyzed
-\&simultaneously). Matrices for different energy types are written
-\&out separately, as controlled by the
-\&\fB \-[no]coul\fR, \fB \-[no]coulr\fR, \fB \-[no]coul14\fR,
-\&\fB \-[no]lj\fR, \fB \-[no]lj14\fR,
-\&\fB \-[no]bham\fR and \fB \-[no]free\fR options.
-\&Finally, the total interaction energy energy per group can be
-\&calculated (\fB \-etot\fR).
-
-
-\&An approximation of the free energy can be calculated using:
-\&E(free) = E0 + kT log( exp((E\-E0)/kT) ), where ''
-\&stands for time\-average. A file with reference free energies
-\&can be supplied to calculate the free energy difference
-\&with some reference state. Group names (e.g. residue names)
-\&in the reference file should correspond to the group names
-\&as used in the \fB \-groups\fR file, but a appended number
-\&(e.g. residue number) in the \fB \-groups\fR will be ignored
-\&in the comparison.
-.SH FILES
-.BI "\-f" " ener.edr"
-.B Input, Opt.
- Energy file
-
-.BI "\-groups" " groups.dat"
-.B Input
- Generic data file
-
-.BI "\-eref" " eref.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-emat" " emat.xpm"
-.B Output
- X PixMap compatible matrix file
-
-.BI "\-etot" " energy.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]sum" "no "
- Sum the energy terms selected rather than display them all
-
-.BI "\-skip" " int" " 0"
- Skip number of frames between data points
-
-.BI "\-[no]mean" "yes "
- with \fB \-groups\fR extracts matrix of mean energies instead of matrix for each timestep
-
-.BI "\-nlevels" " int" " 20"
- number of levels for matrix colors
-
-.BI "\-max" " real" " 1e+20 "
- max value for energies
-
-.BI "\-min" " real" " \-1e+20"
- min value for energies
-
-.BI "\-[no]coul" "yes "
- extract Coulomb SR energies
-
-.BI "\-[no]coulr" "no "
- extract Coulomb LR energies
-
-.BI "\-[no]coul14" "no "
- extract Coulomb 1\-4 energies
-
-.BI "\-[no]lj" "yes "
- extract Lennard\-Jones SR energies
-
-.BI "\-[no]lj" "no "
- extract Lennard\-Jones LR energies
-
-.BI "\-[no]lj14" "no "
- extract Lennard\-Jones 1\-4 energies
-
-.BI "\-[no]bhamsr" "no "
- extract Buckingham SR energies
-
-.BI "\-[no]bhamlr" "no "
- extract Buckingham LR energies
-
-.BI "\-[no]free" "yes "
- calculate free energy
-
-.BI "\-temp" " real" " 300 "
- reference temperature for free energy calculation
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_energy 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_energy - writes energies to xvg files and displays averages
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_energy\fP
-.BI "\-f" " ener.edr "
-.BI "\-f2" " ener.edr "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " energy.xvg "
-.BI "\-viol" " violaver.xvg "
-.BI "\-pairs" " pairs.xvg "
-.BI "\-ora" " orienta.xvg "
-.BI "\-ort" " orientt.xvg "
-.BI "\-oda" " orideva.xvg "
-.BI "\-odr" " oridevr.xvg "
-.BI "\-odt" " oridevt.xvg "
-.BI "\-oten" " oriten.xvg "
-.BI "\-corr" " enecorr.xvg "
-.BI "\-vis" " visco.xvg "
-.BI "\-ravg" " runavgdf.xvg "
-.BI "\-odh" " dhdl.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]fee" ""
-.BI "\-fetemp" " real "
-.BI "\-zero" " real "
-.BI "\-[no]sum" ""
-.BI "\-[no]dp" ""
-.BI "\-nbmin" " int "
-.BI "\-nbmax" " int "
-.BI "\-[no]mutot" ""
-.BI "\-skip" " int "
-.BI "\-[no]aver" ""
-.BI "\-nmol" " int "
-.BI "\-[no]fluc" ""
-.BI "\-[no]orinst" ""
-.BI "\-[no]ovec" ""
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_energy\fR extracts energy components or distance restraint
-\&data from an energy file. The user is prompted to interactively
-\&select the desired energy terms.
-
-
-\&Average, RMSD, and drift are calculated with full precision from the
-\&simulation (see printed manual). Drift is calculated by performing
-\&a least\-squares fit of the data to a straight line. The reported total drift
-\&is the difference of the fit at the first and last point.
-\&An error estimate of the average is given based on a block averages
-\&over 5 blocks using the full\-precision averages. The error estimate
-\&can be performed over multiple block lengths with the options
-\&\fB \-nbmin\fR and \fB \-nbmax\fR.
-\&\fB Note\fR that in most cases the energy files contains averages over all
-\&MD steps, or over many more points than the number of frames in
-\&energy file. This makes the \fB g_energy\fR statistics output more accurate
-\&than the \fB .xvg\fR output. When exact averages are not present in the energy
-\&file, the statistics mentioned above are simply over the single, per\-frame
-\&energy values.
-
-
-\&The term fluctuation gives the RMSD around the least\-squares fit.
-
-
-\&When the \fB \-viol\fR option is set, the time averaged
-\&violations are plotted and the running time\-averaged and
-\&instantaneous sum of violations are recalculated. Additionally
-\&running time\-averaged and instantaneous distances between
-\&selected pairs can be plotted with the \fB \-pairs\fR option.
-
-
-\&Options \fB \-ora\fR, \fB \-ort\fR, \fB \-oda\fR, \fB \-odr\fR and
-\&\fB \-odt\fR are used for analyzing orientation restraint data.
-\&The first two options plot the orientation, the last three the
-\&deviations of the orientations from the experimental values.
-\&The options that end on an 'a' plot the average over time
-\&as a function of restraint. The options that end on a 't'
-\&prompt the user for restraint label numbers and plot the data
-\&as a function of time. Option \fB \-odr\fR plots the RMS
-\&deviation as a function of restraint.
-\&When the run used time or ensemble averaged orientation restraints,
-\&option \fB \-orinst\fR can be used to analyse the instantaneous,
-\¬ ensemble\-averaged orientations and deviations instead of
-\&the time and ensemble averages.
-
-
-\&Option \fB \-oten\fR plots the eigenvalues of the molecular order
-\&tensor for each orientation restraint experiment. With option
-\&\fB \-ovec\fR also the eigenvectors are plotted.
-
-
-\&Option \fB \-odh\fR extracts and plots the free energy data
-\&(Hamiltoian differences and/or the Hamiltonian derivative dhdl)
-\&from the \fB ener.edr\fR file.
-
-
-\&With \fB \-fee\fR an estimate is calculated for the free\-energy
-\&difference with an ideal gas state:
-
-\& Delta A = A(N,V,T) \- A_idgas(N,V,T) = kT ln e(Upot/kT)
-
-\& Delta G = G(N,p,T) \- G_idgas(N,p,T) = kT ln e(Upot/kT)
-
-\&where k is Boltzmann's constant, T is set by \fB \-fetemp\fR and
-\&the average is over the ensemble (or time in a trajectory).
-\&Note that this is in principle
-\&only correct when averaging over the whole (Boltzmann) ensemble
-\&and using the potential energy. This also allows for an entropy
-\&estimate using:
-
-\& Delta S(N,V,T) = S(N,V,T) \- S_idgas(N,V,T) = (Upot \- Delta A)/T
-
-\& Delta S(N,p,T) = S(N,p,T) \- S_idgas(N,p,T) = (Upot + pV \- Delta G)/T
-\&
-
-
-\&When a second energy file is specified (\fB \-f2\fR), a free energy
-\&difference is calculated dF = \-kT ln e \-(EB\-EA)/kT A ,
-\&where EA and EB are the energies from the first and second energy
-\&files, and the average is over the ensemble A. The running average
-\&of the free energy difference is printed to a file specified by \fB \-ravg\fR.
-\&\fB Note\fR that the energies must both be calculated from the same trajectory.
-.SH FILES
-.BI "\-f" " ener.edr"
-.B Input
- Energy file
-
-.BI "\-f2" " ener.edr"
-.B Input, Opt.
- Energy file
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Run input file: tpr tpb tpa
-
-.BI "\-o" " energy.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-viol" " violaver.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-pairs" " pairs.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ora" " orienta.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ort" " orientt.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oda" " orideva.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-odr" " oridevr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-odt" " oridevt.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oten" " oriten.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-corr" " enecorr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-vis" " visco.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ravg" " runavgdf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-odh" " dhdl.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]fee" "no "
- Do a free energy estimate
-
-.BI "\-fetemp" " real" " 300 "
- Reference temperature for free energy calculation
-
-.BI "\-zero" " real" " 0 "
- Subtract a zero\-point energy
-
-.BI "\-[no]sum" "no "
- Sum the energy terms selected rather than display them all
-
-.BI "\-[no]dp" "no "
- Print energies in high precision
-
-.BI "\-nbmin" " int" " 5"
- Minimum number of blocks for error estimate
-
-.BI "\-nbmax" " int" " 5"
- Maximum number of blocks for error estimate
-
-.BI "\-[no]mutot" "no "
- Compute the total dipole moment from the components
-
-.BI "\-skip" " int" " 0"
- Skip number of frames between data points
-
-.BI "\-[no]aver" "no "
- Also print the exact average and rmsd stored in the energy frames (only when 1 term is requested)
-
-.BI "\-nmol" " int" " 1"
- Number of molecules in your sample: the energies are divided by this number
-
-.BI "\-[no]fluc" "no "
- Calculate autocorrelation of energy fluctuations rather than energy itself
-
-.BI "\-[no]orinst" "no "
- Analyse instantaneous orientation data
-
-.BI "\-[no]ovec" "no "
- Also plot the eigenvectors with \fB \-oten\fR
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_filter 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_filter - frequency filters trajectories, useful for making smooth movies
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_filter\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-ol" " lowpass.xtc "
-.BI "\-oh" " highpass.xtc "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-nf" " int "
-.BI "\-[no]all" ""
-.BI "\-[no]nojump" ""
-.BI "\-[no]fit" ""
-.SH DESCRIPTION
-\&\fB g_filter\fR performs frequency filtering on a trajectory.
-\&The filter shape is cos(pi t/A) + 1 from \-A to +A, where A is given
-\&by the option \fB \-nf\fR times the time step in the input trajectory.
-\&This filter reduces fluctuations with period A by 85%, with period
-\&2*A by 50% and with period 3*A by 17% for low\-pass filtering.
-\&Both a low\-pass and high\-pass filtered trajectory can be written.
-
-
-\&Option \fB \-ol\fR writes a low\-pass filtered trajectory.
-\&A frame is written every \fB \-nf\fR input frames.
-\&This ratio of filter length and output interval ensures a good
-\&suppression of aliasing of high\-frequency motion, which is useful for
-\&making smooth movies. Also averages of properties which are linear
-\&in the coordinates are preserved, since all input frames are weighted
-\&equally in the output.
-\&When all frames are needed, use the \fB \-all\fR option.
-
-
-\&Option \fB \-oh\fR writes a high\-pass filtered trajectory.
-\&The high\-pass filtered coordinates are added to the coordinates
-\&from the structure file. When using high\-pass filtering use \fB \-fit\fR
-\&or make sure you use a trajectory that has been fitted on
-\&the coordinates in the structure file.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-ol" " lowpass.xtc"
-.B Output, Opt.
- Trajectory: xtc trr trj gro g96 pdb
-
-.BI "\-oh" " highpass.xtc"
-.B Output, Opt.
- Trajectory: xtc trr trj gro g96 pdb
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-nf" " int" " 10"
- Sets the filter length as well as the output interval for low\-pass filtering
-
-.BI "\-[no]all" "no "
- Write all low\-pass filtered frames
-
-.BI "\-[no]nojump" "yes "
- Remove jumps of atoms across the box
-
-.BI "\-[no]fit" "no "
- Fit all frames to a reference structure
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_gyrate 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_gyrate - calculates the radius of gyration
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_gyrate\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " gyrate.xvg "
-.BI "\-acf" " moi\-acf.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-nmol" " int "
-.BI "\-[no]q" ""
-.BI "\-[no]p" ""
-.BI "\-[no]moi" ""
-.BI "\-nz" " int "
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_gyrate\fR computes the radius of gyration of a group of atoms
-\&and the radii of gyration about the \fI x\fR\-, \fI y\fR\- and \fI z\fR\-axes,
-\&as a function of time. The atoms are explicitly mass weighted.
-
-
-\&With the \fB \-nmol\fR option the radius of gyration will be calculated
-\&for multiple molecules by splitting the analysis group in equally
-\&sized parts.
-
-
-\&With the option \fB \-nz\fR 2D radii of gyration in the \fI x\-y\fR plane
-\&of slices along the \fI z\fR\-axis are calculated.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " gyrate.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-acf" " moi\-acf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-nmol" " int" " 1"
- The number of molecules to analyze
-
-.BI "\-[no]q" "no "
- Use absolute value of the charge of an atom as weighting factor instead of mass
-
-.BI "\-[no]p" "no "
- Calculate the radii of gyration about the principal axes.
-
-.BI "\-[no]moi" "no "
- Calculate the moments of inertia (defined by the principal axes).
-
-.BI "\-nz" " int" " 0"
- Calculate the 2D radii of gyration of slices along the z\-axis
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_h2order 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_h2order - computes the orientation of water molecules
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_h2order\fP
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-nm" " index.ndx "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " order.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-d" " string "
-.BI "\-sl" " int "
-.SH DESCRIPTION
-\&\fB g_h2order\fR computes the orientation of water molecules with respect to the normal
-\&of the box. The program determines the average cosine of the angle
-\&between the dipole moment of water and an axis of the box. The box is
-\÷d in slices and the average orientation per slice is printed.
-\&Each water molecule is assigned to a slice, per time frame, based on the
-\&position of the oxygen. When \fB \-nm\fR is used, the angle between the water
-\&dipole and the axis from the center of mass to the oxygen is calculated
-\&instead of the angle between the dipole and a box axis.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-nm" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " order.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-d" " string" " Z"
- Take the normal on the membrane in direction X, Y or Z.
-
-.BI "\-sl" " int" " 0"
- Calculate order parameter as function of boxlength, dividing the box in nr slices.
-
-.SH KNOWN PROBLEMS
-\- The program assigns whole water molecules to a slice, based on the first atom of three in the index file group. It assumes an order O,H,H. Name is not important, but the order is. If this demand is not met, assigning molecules to slices is different.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_hbond 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_hbond - computes and analyzes hydrogen bonds
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_hbond\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-num" " hbnum.xvg "
-.BI "\-g" " hbond.log "
-.BI "\-ac" " hbac.xvg "
-.BI "\-dist" " hbdist.xvg "
-.BI "\-ang" " hbang.xvg "
-.BI "\-hx" " hbhelix.xvg "
-.BI "\-hbn" " hbond.ndx "
-.BI "\-hbm" " hbmap.xpm "
-.BI "\-don" " donor.xvg "
-.BI "\-dan" " danum.xvg "
-.BI "\-life" " hblife.xvg "
-.BI "\-nhbdist" " nhbdist.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-xvg" " enum "
-.BI "\-a" " real "
-.BI "\-r" " real "
-.BI "\-[no]da" ""
-.BI "\-r2" " real "
-.BI "\-abin" " real "
-.BI "\-rbin" " real "
-.BI "\-[no]nitacc" ""
-.BI "\-[no]contact" ""
-.BI "\-shell" " real "
-.BI "\-fitstart" " real "
-.BI "\-fitstart" " real "
-.BI "\-temp" " real "
-.BI "\-smooth" " real "
-.BI "\-dump" " int "
-.BI "\-max_hb" " real "
-.BI "\-[no]merge" ""
-.BI "\-geminate" " enum "
-.BI "\-diff" " real "
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_hbond\fR computes and analyzes hydrogen bonds. Hydrogen bonds are
-\&determined based on cutoffs for the angle Acceptor \- Donor \- Hydrogen
-\&(zero is extended) and the distance Hydrogen \- Acceptor.
-\&OH and NH groups are regarded as donors, O is an acceptor always,
-\&N is an acceptor by default, but this can be switched using
-\&\fB \-nitacc\fR. Dummy hydrogen atoms are assumed to be connected
-\&to the first preceding non\-hydrogen atom.
-
-
-\&You need to specify two groups for analysis, which must be either
-\&identical or non\-overlapping. All hydrogen bonds between the two
-\&groups are analyzed.
-
-
-\&If you set \fB \-shell\fR, you will be asked for an additional index group
-\&which should contain exactly one atom. In this case, only hydrogen
-\&bonds between atoms within the shell distance from the one atom are
-\&considered.
-
-
-\&\fB
-\&[ selected ]
-
-\& 20 21 24
-
-\& 25 26 29
-
-\& 1 3 6
-
-\&\fR
-
-\&Note that the triplets need not be on separate lines.
-\&Each atom triplet specifies a hydrogen bond to be analyzed,
-\¬e also that no check is made for the types of atoms.
-
-
-\&\fB Output:\fR
-
-\&\fB \-num\fR: number of hydrogen bonds as a function of time.
-
-\&\fB \-ac\fR: average over all autocorrelations of the existence
-\&functions (either 0 or 1) of all hydrogen bonds.
-
-\&\fB \-dist\fR: distance distribution of all hydrogen bonds.
-
-\&\fB \-ang\fR: angle distribution of all hydrogen bonds.
-
-\&\fB \-hx\fR: the number of n\-n+i hydrogen bonds as a function of time
-\&where n and n+i stand for residue numbers and i ranges from 0 to 6.
-\&This includes the n\-n+3, n\-n+4 and n\-n+5 hydrogen bonds associated
-\&with helices in proteins.
-
-\&\fB \-hbn\fR: all selected groups, donors, hydrogens and acceptors
-\&for selected groups, all hydrogen bonded atoms from all groups and
-\&all solvent atoms involved in insertion.
-
-\&\fB \-hbm\fR: existence matrix for all hydrogen bonds over all
-\&frames, this also contains information on solvent insertion
-\&into hydrogen bonds. Ordering is identical to that in \fB \-hbn\fR
-\&index file.
-
-\&\fB \-dan\fR: write out the number of donors and acceptors analyzed for
-\&each timeframe. This is especially useful when using \fB \-shell\fR.
-
-\&\fB \-nhbdist\fR: compute the number of HBonds per hydrogen in order to
-\&compare results to Raman Spectroscopy.
-\&
-
-
-\&Note: options \fB \-ac\fR, \fB \-life\fR, \fB \-hbn\fR and \fB \-hbm\fR
-\&require an amount of memory proportional to the total numbers of donors
-\× the total number of acceptors in the selected group(s).
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-num" " hbnum.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-g" " hbond.log"
-.B Output, Opt.
- Log file
-
-.BI "\-ac" " hbac.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-dist" " hbdist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ang" " hbang.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-hx" " hbhelix.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-hbn" " hbond.ndx"
-.B Output, Opt.
- Index file
-
-.BI "\-hbm" " hbmap.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-don" " donor.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-dan" " danum.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-life" " hblife.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-nhbdist" " nhbdist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-a" " real" " 30 "
- Cutoff angle (degrees, Acceptor \- Donor \- Hydrogen)
-
-.BI "\-r" " real" " 0.35 "
- Cutoff radius (nm, X \- Acceptor, see next option)
-
-.BI "\-[no]da" "yes "
- Use distance Donor\-Acceptor (if TRUE) or Hydrogen\-Acceptor (FALSE)
-
-.BI "\-r2" " real" " 0 "
- Second cutoff radius. Mainly useful with \fB \-contact\fR and \fB \-ac\fR
-
-.BI "\-abin" " real" " 1 "
- Binwidth angle distribution (degrees)
-
-.BI "\-rbin" " real" " 0.005 "
- Binwidth distance distribution (nm)
-
-.BI "\-[no]nitacc" "yes "
- Regard nitrogen atoms as acceptors
-
-.BI "\-[no]contact" "no "
- Do not look for hydrogen bonds, but merely for contacts within the cut\-off distance
-
-.BI "\-shell" " real" " \-1 "
- when 0, only calculate hydrogen bonds within nm shell around one particle
-
-.BI "\-fitstart" " real" " 1 "
- Time (ps) from which to start fitting the correlation functions in order to obtain the forward and backward rate constants for HB breaking and formation. With \fB \-gemfit\fR we suggest \fB \-fitstart 0\fR
-
-.BI "\-fitstart" " real" " 1 "
- Time (ps) to which to stop fitting the correlation functions in order to obtain the forward and backward rate constants for HB breaking and formation (only with \fB \-gemfit\fR)
-
-.BI "\-temp" " real" " 298.15"
- Temperature (K) for computing the Gibbs energy corresponding to HB breaking and reforming
-
-.BI "\-smooth" " real" " \-1 "
- If = 0, the tail of the ACF will be smoothed by fitting it to an exponential function: y = A exp(\-x/tau)
-
-.BI "\-dump" " int" " 0"
- Dump the first N hydrogen bond ACFs in a single \fB .xvg\fR file for debugging
-
-.BI "\-max_hb" " real" " 0 "
- Theoretical maximum number of hydrogen bonds used for normalizing HB autocorrelation function. Can be useful in case the program estimates it wrongly
-
-.BI "\-[no]merge" "yes "
- H\-bonds between the same donor and acceptor, but with different hydrogen are treated as a single H\-bond. Mainly important for the ACF.
-
-.BI "\-geminate" " enum" " none"
- Use reversible geminate recombination for the kinetics/thermodynamics calclations. See Markovitch et al., J. Chem. Phys 129, 084505 (2008) for details.: \fB none\fR, \fB dd\fR, \fB ad\fR, \fB aa\fR or \fB a4\fR
-
-.BI "\-diff" " real" " \-1 "
- Dffusion coefficient to use in the reversible geminate recombination kinetic model. If negative, then it will be fitted to the ACF along with ka and kd.
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH KNOWN PROBLEMS
-\- The option \fB \-sel\fR that used to work on selected hbonds is out of order, and therefore not available for the time being.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_helix 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_helix - calculates basic properties of alpha helices
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_helix\fP
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-f" " traj.xtc "
-.BI "\-to" " gtraj.g87 "
-.BI "\-cz" " zconf.gro "
-.BI "\-co" " waver.gro "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-r0" " int "
-.BI "\-[no]q" ""
-.BI "\-[no]F" ""
-.BI "\-[no]db" ""
-.BI "\-prop" " enum "
-.BI "\-[no]ev" ""
-.BI "\-ahxstart" " int "
-.BI "\-ahxend" " int "
-.SH DESCRIPTION
-\&\fB g_helix\fR computes all kinds of helix properties. First, the peptide
-\&is checked to find the longest helical part, as determined by
-\&hydrogen bonds and phi/psi angles.
-\&That bit is fitted
-\&to an ideal helix around the \fI z\fR\-axis and centered around the origin.
-\&Then the following properties are computed:
-
-
-\&\fB 1.\fR Helix radius (file \fB radius.xvg\fR). This is merely the
-\&RMS deviation in two dimensions for all Calpha atoms.
-\&it is calced as sqrt((SUM i(x2(i)+y2(i)))/N), where N is the number
-\&of backbone atoms. For an ideal helix the radius is 0.23 nm
-
-\&\fB 2.\fR Twist (file \fB twist.xvg\fR). The average helical angle per
-\&residue is calculated. For an alpha\-helix it is 100 degrees,
-\&for 3\-10 helices it will be smaller, and
-\&for 5\-helices it will be larger.
-
-\&\fB 3.\fR Rise per residue (file \fB rise.xvg\fR). The helical rise per
-\&residue is plotted as the difference in \fI z\fR\-coordinate between Calpha
-\&atoms. For an ideal helix, this is 0.15 nm
-
-\&\fB 4.\fR Total helix length (file \fB len\-ahx.xvg\fR). The total length
-\&of the
-\&helix in nm. This is simply the average rise (see above) times the
-\&number of helical residues (see below).
-
-\&\fB 5.\fR Number of helical residues (file \fB n\-ahx.xvg\fR). The title says
-\&it all.
-
-\&\fB 6.\fR Helix dipole, backbone only (file \fB dip\-ahx.xvg\fR).
-
-\&\fB 7.\fR RMS deviation from ideal helix, calculated for the Calpha
-\&atoms only (file \fB rms\-ahx.xvg\fR).
-
-\&\fB 8.\fR Average Calpha \- Calpha dihedral angle (file \fB phi\-ahx.xvg\fR).
-
-\&\fB 9.\fR Average phi and psi angles (file \fB phipsi.xvg\fR).
-
-\&\fB 10.\fR Ellipticity at 222 nm according to Hirst and Brooks.
-\&
-
-
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-to" " gtraj.g87"
-.B Output, Opt.
- Gromos\-87 ASCII trajectory format
-
-.BI "\-cz" " zconf.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-co" " waver.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-r0" " int" " 1"
- The first residue number in the sequence
-
-.BI "\-[no]q" "no "
- Check at every step which part of the sequence is helical
-
-.BI "\-[no]F" "yes "
- Toggle fit to a perfect helix
-
-.BI "\-[no]db" "no "
- Print debug info
-
-.BI "\-prop" " enum" " RAD"
- Select property to weight eigenvectors with. WARNING experimental stuff: \fB RAD\fR, \fB TWIST\fR, \fB RISE\fR, \fB LEN\fR, \fB NHX\fR, \fB DIP\fR, \fB RMS\fR, \fB CPHI\fR, \fB RMSA\fR, \fB PHI\fR, \fB PSI\fR, \fB HB3\fR, \fB HB4\fR, \fB HB5\fR or \fB CD222\fR
-
-.BI "\-[no]ev" "no "
- Write a new 'trajectory' file for ED
-
-.BI "\-ahxstart" " int" " 0"
- First residue in helix
-
-.BI "\-ahxend" " int" " 0"
- Last residue in helix
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_helixorient 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_helixorient - calculates local pitch/bending/rotation/orientation inside helices
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_helixorient\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-oaxis" " helixaxis.dat "
-.BI "\-ocenter" " center.dat "
-.BI "\-orise" " rise.xvg "
-.BI "\-oradius" " radius.xvg "
-.BI "\-otwist" " twist.xvg "
-.BI "\-obending" " bending.xvg "
-.BI "\-otilt" " tilt.xvg "
-.BI "\-orot" " rotation.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-xvg" " enum "
-.BI "\-[no]sidechain" ""
-.BI "\-[no]incremental" ""
-.SH DESCRIPTION
-\&\fB g_helixorient\fR calculates the coordinates and direction of the average
-\&axis inside an alpha helix, and the direction/vectors of both the
-\&Calpha and (optionally) a sidechain atom relative to the axis.
-
-
-\&As input, you need to specify an index group with Calpha atoms
-\&corresponding to an alpha\-helix of continuous residues. Sidechain
-\&directions require a second index group of the same size, containing
-\&the heavy atom in each residue that should represent the sidechain.
-
-
-\&\fB Note\fR that this program does not do any fitting of structures.
-
-
-\&We need four Calpha coordinates to define the local direction of the helix
-\&axis.
-
-
-\&The tilt/rotation is calculated from Euler rotations, where we define
-\&the helix axis as the local \fI x\fR\-axis, the residues/Calpha vector as \fI y\fR, and the
-\&\fI z\fR\-axis from their cross product. We use the Euler Y\-Z\-X rotation, meaning
-\&we first tilt the helix axis (1) around and (2) orthogonal to the residues
-\&vector, and finally apply the (3) rotation around it. For debugging or other
-\&purposes, we also write out the actual Euler rotation angles as \fB theta[1\-3].xvg\fR
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-oaxis" " helixaxis.dat"
-.B Output
- Generic data file
-
-.BI "\-ocenter" " center.dat"
-.B Output
- Generic data file
-
-.BI "\-orise" " rise.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-oradius" " radius.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-otwist" " twist.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-obending" " bending.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-otilt" " tilt.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-orot" " rotation.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]sidechain" "no "
- Calculate sidechain directions relative to helix axis too.
-
-.BI "\-[no]incremental" "no "
- Calculate incremental rather than total rotation/tilt.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_hydorder 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_hydorder
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_hydorder\fP
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " intf.xpm "
-.BI "\-or" " raw.out "
-.BI "\-Spect" " intfspect.out "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-d" " enum "
-.BI "\-bw" " real "
-.BI "\-sgang1" " real "
-.BI "\-sgang2" " real "
-.BI "\-tblock" " int "
-.BI "\-nlevel" " int "
-.SH DESCRIPTION
-\&The tetrahedrality order parameters can be determined
-\&around an atom. Both angle an distance order parameters are calculated. See
-\&P.\-L. Chau and A.J. Hardwick, Mol. Phys., 93, (1998), 511\-518.
-\&for more details.
-This application calculates the orderparameter in a 3d\-mesh in the box, and
-\&with 2 phases in the box gives the user the option to define a 2D interface in time
-\&separating the faces by specifying parameters \-sgang1 and \-sgang2 (It is important
-\&to select these judiciously)
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " intf.xpm"
-.B Output, Mult.
- X PixMap compatible matrix file
-
-.BI "\-or" " raw.out"
-.B Output, Opt., Mult.
- Generic output file
-
-.BI "\-Spect" " intfspect.out"
-.B Output, Opt., Mult.
- Generic output file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-d" " enum" " z"
- Direction of the normal on the membrane: \fB z\fR, \fB x\fR or \fB y\fR
-
-.BI "\-bw" " real" " 1 "
- Binwidth of box mesh
-
-.BI "\-sgang1" " real" " 1 "
- tetrahedral angle parameter in Phase 1 (bulk)
-
-.BI "\-sgang2" " real" " 1 "
- tetrahedral angle parameter in Phase 2 (bulk)
-
-.BI "\-tblock" " int" " 1"
- Number of frames in one time\-block average
-
-.BI "\-nlevel" " int" " 100"
- Number of Height levels in 2D \- XPixMaps
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_lie 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_lie - free energy estimate from linear combinations
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_lie\fP
-.BI "\-f" " ener.edr "
-.BI "\-o" " lie.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-Elj" " real "
-.BI "\-Eqq" " real "
-.BI "\-Clj" " real "
-.BI "\-Cqq" " real "
-.BI "\-ligand" " string "
-.SH DESCRIPTION
-\&\fB g_lie\fR computes a free energy estimate based on an energy analysis
-\&from. One needs an energy file with the following components:
-\&Coul (A\-B) LJ\-SR (A\-B) etc.
-.SH FILES
-.BI "\-f" " ener.edr"
-.B Input
- Energy file
-
-.BI "\-o" " lie.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-Elj" " real" " 0 "
- Lennard\-Jones interaction between ligand and solvent
-
-.BI "\-Eqq" " real" " 0 "
- Coulomb interaction between ligand and solvent
-
-.BI "\-Clj" " real" " 0.181 "
- Factor in the LIE equation for Lennard\-Jones component of energy
-
-.BI "\-Cqq" " real" " 0.5 "
- Factor in the LIE equation for Coulomb component of energy
-
-.BI "\-ligand" " string" " none"
- Name of the ligand in the energy file
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_mdmat 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_mdmat - calculates residue contact maps
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_mdmat\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-mean" " dm.xpm "
-.BI "\-frames" " dmf.xpm "
-.BI "\-no" " num.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-xvg" " enum "
-.BI "\-t" " real "
-.BI "\-nlevels" " int "
-.SH DESCRIPTION
-\&\fB g_mdmat\fR makes distance matrices consisting of the smallest distance
-\&between residue pairs. With \fB \-frames\fR, these distance matrices can be
-\&stored in order to see differences in tertiary structure as a
-\&function of time. If you choose your options unwisely, this may generate
-\&a large output file. By default, only an averaged matrix over the whole
-\&trajectory is output.
-\&Also a count of the number of different atomic contacts between
-\&residues over the whole trajectory can be made.
-\&The output can be processed with \fB xpm2ps\fR to make a PostScript (tm) plot.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-mean" " dm.xpm"
-.B Output
- X PixMap compatible matrix file
-
-.BI "\-frames" " dmf.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-no" " num.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-t" " real" " 1.5 "
- trunc distance
-
-.BI "\-nlevels" " int" " 40"
- Discretize distance in levels
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_membed 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_membed - embeds a protein into a lipid bilayer
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_membed\fP
-.BI "\-f" " into_mem.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-p" " topol.top "
-.BI "\-o" " traj.trr "
-.BI "\-x" " traj.xtc "
-.BI "\-cpi" " state.cpt "
-.BI "\-cpo" " state.cpt "
-.BI "\-c" " membedded.gro "
-.BI "\-e" " ener.edr "
-.BI "\-g" " md.log "
-.BI "\-ei" " sam.edi "
-.BI "\-rerun" " rerun.xtc "
-.BI "\-table" " table.xvg "
-.BI "\-tablep" " tablep.xvg "
-.BI "\-tableb" " table.xvg "
-.BI "\-dhdl" " dhdl.xvg "
-.BI "\-field" " field.xvg "
-.BI "\-table" " table.xvg "
-.BI "\-tablep" " tablep.xvg "
-.BI "\-tableb" " table.xvg "
-.BI "\-rerun" " rerun.xtc "
-.BI "\-tpi" " tpi.xvg "
-.BI "\-tpid" " tpidist.xvg "
-.BI "\-ei" " sam.edi "
-.BI "\-eo" " sam.edo "
-.BI "\-j" " wham.gct "
-.BI "\-jo" " bam.gct "
-.BI "\-ffout" " gct.xvg "
-.BI "\-devout" " deviatie.xvg "
-.BI "\-runav" " runaver.xvg "
-.BI "\-px" " pullx.xvg "
-.BI "\-pf" " pullf.xvg "
-.BI "\-mtx" " nm.mtx "
-.BI "\-dn" " dipole.ndx "
-.BI "\-multidir" " rundir "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-deffnm" " string "
-.BI "\-xvg" " enum "
-.BI "\-xyinit" " real "
-.BI "\-xyend" " real "
-.BI "\-zinit" " real "
-.BI "\-zend" " real "
-.BI "\-nxy" " int "
-.BI "\-nz" " int "
-.BI "\-rad" " real "
-.BI "\-pieces" " int "
-.BI "\-[no]asymmetry" ""
-.BI "\-ndiff" " int "
-.BI "\-maxwarn" " int "
-.BI "\-[no]compact" ""
-.BI "\-[no]v" ""
-.SH DESCRIPTION
-\&\fB g_membed\fR embeds a membrane protein into an equilibrated lipid bilayer at the position
-\&and orientation specified by the user.
-
-
-\&SHORT MANUAL
-\-\-\-\-\-\-\-\-\-\-\-\-
-
-\&The user should merge the structure files of the protein and membrane (+solvent), creating a
-\&single structure file with the protein overlapping the membrane at the desired position and
-\&orientation. The box size is taken from the membrane structure file. The corresponding topology
-\&files should also be merged. Consecutively, create a \fB .tpr\fR file (input for \fB g_membed\fR) from these files,with the following options included in the \fB .mdp\fR file.
-
-\& \- \fB integrator = md\fR
-
-\& \- \fB energygrp = Protein\fR (or other group that you want to insert)
-
-\& \- \fB freezegrps = Protein\fR
-
-\& \- \fB freezedim = Y Y Y\fR
-
-\& \- \fB energygrp_excl = Protein Protein\fR
-
-\&The output is a structure file containing the protein embedded in the membrane. If a topology
-\&file is provided, the number of lipid and
-\&solvent molecules will be updated to match the new structure file.
-
-\&For a more extensive manual see Wolf et al, J Comp Chem 31 (2010) 2169\-2174, Appendix.
-
-
-\&SHORT METHOD DESCRIPTION
-
-\&\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-
-
-\&1. The protein is resized around its center of mass by a factor \fB \-xy\fR in the xy\-plane
-\&(the membrane plane) and a factor \fB \-z\fR in the \fI z\fR\-direction (if the size of the
-\&protein in the z\-direction is the same or smaller than the width of the membrane, a
-\&\fB \-z\fR value larger than 1 can prevent that the protein will be enveloped by the lipids).
-
-\&2. All lipid and solvent molecules overlapping with the resized protein are removed. All
-\&intraprotein interactions are turned off to prevent numerical issues for small values of \fB \-xy\fR
-\& or \fB \-z\fR
-
-\&3. One md step is performed.
-
-\&4. The resize factor (\fB \-xy\fR or \fB \-z\fR) is incremented by a small amount ((1\-xy)/nxy or (1\-z)/nz) and the
-\&protein is resized again around its center of mass. The resize factor for the xy\-plane
-\&is incremented first. The resize factor for the z\-direction is not changed until the \fB \-xy\fR factor
-\&is 1 (thus after \fB \-nxy\fR iterations).
-
-\&5. Repeat step 3 and 4 until the protein reaches its original size (\fB \-nxy\fR + \fB \-nz\fR iterations).
-
-\&For a more extensive method description see Wolf et al, J Comp Chem, 31 (2010) 2169\-2174.
-
-
-\&NOTE
-\-\-\-\-
-
-\& \- Protein can be any molecule you want to insert in the membrane.
-
-\& \- It is recommended to perform a short equilibration run after the embedding
-\&(see Wolf et al, J Comp Chem 31 (2010) 2169\-2174), to re\-equilibrate the membrane. Clearly
-\&protein equilibration might require longer.
-
-
-.SH FILES
-.BI "\-f" " into_mem.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-p" " topol.top"
-.B In/Out, Opt.
- Topology file
-
-.BI "\-o" " traj.trr"
-.B Output
- Full precision trajectory: trr trj cpt
-
-.BI "\-x" " traj.xtc"
-.B Output, Opt.
- Compressed trajectory (portable xdr format)
-
-.BI "\-cpi" " state.cpt"
-.B Input, Opt.
- Checkpoint file
-
-.BI "\-cpo" " state.cpt"
-.B Output, Opt.
- Checkpoint file
-
-.BI "\-c" " membedded.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-e" " ener.edr"
-.B Output
- Energy file
-
-.BI "\-g" " md.log"
-.B Output
- Log file
-
-.BI "\-ei" " sam.edi"
-.B Input, Opt.
- ED sampling input
-
-.BI "\-rerun" " rerun.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-table" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-tablep" " tablep.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-tableb" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-dhdl" " dhdl.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-field" " field.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-table" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-tablep" " tablep.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-tableb" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-rerun" " rerun.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-tpi" " tpi.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-tpid" " tpidist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ei" " sam.edi"
-.B Input, Opt.
- ED sampling input
-
-.BI "\-eo" " sam.edo"
-.B Output, Opt.
- ED sampling output
-
-.BI "\-j" " wham.gct"
-.B Input, Opt.
- General coupling stuff
-
-.BI "\-jo" " bam.gct"
-.B Output, Opt.
- General coupling stuff
-
-.BI "\-ffout" " gct.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-devout" " deviatie.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-runav" " runaver.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-px" " pullx.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-pf" " pullf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-mtx" " nm.mtx"
-.B Output, Opt.
- Hessian matrix
-
-.BI "\-dn" " dipole.ndx"
-.B Output, Opt.
- Index file
-
-.BI "\-multidir" " rundir"
-.B Input, Opt., Mult.
- Run directory
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-deffnm" " string" " "
- Set the default filename for all file options
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-xyinit" " real" " 0.5 "
- Resize factor for the protein in the xy dimension before starting embedding
-
-.BI "\-xyend" " real" " 1 "
- Final resize factor in the xy dimension
-
-.BI "\-zinit" " real" " 1 "
- Resize factor for the protein in the z dimension before starting embedding
-
-.BI "\-zend" " real" " 1 "
- Final resize faction in the z dimension
-
-.BI "\-nxy" " int" " 1000"
- Number of iteration for the xy dimension
-
-.BI "\-nz" " int" " 0"
- Number of iterations for the z dimension
-
-.BI "\-rad" " real" " 0.22 "
- Probe radius to check for overlap between the group to embed and the membrane
-
-.BI "\-pieces" " int" " 1"
- Perform piecewise resize. Select parts of the group to insert and resize these with respect to their own geometrical center.
-
-.BI "\-[no]asymmetry" "no "
- Allow asymmetric insertion, i.e. the number of lipids removed from the upper and lower leaflet will not be checked.
-
-.BI "\-ndiff" " int" " 0"
- Number of lipids that will additionally be removed from the lower (negative number) or upper (positive number) membrane leaflet.
-
-.BI "\-maxwarn" " int" " 0"
- Maximum number of warning allowed
-
-.BI "\-[no]compact" "yes "
- Write a compact log file
-
-.BI "\-[no]v" "no "
- Be loud and noisy
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_mindist 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_mindist - calculates the minimum distance between two groups
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_mindist\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-od" " mindist.xvg "
-.BI "\-on" " numcont.xvg "
-.BI "\-o" " atm\-pair.out "
-.BI "\-ox" " mindist.xtc "
-.BI "\-or" " mindistres.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]matrix" ""
-.BI "\-[no]max" ""
-.BI "\-d" " real "
-.BI "\-[no]group" ""
-.BI "\-[no]pi" ""
-.BI "\-[no]split" ""
-.BI "\-ng" " int "
-.BI "\-[no]pbc" ""
-.BI "\-[no]respertime" ""
-.BI "\-[no]printresname" ""
-.SH DESCRIPTION
-\&\fB g_mindist\fR computes the distance between one group and a number of
-\&other groups. Both the minimum distance
-\&(between any pair of atoms from the respective groups)
-\&and the number of contacts within a given
-\&distance are written to two separate output files.
-\&With the \fB \-group\fR option a contact of an atom an other group
-\&with multiple atoms in the first group is counted as one contact
-\&instead of as multiple contacts.
-\&With \fB \-or\fR, minimum distances to each residue in the first
-\&group are determined and plotted as a function of residue number.
-
-
-\&With option \fB \-pi\fR the minimum distance of a group to its
-\&periodic image is plotted. This is useful for checking if a protein
-\&has seen its periodic image during a simulation. Only one shift in
-\&each direction is considered, giving a total of 26 shifts.
-\&It also plots the maximum distance within the group and the lengths
-\&of the three box vectors.
-
-
-\&Other programs that calculate distances are \fB g_dist\fR
-\&and \fB g_bond\fR.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-od" " mindist.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-on" " numcont.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-o" " atm\-pair.out"
-.B Output, Opt.
- Generic output file
-
-.BI "\-ox" " mindist.xtc"
-.B Output, Opt.
- Trajectory: xtc trr trj gro g96 pdb
-
-.BI "\-or" " mindistres.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]matrix" "no "
- Calculate half a matrix of group\-group distances
-
-.BI "\-[no]max" "no "
- Calculate *maximum* distance instead of minimum
-
-.BI "\-d" " real" " 0.6 "
- Distance for contacts
-
-.BI "\-[no]group" "no "
- Count contacts with multiple atoms in the first group as one
-
-.BI "\-[no]pi" "no "
- Calculate minimum distance with periodic images
-
-.BI "\-[no]split" "no "
- Split graph where time is zero
-
-.BI "\-ng" " int" " 1"
- Number of secondary groups to compute distance to a central group
-
-.BI "\-[no]pbc" "yes "
- Take periodic boundary conditions into account
-
-.BI "\-[no]respertime" "no "
- When writing per\-residue distances, write distance for each time point
-
-.BI "\-[no]printresname" "no "
- Write residue names
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_morph 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_morph - linear interpolation of conformations
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_morph\fP
-.BI "\-f1" " conf1.gro "
-.BI "\-f2" " conf2.gro "
-.BI "\-o" " interm.xtc "
-.BI "\-or" " rms\-interm.xvg "
-.BI "\-n" " index.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-ninterm" " int "
-.BI "\-first" " real "
-.BI "\-last" " real "
-.BI "\-[no]fit" ""
-.SH DESCRIPTION
-\&\fB g_morph\fR does a linear interpolation of conformations in order to
-\&create intermediates. Of course these are completely unphysical, but
-\&that you may try to justify yourself. Output is in the form of a
-\&generic trajectory. The number of intermediates can be controlled with
-\&the \fB \-ninterm\fR flag. The first and last flag correspond to the way of
-\&interpolating: 0 corresponds to input structure 1 while
-\&1 corresponds to input structure 2.
-\&If you specify \fB \-first\fR 0 or \fB \-last\fR 1 extrapolation will be
-\&on the path from input structure x1 to x2. In general, the coordinates
-\&of the intermediate x(i) out of N total intermidates correspond to:
-
-
-\&x(i) = x1 + (first+(i/(N\-1))*(last\-first))*(x2\-x1)
-
-
-\&Finally the RMSD with respect to both input structures can be computed
-\&if explicitly selected (\fB \-or\fR option). In that case, an index file may be
-\&read to select the group from which the RMS is computed.
-.SH FILES
-.BI "\-f1" " conf1.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-f2" " conf2.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-o" " interm.xtc"
-.B Output
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-or" " rms\-interm.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-ninterm" " int" " 11"
- Number of intermediates
-
-.BI "\-first" " real" " 0 "
- Corresponds to first generated structure (0 is input x0, see above)
-
-.BI "\-last" " real" " 1 "
- Corresponds to last generated structure (1 is input x1, see above)
-
-.BI "\-[no]fit" "yes "
- Do a least squares fit of the second to the first structure before interpolating
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_msd 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_msd - calculates mean square displacements
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_msd\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " msd.xvg "
-.BI "\-mol" " diff_mol.xvg "
-.BI "\-pdb" " diff_mol.pdb "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-type" " enum "
-.BI "\-lateral" " enum "
-.BI "\-[no]ten" ""
-.BI "\-ngroup" " int "
-.BI "\-[no]mw" ""
-.BI "\-[no]rmcomm" ""
-.BI "\-tpdb" " time "
-.BI "\-trestart" " time "
-.BI "\-beginfit" " time "
-.BI "\-endfit" " time "
-.SH DESCRIPTION
-\&\fB g_msd\fR computes the mean square displacement (MSD) of atoms from
-\&a set of initial positions. This provides an easy way to compute
-\&the diffusion constant using the Einstein relation.
-\&The time between the reference points for the MSD calculation
-\&is set with \fB \-trestart\fR.
-\&The diffusion constant is calculated by least squares fitting a
-\&straight line (D*t + c) through the MSD(t) from \fB \-beginfit\fR to
-\&\fB \-endfit\fR (note that t is time from the reference positions,
-\¬ simulation time). An error estimate given, which is the difference
-\&of the diffusion coefficients obtained from fits over the two halves
-\&of the fit interval.
-
-
-\&There are three, mutually exclusive, options to determine different
-\&types of mean square displacement: \fB \-type\fR, \fB \-lateral\fR
-\&and \fB \-ten\fR. Option \fB \-ten\fR writes the full MSD tensor for
-\&each group, the order in the output is: trace xx yy zz yx zx zy.
-
-
-\&If \fB \-mol\fR is set, \fB g_msd\fR plots the MSD for individual molecules
-\&(including making molecules whole across periodic boundaries):
-\&for each individual molecule a diffusion constant is computed for
-\&its center of mass. The chosen index group will be split into
-\&molecules.
-
-
-\&The default way to calculate a MSD is by using mass\-weighted averages.
-\&This can be turned off with \fB \-nomw\fR.
-
-
-\&With the option \fB \-rmcomm\fR, the center of mass motion of a
-\&specific group can be removed. For trajectories produced with
-\&GROMACS this is usually not necessary,
-\&as \fB mdrun\fR usually already removes the center of mass motion.
-\&When you use this option be sure that the whole system is stored
-\&in the trajectory file.
-
-
-\&The diffusion coefficient is determined by linear regression of the MSD,
-\&where, unlike for the normal output of D, the times are weighted
-\&according to the number of reference points, i.e. short times have
-\&a higher weight. Also when \fB \-beginfit\fR=\-1,fitting starts at 10%
-\&and when \fB \-endfit\fR=\-1, fitting goes to 90%.
-\&Using this option one also gets an accurate error estimate
-\&based on the statistics between individual molecules.
-\&Note that this diffusion coefficient and error estimate are only
-\&accurate when the MSD is completely linear between
-\&\fB \-beginfit\fR and \fB \-endfit\fR.
-
-
-\&Option \fB \-pdb\fR writes a \fB .pdb\fR file with the coordinates of the frame
-\&at time \fB \-tpdb\fR with in the B\-factor field the square root of
-\&the diffusion coefficient of the molecule.
-\&This option implies option \fB \-mol\fR.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " msd.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-mol" " diff_mol.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-pdb" " diff_mol.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-type" " enum" " no"
- Compute diffusion coefficient in one direction: \fB no\fR, \fB x\fR, \fB y\fR or \fB z\fR
-
-.BI "\-lateral" " enum" " no"
- Calculate the lateral diffusion in a plane perpendicular to: \fB no\fR, \fB x\fR, \fB y\fR or \fB z\fR
-
-.BI "\-[no]ten" "no "
- Calculate the full tensor
-
-.BI "\-ngroup" " int" " 1"
- Number of groups to calculate MSD for
-
-.BI "\-[no]mw" "yes "
- Mass weighted MSD
-
-.BI "\-[no]rmcomm" "no "
- Remove center of mass motion
-
-.BI "\-tpdb" " time" " 0 "
- The frame to use for option \fB \-pdb\fR (ps)
-
-.BI "\-trestart" " time" " 10 "
- Time between restarting points in trajectory (ps)
-
-.BI "\-beginfit" " time" " \-1 "
- Start time for fitting the MSD (ps), \-1 is 10%
-
-.BI "\-endfit" " time" " \-1 "
- End time for fitting the MSD (ps), \-1 is 90%
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_nmeig 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_nmeig - diagonalizes the Hessian
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_nmeig\fP
-.BI "\-f" " hessian.mtx "
-.BI "\-s" " topol.tpr "
-.BI "\-of" " eigenfreq.xvg "
-.BI "\-ol" " eigenval.xvg "
-.BI "\-qc" " quant_corr.xvg "
-.BI "\-v" " eigenvec.trr "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-xvg" " enum "
-.BI "\-[no]m" ""
-.BI "\-first" " int "
-.BI "\-last" " int "
-.BI "\-T" " real "
-.BI "\-[no]constr" ""
-.SH DESCRIPTION
-\&\fB g_nmeig\fR calculates the eigenvectors/values of a (Hessian) matrix,
-\&which can be calculated with \fB mdrun\fR.
-\&The eigenvectors are written to a trajectory file (\fB \-v\fR).
-\&The structure is written first with t=0. The eigenvectors
-\&are written as frames with the eigenvector number as timestamp.
-\&The eigenvectors can be analyzed with \fB g_anaeig\fR.
-\&An ensemble of structures can be generated from the eigenvectors with
-\&\fB g_nmens\fR. When mass weighting is used, the generated eigenvectors
-\&will be scaled back to plain Cartesian coordinates before generating the
-\&output. In this case, they will no longer be exactly orthogonal in the
-\&standard Cartesian norm, but in the mass\-weighted norm they would be.
-
-
-\&This program can be optionally used to compute quantum corrections to heat capacity
-\&and enthalpy by providing an extra file argument \fB \-qcorr\fR. See the GROMACS
-\&manual, Chapter 1, for details. The result includes subtracting a harmonic
-\°ree of freedom at the given temperature.
-\&The total correction is printed on the terminal screen.
-\&The recommended way of getting the corrections out is:
-
-
-\&\fB g_nmeig \-s topol.tpr \-f nm.mtx \-first 7 \-last 10000 \-T 300 \-qc [\-constr]\fR
-
-
-\&The \fB \-constr\fR option should be used when bond constraints were used during the
-\&simulation \fB for all the covalent bonds\fR. If this is not the case,
-\&you need to analyze the \fB quant_corr.xvg\fR file yourself.
-
-
-\&To make things more flexible, the program can also take virtual sites into account
-\&when computing quantum corrections. When selecting \fB \-constr\fR and
-\&\fB \-qc\fR, the \fB \-begin\fR and \fB \-end\fR options will be set automatically as well.
-\&Again, if you think you know it better, please check the \fB eigenfreq.xvg\fR
-\&output.
-.SH FILES
-.BI "\-f" " hessian.mtx"
-.B Input
- Hessian matrix
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-of" " eigenfreq.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-ol" " eigenval.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-qc" " quant_corr.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-v" " eigenvec.trr"
-.B Output
- Full precision trajectory: trr trj cpt
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]m" "yes "
- Divide elements of Hessian by product of sqrt(mass) of involved atoms prior to diagonalization. This should be used for 'Normal Modes' analysis
-
-.BI "\-first" " int" " 1"
- First eigenvector to write away
-
-.BI "\-last" " int" " 50"
- Last eigenvector to write away
-
-.BI "\-T" " real" " 298.15"
- Temperature for computing quantum heat capacity and enthalpy when using normal mode calculations to correct classical simulations
-
-.BI "\-[no]constr" "no "
- If constraints were used in the simulation but not in the normal mode analysis (this is the recommended way of doing it) you will need to set this for computing the quantum corrections.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_nmens 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_nmens - generates an ensemble of structures from the normal modes
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_nmens\fP
-.BI "\-v" " eigenvec.trr "
-.BI "\-e" " eigenval.xvg "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " ensemble.xtc "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-xvg" " enum "
-.BI "\-temp" " real "
-.BI "\-seed" " int "
-.BI "\-num" " int "
-.BI "\-first" " int "
-.BI "\-last" " int "
-.SH DESCRIPTION
-\&\fB g_nmens\fR generates an ensemble around an average structure
-\&in a subspace that is defined by a set of normal modes (eigenvectors).
-\&The eigenvectors are assumed to be mass\-weighted.
-\&The position along each eigenvector is randomly taken from a Gaussian
-\&distribution with variance kT/eigenvalue.
-
-
-\&By default the starting eigenvector is set to 7, since the first six
-\&normal modes are the translational and rotational degrees of freedom.
-.SH FILES
-.BI "\-v" " eigenvec.trr"
-.B Input
- Full precision trajectory: trr trj cpt
-
-.BI "\-e" " eigenval.xvg"
-.B Input
- xvgr/xmgr file
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " ensemble.xtc"
-.B Output
- Trajectory: xtc trr trj gro g96 pdb
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-temp" " real" " 300 "
- Temperature in Kelvin
-
-.BI "\-seed" " int" " \-1"
- Random seed, \-1 generates a seed from time and pid
-
-.BI "\-num" " int" " 100"
- Number of structures to generate
-
-.BI "\-first" " int" " 7"
- First eigenvector to use (\-1 is select)
-
-.BI "\-last" " int" " \-1"
- Last eigenvector to use (\-1 is till the last)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_nmtraj 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_nmtraj - generate a virtual trajectory from an eigenvector
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_nmtraj\fP
-.BI "\-s" " topol.tpr "
-.BI "\-v" " eigenvec.trr "
-.BI "\-o" " nmtraj.xtc "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-eignr" " string "
-.BI "\-phases" " string "
-.BI "\-temp" " real "
-.BI "\-amplitude" " real "
-.BI "\-nframes" " int "
-.SH DESCRIPTION
-\&\fB g_nmtraj\fR generates an virtual trajectory from an eigenvector,
-\&corresponding to a harmonic Cartesian oscillation around the average
-\&structure. The eigenvectors should normally be mass\-weighted, but you can
-\&use non\-weighted eigenvectors to generate orthogonal motions.
-\&The output frames are written as a trajectory file covering an entire period, and
-\&the first frame is the average structure. If you write the trajectory in (or convert to)
-\&PDB format you can view it directly in PyMol and also render a photorealistic movie.
-\&Motion amplitudes are calculated from the eigenvalues and a preset temperature,
-\&assuming equipartition of the energy over all modes. To make the motion clearly visible
-\&in PyMol you might want to amplify it by setting an unrealistically high temperature.
-\&However, be aware that both the linear Cartesian displacements and mass weighting will
-\&lead to serious structure deformation for high amplitudes \- this is is simply a limitation
-\&of the Cartesian normal mode model. By default the selected eigenvector is set to 7, since
-\& the first six normal modes are the translational and rotational degrees of freedom.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-v" " eigenvec.trr"
-.B Input
- Full precision trajectory: trr trj cpt
-
-.BI "\-o" " nmtraj.xtc"
-.B Output
- Trajectory: xtc trr trj gro g96 pdb
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-eignr" " string" " 7"
- String of eigenvectors to use (first is 1)
-
-.BI "\-phases" " string" " 0.0"
- String of phases (default is 0.0)
-
-.BI "\-temp" " real" " 300 "
- Temperature in Kelvin
-
-.BI "\-amplitude" " real" " 0.25 "
- Amplitude for modes with eigenvalue=0
-
-.BI "\-nframes" " int" " 30"
- Number of frames to generate
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_options 1 "Sun 10 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110410-e5eb052-dirty"
-.SH NAME
-g_options
-.B VERSION 4.5.4-dev-20110410-e5eb052-dirty
-.SH SYNOPSIS
-\f3g_options\fP
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.SH DESCRIPTION
-\&GROMACS programs have some standard options,
-\&of which some are hidden by default:
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.SH KNOWN PROBLEMS
-\- If the configuration script found Motif or Lesstif on your system, you can use the graphical interface (if not, you will get an error):
-\fB \-X\fR gmx_bool \fB no\fR Use dialog box GUI to edit command line options
-
-\- When compiled on an SGI\-IRIX system, all GROMACS programs have an additional option:
-\fB \-npri\fR int \fB 0\fR Set non blocking priority (try 128)
-
-\- Optional files are not used unless the option is set, in contrast to non\-optional files, where the default file name is used when the option is not set.
-
-\- All GROMACS programs will accept file options without a file extension or filename being specified. In such cases the default filenames will be used. With multiple input file types, such as generic structure format, the directory will be searched for files of each type with the supplied or default name. When no such file is found, or with output files the first file type will be used.
-
-\- All GROMACS programs with the exception of \fB mdrun\fR and \fB eneconv\fR check if the command line options are valid. If this is not the case, the program will be halted.
-
-\- Enumerated options (enum) should be used with one of the arguments listed in the option description, the argument may be abbreviated. The first match to the shortest argument in the list will be selected.
-
-\- Vector options can be used with 1 or 3 parameters. When only one parameter is supplied the two others are also set to this value.
-
-\- All GROMACS programs can read compressed or g\-zipped files. There might be a problem with reading compressed \fB .xtc\fR, \fB .trr\fR and \fB .trj\fR files, but these will not compress very well anyway.
-
-\- Most GROMACS programs can process a trajectory with fewer atoms than the run input or structure file, but only if the trajectory consists of the first n atoms of the run input or structure file.
-
-\- Many GROMACS programs will accept the \fB \-tu\fR option to set the time units to use in output files (e.g. for \fB xmgr\fR graphs or \fB xpm\fR matrices) and in all time options.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_order 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_order - computes the order parameter per atom for carbon tails
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_order\fP
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-nr" " index.ndx "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " order.xvg "
-.BI "\-od" " deuter.xvg "
-.BI "\-ob" " eiwit.pdb "
-.BI "\-os" " sliced.xvg "
-.BI "\-Sg" " sg\-ang.xvg "
-.BI "\-Sk" " sk\-dist.xvg "
-.BI "\-Sgsl" " sg\-ang\-slice.xvg "
-.BI "\-Sksl" " sk\-dist\-slice.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-d" " enum "
-.BI "\-sl" " int "
-.BI "\-[no]szonly" ""
-.BI "\-[no]unsat" ""
-.BI "\-[no]permolecule" ""
-.BI "\-[no]radial" ""
-.BI "\-[no]calcdist" ""
-.SH DESCRIPTION
-\&Compute the order parameter per atom for carbon tails. For atom i the
-\&vector i\-1, i+1 is used together with an axis.
-\&The index file should contain only the groups to be used for calculations,
-\&with each group of equivalent carbons along the relevant acyl chain in its own
-\&group. There should not be any generic groups (like System, Protein) in the index
-\&file to avoid confusing the program (this is not relevant to tetrahedral order
-\¶meters however, which only work for water anyway).
-
-
-\&The program can also give all
-\&diagonal elements of the order tensor and even calculate the deuterium
-\&order parameter Scd (default). If the option \fB \-szonly\fR is given, only one
-\&order tensor component (specified by the \fB \-d\fR option) is given and the
-\&order parameter per slice is calculated as well. If \fB \-szonly\fR is not
-\&selected, all diagonal elements and the deuterium order parameter is
-\&given.
-
-The tetrahedrality order parameters can be determined
-\&around an atom. Both angle an distance order parameters are calculated. See
-\&P.\-L. Chau and A.J. Hardwick, Mol. Phys., 93, (1998), 511\-518.
-\&for more details.
-
-\&
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-nr" " index.ndx"
-.B Input
- Index file
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " order.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-od" " deuter.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-ob" " eiwit.pdb"
-.B Output
- Protein data bank file
-
-.BI "\-os" " sliced.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-Sg" " sg\-ang.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-Sk" " sk\-dist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-Sgsl" " sg\-ang\-slice.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-Sksl" " sk\-dist\-slice.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-d" " enum" " z"
- Direction of the normal on the membrane: \fB z\fR, \fB x\fR or \fB y\fR
-
-.BI "\-sl" " int" " 1"
- Calculate order parameter as function of box length, dividing the box in nr slices.
-
-.BI "\-[no]szonly" "no "
- Only give Sz element of order tensor. (axis can be specified with \fB \-d\fR)
-
-.BI "\-[no]unsat" "no "
- Calculate order parameters for unsaturated carbons. Note that this cannot be mixed with normal order parameters.
-
-.BI "\-[no]permolecule" "no "
- Compute per\-molecule Scd order parameters
-
-.BI "\-[no]radial" "no "
- Compute a radial membrane normal
-
-.BI "\-[no]calcdist" "no "
- Compute distance from a reference (currently defined only for radial and permolecule)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_pme_error 1 "Sun 10 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110410-e5eb052-dirty"
-.SH NAME
-g_pme_error - estimates the error of using PME with a given input file
-
-.B VERSION 4.5.4-dev-20110410-e5eb052-dirty
-.SH SYNOPSIS
-\f3g_pme_error\fP
-.BI "\-s" " topol.tpr "
-.BI "\-o" " error.out "
-.BI "\-so" " tuned.tpr "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-beta" " real "
-.BI "\-[no]tune" ""
-.BI "\-self" " real "
-.BI "\-seed" " int "
-.BI "\-[no]v" ""
-.SH DESCRIPTION
-\&\fB g_pme_error\fR estimates the error of the electrostatic forces
-\&if using the sPME algorithm. The flag \fB \-tune\fR will determine
-\&the splitting parameter such that the error is equally
-\&distributed over the real and reciprocal space part.
-\&The part of the error that stems from self interaction of the particles is computationally demanding. However, a good a approximation is to
-\&just use a fraction of the particles for this term which can be
-\&indicated by the flag \fB \-self\fR.
-
-
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " error.out"
-.B Output
- Generic output file
-
-.BI "\-so" " tuned.tpr"
-.B Output, Opt.
- Run input file: tpr tpb tpa
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-beta" " real" " \-1 "
- If positive, overwrite ewald_beta from \fB .tpr\fR file with this value
-
-.BI "\-[no]tune" "no "
- Tune the splitting parameter such that the error is equally distributed between real and reciprocal space
-
-.BI "\-self" " real" " 1 "
- If between 0.0 and 1.0, determine self interaction error from just this fraction of the charged particles
-
-.BI "\-seed" " int" " 0"
- Random number seed used for Monte Carlo algorithm when \fB \-self\fR is set to a value between 0.0 and 1.0
-
-.BI "\-[no]v" "no "
- Be loud and noisy
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_polystat 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_polystat - calculates static properties of polymers
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_polystat\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-o" " polystat.xvg "
-.BI "\-v" " polyvec.xvg "
-.BI "\-p" " persist.xvg "
-.BI "\-i" " intdist.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]mw" ""
-.BI "\-[no]pc" ""
-.SH DESCRIPTION
-\&\fB g_polystat\fR plots static properties of polymers as a function of time
-\&and prints the average.
-
-
-\&By default it determines the average end\-to\-end distance and radii
-\&of gyration of polymers. It asks for an index group and split this
-\&into molecules. The end\-to\-end distance is then determined using
-\&the first and the last atom in the index group for each molecules.
-\&For the radius of gyration the total and the three principal components
-\&for the average gyration tensor are written.
-\&With option \fB \-v\fR the eigenvectors are written.
-\&With option \fB \-pc\fR also the average eigenvalues of the individual
-\&gyration tensors are written.
-\&With option \fB \-i\fR the mean square internal distances are
-\&written.
-
-
-\&With option \fB \-p\fR the persistence length is determined.
-\&The chosen index group should consist of atoms that are
-\&consecutively bonded in the polymer mainchains.
-\&The persistence length is then determined from the cosine of
-\&the angles between bonds with an index difference that is even,
-\&the odd pairs are not used, because straight polymer backbones
-\&are usually all trans and therefore only every second bond aligns.
-\&The persistence length is defined as number of bonds where
-\&the average cos reaches a value of 1/e. This point is determined
-\&by a linear interpolation of log(cos).
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " polystat.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-v" " polyvec.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-p" " persist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-i" " intdist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]mw" "yes "
- Use the mass weighting for radii of gyration
-
-.BI "\-[no]pc" "no "
- Plot average eigenvalues
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_potential 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_potential - calculates the electrostatic potential across the box
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_potential\fP
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " potential.xvg "
-.BI "\-oc" " charge.xvg "
-.BI "\-of" " field.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-d" " string "
-.BI "\-sl" " int "
-.BI "\-cb" " int "
-.BI "\-ce" " int "
-.BI "\-tz" " real "
-.BI "\-[no]spherical" ""
-.BI "\-ng" " int "
-.BI "\-[no]correct" ""
-.SH DESCRIPTION
-\&\fB g_potential\fR computes the electrostatical potential across the box. The potential is
-\&calculated by first summing the charges per slice and then integrating
-\&twice of this charge distribution. Periodic boundaries are not taken
-\&into account. Reference of potential is taken to be the left side of
-\&the box. It is also possible to calculate the potential in spherical
-\&coordinates as function of r by calculating a charge distribution in
-\&spherical slices and twice integrating them. epsilon_r is taken as 1,
-\&but 2 is more appropriate in many cases.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " potential.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-oc" " charge.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-of" " field.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-d" " string" " Z"
- Take the normal on the membrane in direction X, Y or Z.
-
-.BI "\-sl" " int" " 10"
- Calculate potential as function of boxlength, dividing the box in nr slices.
-
-.BI "\-cb" " int" " 0"
- Discard first nr slices of box for integration
-
-.BI "\-ce" " int" " 0"
- Discard last nr slices of box for integration
-
-.BI "\-tz" " real" " 0 "
- Translate all coordinates distance in the direction of the box
-
-.BI "\-[no]spherical" "no "
- Calculate spherical thingie
-
-.BI "\-ng" " int" " 1"
- Number of groups to consider
-
-.BI "\-[no]correct" "no "
- Assume net zero charge of groups to improve accuracy
-
-.SH KNOWN PROBLEMS
-\- Discarding slices for integration should not be necessary.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_principal 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_principal - calculates axes of inertia for a group of atoms
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_principal\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-a1" " axis1.dat "
-.BI "\-a2" " axis2.dat "
-.BI "\-a3" " axis3.dat "
-.BI "\-om" " moi.dat "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-[no]foo" ""
-.SH DESCRIPTION
-\&\fB g_principal\fR calculates the three principal axes of inertia for a group
-\&of atoms.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-a1" " axis1.dat"
-.B Output
- Generic data file
-
-.BI "\-a2" " axis2.dat"
-.B Output
- Generic data file
-
-.BI "\-a3" " axis3.dat"
-.B Output
- Generic data file
-
-.BI "\-om" " moi.dat"
-.B Output
- Generic data file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-[no]foo" "no "
- Dummy option to avoid empty array
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_protonate 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_protonate - protonates structures
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_protonate\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-o" " protonated.xtc "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.SH DESCRIPTION
-\&\fB g_protonate\fR reads (a) conformation(s) and adds all missing
-\&hydrogens as defined in \fB gmx2.ff/aminoacids.hdb\fR. If only \fB \-s\fR is
-\&specified, this conformation will be protonated, if also \fB \-f\fR
-\&is specified, the conformation(s) will be read from this file,
-\&which can be either a single conformation or a trajectory.
-\&
-
-
-\&If a \fB .pdb\fR file is supplied, residue names might not correspond to
-\&to the GROMACS naming conventions, in which case these residues will
-\&probably not be properly protonated.
-\&
-
-
-\&If an index file is specified, please note that the atom numbers
-\&should correspond to the \fB protonated\fR state.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-f" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " protonated.xtc"
-.B Output
- Trajectory: xtc trr trj gro g96 pdb
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_rama 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_rama - computes Ramachandran plots
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_rama\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " rama.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.SH DESCRIPTION
-\&\fB g_rama\fR selects the phi/psi dihedral combinations from your topology file
-\&and computes these as a function of time.
-\&Using simple Unix tools such as \fI grep\fR you can select out
-\&specific residues.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " rama.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_rdf 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_rdf - calculates radial distribution functions
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_rdf\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-d" " sfactor.dat "
-.BI "\-o" " rdf.xvg "
-.BI "\-sq" " sq.xvg "
-.BI "\-cn" " rdf_cn.xvg "
-.BI "\-hq" " hq.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-bin" " real "
-.BI "\-[no]com" ""
-.BI "\-surf" " enum "
-.BI "\-rdf" " enum "
-.BI "\-[no]pbc" ""
-.BI "\-[no]norm" ""
-.BI "\-[no]xy" ""
-.BI "\-cut" " real "
-.BI "\-ng" " int "
-.BI "\-fade" " real "
-.BI "\-nlevel" " int "
-.BI "\-startq" " real "
-.BI "\-endq" " real "
-.BI "\-energy" " real "
-.SH DESCRIPTION
-\&The structure of liquids can be studied by either neutron or X\-ray
-\&scattering. The most common way to describe liquid structure is by a
-\&radial distribution function. However, this is not easy to obtain from
-\&a scattering experiment.
-
-
-\&\fB g_rdf\fR calculates radial distribution functions in different ways.
-\&The normal method is around a (set of) particle(s), the other methods
-\&are around the center of mass of a set of particles (\fB \-com\fR)
-\&or to the closest particle in a set (\fB \-surf\fR).
-\&With all methods, the RDF can also be calculated around axes parallel
-\&to the \fI z\fR\-axis with option \fB \-xy\fR.
-\&With option \fB \-surf\fR normalization can not be used.
-
-
-\&The option \fB \-rdf\fR sets the type of RDF to be computed.
-\&Default is for atoms or particles, but one can also select center
-\&of mass or geometry of molecules or residues. In all cases, only
-\&the atoms in the index groups are taken into account.
-\&For molecules and/or the center of mass option, a run input file
-\&is required.
-\&Weighting other than COM or COG can currently only be achieved
-\&by providing a run input file with different masses.
-\&Options \fB \-com\fR and \fB \-surf\fR also work in conjunction
-\&with \fB \-rdf\fR.
-
-
-\&If a run input file is supplied (\fB \-s\fR) and \fB \-rdf\fR is set
-\&to \fB atom\fR, exclusions defined
-\&in that file are taken into account when calculating the RDF.
-\&The option \fB \-cut\fR is meant as an alternative way to avoid
-\&intramolecular peaks in the RDF plot.
-\&It is however better to supply a run input file with a higher number of
-\&exclusions. For e.g. benzene a topology, setting nrexcl to 5
-\&would eliminate all intramolecular contributions to the RDF.
-\&Note that all atoms in the selected groups are used, also the ones
-\&that don't have Lennard\-Jones interactions.
-
-
-\&Option \fB \-cn\fR produces the cumulative number RDF,
-\&i.e. the average number of particles within a distance r.
-
-
-\&To bridge the gap between theory and experiment structure factors can
-\&be computed (option \fB \-sq\fR). The algorithm uses FFT, the grid
-\&spacing of which is determined by option \fB \-grid\fR.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-d" " sfactor.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-o" " rdf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-sq" " sq.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-cn" " rdf_cn.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-hq" " hq.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-bin" " real" " 0.002 "
- Binwidth (nm)
-
-.BI "\-[no]com" "no "
- RDF with respect to the center of mass of first group
-
-.BI "\-surf" " enum" " no"
- RDF with respect to the surface of the first group: \fB no\fR, \fB mol\fR or \fB res\fR
-
-.BI "\-rdf" " enum" " atom"
- RDF type: \fB atom\fR, \fB mol_com\fR, \fB mol_cog\fR, \fB res_com\fR or \fB res_cog\fR
-
-.BI "\-[no]pbc" "yes "
- Use periodic boundary conditions for computing distances. Without PBC the maximum range will be three times the largest box edge.
-
-.BI "\-[no]norm" "yes "
- Normalize for volume and density
-
-.BI "\-[no]xy" "no "
- Use only the x and y components of the distance
-
-.BI "\-cut" " real" " 0 "
- Shortest distance (nm) to be considered
-
-.BI "\-ng" " int" " 1"
- Number of secondary groups to compute RDFs around a central group
-
-.BI "\-fade" " real" " 0 "
- From this distance onwards the RDF is tranformed by g'(r) = 1 + [g(r)\-1] exp(\-(r/fade\-1)2 to make it go to 1 smoothly. If fade is 0.0 nothing is done.
-
-.BI "\-nlevel" " int" " 20"
- Number of different colors in the diffraction image
-
-.BI "\-startq" " real" " 0 "
- Starting q (1/nm)
-
-.BI "\-endq" " real" " 60 "
- Ending q (1/nm)
-
-.BI "\-energy" " real" " 12 "
- Energy of the incoming X\-ray (keV)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_rms 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_rms - calculates rmsd's with a reference structure and rmsd matrices
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_rms\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.xtc "
-.BI "\-f2" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-o" " rmsd.xvg "
-.BI "\-mir" " rmsdmir.xvg "
-.BI "\-a" " avgrp.xvg "
-.BI "\-dist" " rmsd\-dist.xvg "
-.BI "\-m" " rmsd.xpm "
-.BI "\-bin" " rmsd.dat "
-.BI "\-bm" " bond.xpm "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-what" " enum "
-.BI "\-[no]pbc" ""
-.BI "\-fit" " enum "
-.BI "\-prev" " int "
-.BI "\-[no]split" ""
-.BI "\-skip" " int "
-.BI "\-skip2" " int "
-.BI "\-max" " real "
-.BI "\-min" " real "
-.BI "\-bmax" " real "
-.BI "\-bmin" " real "
-.BI "\-[no]mw" ""
-.BI "\-nlevels" " int "
-.BI "\-ng" " int "
-.SH DESCRIPTION
-\&\fB g_rms\fR compares two structures by computing the root mean square
-\&deviation (RMSD), the size\-independent rho similarity parameter
-\&(\fB rho\fR) or the scaled rho (\fB rhosc\fR),
-\&see Maiorov & Crippen, Proteins \fB 22\fR, 273 (1995).
-\&This is selected by \fB \-what\fR.
-
-Each structure from a trajectory (\fB \-f\fR) is compared to a
-\&reference structure. The reference structure
-\&is taken from the structure file (\fB \-s\fR).
-
-
-\&With option \fB \-mir\fR also a comparison with the mirror image of
-\&the reference structure is calculated.
-\&This is useful as a reference for 'significant' values, see
-\&Maiorov & Crippen, Proteins \fB 22\fR, 273 (1995).
-
-
-\&Option \fB \-prev\fR produces the comparison with a previous frame
-\&the specified number of frames ago.
-
-
-\&Option \fB \-m\fR produces a matrix in \fB .xpm\fR format of
-\&comparison values of each structure in the trajectory with respect to
-\&each other structure. This file can be visualized with for instance
-\&\fB xv\fR and can be converted to postscript with \fB xpm2ps\fR.
-
-
-\&Option \fB \-fit\fR controls the least\-squares fitting of
-\&the structures on top of each other: complete fit (rotation and
-\&translation), translation only, or no fitting at all.
-
-
-\&Option \fB \-mw\fR controls whether mass weighting is done or not.
-\&If you select the option (default) and
-\&supply a valid \fB .tpr\fR file masses will be taken from there,
-\&otherwise the masses will be deduced from the \fB atommass.dat\fR file in
-\&\fB GMXLIB\fR. This is fine for proteins, but not
-\&necessarily for other molecules. A default mass of 12.011 amu (carbon)
-\&is assigned to unknown atoms. You can check whether this happend by
-\&turning on the \fB \-debug\fR flag and inspecting the log file.
-
-
-\&With \fB \-f2\fR, the 'other structures' are taken from a second
-\&trajectory, this generates a comparison matrix of one trajectory
-\&versus the other.
-
-
-\&Option \fB \-bin\fR does a binary dump of the comparison matrix.
-
-
-\&Option \fB \-bm\fR produces a matrix of average bond angle deviations
-\&analogously to the \fB \-m\fR option. Only bonds between atoms in the
-\&comparison group are considered.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-f2" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " rmsd.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-mir" " rmsdmir.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-a" " avgrp.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-dist" " rmsd\-dist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-m" " rmsd.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-bin" " rmsd.dat"
-.B Output, Opt.
- Generic data file
-
-.BI "\-bm" " bond.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-what" " enum" " rmsd"
- Structural difference measure: \fB rmsd\fR, \fB rho\fR or \fB rhosc\fR
-
-.BI "\-[no]pbc" "yes "
- PBC check
-
-.BI "\-fit" " enum" " rot+trans"
- Fit to reference structure: \fB rot+trans\fR, \fB translation\fR or \fB none\fR
-
-.BI "\-prev" " int" " 0"
- Compare with previous frame
-
-.BI "\-[no]split" "no "
- Split graph where time is zero
-
-.BI "\-skip" " int" " 1"
- Only write every nr\-th frame to matrix
-
-.BI "\-skip2" " int" " 1"
- Only write every nr\-th frame to matrix
-
-.BI "\-max" " real" " \-1 "
- Maximum level in comparison matrix
-
-.BI "\-min" " real" " \-1 "
- Minimum level in comparison matrix
-
-.BI "\-bmax" " real" " \-1 "
- Maximum level in bond angle matrix
-
-.BI "\-bmin" " real" " \-1 "
- Minimum level in bond angle matrix
-
-.BI "\-[no]mw" "yes "
- Use mass weighting for superposition
-
-.BI "\-nlevels" " int" " 80"
- Number of levels in the matrices
-
-.BI "\-ng" " int" " 1"
- Number of groups to compute RMS between
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_rmsdist 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_rmsdist - calculates atom pair distances averaged with power \-2, \-3 or \-6
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_rmsdist\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-equiv" " equiv.dat "
-.BI "\-o" " distrmsd.xvg "
-.BI "\-rms" " rmsdist.xpm "
-.BI "\-scl" " rmsscale.xpm "
-.BI "\-mean" " rmsmean.xpm "
-.BI "\-nmr3" " nmr3.xpm "
-.BI "\-nmr6" " nmr6.xpm "
-.BI "\-noe" " noe.dat "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-nlevels" " int "
-.BI "\-max" " real "
-.BI "\-[no]sumh" ""
-.BI "\-[no]pbc" ""
-.SH DESCRIPTION
-\&\fB g_rmsdist\fR computes the root mean square deviation of atom distances,
-\&which has the advantage that no fit is needed like in standard RMS
-\&deviation as computed by \fB g_rms\fR.
-\&The reference structure is taken from the structure file.
-\&The RMSD at time t is calculated as the RMS
-\&of the differences in distance between atom\-pairs in the reference
-\&structure and the structure at time t.
-
-
-\&\fB g_rmsdist\fR can also produce matrices of the rms distances, rms distances
-\&scaled with the mean distance and the mean distances and matrices with
-\&NMR averaged distances (1/r3 and 1/r6 averaging). Finally, lists
-\&of atom pairs with 1/r3 and 1/r6 averaged distance below the
-\&maximum distance (\fB \-max\fR, which will default to 0.6 in this case)
-\&can be generated, by default averaging over equivalent hydrogens
-\&(all triplets of hydrogens named *[123]). Additionally a list of
-\&equivalent atoms can be supplied (\fB \-equiv\fR), each line containing
-\&a set of equivalent atoms specified as residue number and name and
-\&atom name; e.g.:
-
-
-\&\fB 3 SER HB1 3 SER HB2\fR
-
-
-\&Residue and atom names must exactly match those in the structure
-\&file, including case. Specifying non\-sequential atoms is undefined.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-equiv" " equiv.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-o" " distrmsd.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-rms" " rmsdist.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-scl" " rmsscale.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-mean" " rmsmean.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-nmr3" " nmr3.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-nmr6" " nmr6.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-noe" " noe.dat"
-.B Output, Opt.
- Generic data file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-nlevels" " int" " 40"
- Discretize rms in levels
-
-.BI "\-max" " real" " \-1 "
- Maximum level in matrices
-
-.BI "\-[no]sumh" "yes "
- average distance over equivalent hydrogens
-
-.BI "\-[no]pbc" "yes "
- Use periodic boundary conditions when computing distances
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_rmsf 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_rmsf - calculates atomic fluctuations
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_rmsf\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-q" " eiwit.pdb "
-.BI "\-oq" " bfac.pdb "
-.BI "\-ox" " xaver.pdb "
-.BI "\-o" " rmsf.xvg "
-.BI "\-od" " rmsdev.xvg "
-.BI "\-oc" " correl.xvg "
-.BI "\-dir" " rmsf.log "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]res" ""
-.BI "\-[no]aniso" ""
-.BI "\-[no]fit" ""
-.SH DESCRIPTION
-\&\fB g_rmsf\fR computes the root mean square fluctuation (RMSF, i.e. standard
-\&deviation) of atomic positions in the trajectory (supplied with \fB \-f\fR)
-\&after (optionally) fitting to a reference frame (supplied with \fB \-s\fR).
-
-
-\&With option \fB \-oq\fR the RMSF values are converted to B\-factor
-\&values, which are written to a \fB .pdb\fR file with the coordinates, of the
-\&structure file, or of a \fB .pdb\fR file when \fB \-q\fR is specified.
-\&Option \fB \-ox\fR writes the B\-factors to a file with the average
-\&coordinates.
-
-
-\&With the option \fB \-od\fR the root mean square deviation with
-\&respect to the reference structure is calculated.
-
-
-\&With the option \fB \-aniso\fR, \fB g_rmsf\fR will compute anisotropic
-\&temperature factors and then it will also output average coordinates
-\&and a \fB .pdb\fR file with ANISOU records (corresonding to the \fB \-oq\fR
-\&or \fB \-ox\fR option). Please note that the U values
-\&are orientation\-dependent, so before comparison with experimental data
-\&you should verify that you fit to the experimental coordinates.
-
-
-\&When a \fB .pdb\fR input file is passed to the program and the \fB \-aniso\fR
-\&flag is set
-\&a correlation plot of the Uij will be created, if any anisotropic
-\&temperature factors are present in the \fB .pdb\fR file.
-
-
-\&With option \fB \-dir\fR the average MSF (3x3) matrix is diagonalized.
-\&This shows the directions in which the atoms fluctuate the most and
-\&the least.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-q" " eiwit.pdb"
-.B Input, Opt.
- Protein data bank file
-
-.BI "\-oq" " bfac.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-ox" " xaver.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-o" " rmsf.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-od" " rmsdev.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oc" " correl.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-dir" " rmsf.log"
-.B Output, Opt.
- Log file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]res" "no "
- Calculate averages for each residue
-
-.BI "\-[no]aniso" "no "
- Compute anisotropic termperature factors
-
-.BI "\-[no]fit" "yes "
- Do a least squares superposition before computing RMSF. Without this you must make sure that the reference structure and the trajectory match.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_rotacf 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_rotacf - calculates the rotational correlation function for molecules
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_rotacf\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " rotacf.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]d" ""
-.BI "\-[no]aver" ""
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_rotacf\fR calculates the rotational correlation function
-\&for molecules. Three atoms (i,j,k) must be given in the index
-\&file, defining two vectors ij and jk. The rotational ACF
-\&is calculated as the autocorrelation function of the vector
-\&n = ij x jk, i.e. the cross product of the two vectors.
-\&Since three atoms span a plane, the order of the three atoms
-\&does not matter. Optionally, controlled by the \fB \-d\fR switch, you can
-\&calculate the rotational correlation function for linear molecules
-\&by specifying two atoms (i,j) in the index file.
-\&
-
-
-\&EXAMPLES
-
-
-\&\fB g_rotacf \-P 1 \-nparm 2 \-fft \-n index \-o rotacf\-x\-P1
-\&\-fa expfit\-x\-P1 \-beginfit 2.5 \-endfit 20.0\fR
-
-
-\&This will calculate the rotational correlation function using a first
-\&order Legendre polynomial of the angle of a vector defined by the index
-\&file. The correlation function will be fitted from 2.5 ps until 20.0 ps
-\&to a two\-parameter exponential.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-o" " rotacf.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]d" "no "
- Use index doublets (vectors) for correlation function instead of triplets (planes)
-
-.BI "\-[no]aver" "yes "
- Average over molecules
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_rotmat 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_rotmat - plots the rotation matrix for fitting to a reference structure
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_rotmat\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " rotmat.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-ref" " enum "
-.BI "\-skip" " int "
-.BI "\-[no]fitxy" ""
-.BI "\-[no]mw" ""
-.SH DESCRIPTION
-\&\fB g_rotmat\fR plots the rotation matrix required for least squares fitting
-\&a conformation onto the reference conformation provided with
-\&\fB \-s\fR. Translation is removed before fitting.
-\&The output are the three vectors that give the new directions
-\&of the x, y and z directions of the reference conformation,
-\&for example: (zx,zy,zz) is the orientation of the reference
-\&z\-axis in the trajectory frame.
-\&
-
-
-\&This tool is useful for, for instance,
-\&determining the orientation of a molecule
-\&at an interface, possibly on a trajectory produced with
-\&\fB trjconv \-fit rotxy+transxy\fR to remove the rotation
-\&in the \fI x\-y\fR plane.
-\&
-
-
-\&Option \fB \-ref\fR determines a reference structure for fitting,
-\&instead of using the structure from \fB \-s\fR. The structure with
-\&the lowest sum of RMSD's to all other structures is used.
-\&Since the computational cost of this procedure grows with
-\&the square of the number of frames, the \fB \-skip\fR option
-\&can be useful. A full fit or only a fit in the \fI x\-y\fR plane can
-\&be performed.
-\&
-
-
-\&Option \fB \-fitxy\fR fits in the \fI x\-y\fR plane before determining
-\&the rotation matrix.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " rotmat.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-ref" " enum" " none"
- Determine the optimal reference structure: \fB none\fR, \fB xyz\fR or \fB xy\fR
-
-.BI "\-skip" " int" " 1"
- Use every nr\-th frame for \fB \-ref\fR
-
-.BI "\-[no]fitxy" "no "
- Fit the x/y rotation before determining the rotation
-
-.BI "\-[no]mw" "yes "
- Use mass weighted fitting
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_saltbr 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_saltbr - computes salt bridges
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_saltbr\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-t" " real "
-.BI "\-[no]sep" ""
-.SH DESCRIPTION
-\&\fB g_saltbr\fR plots the distance between all combination of charged groups
-\&as a function of time. The groups are combined in different ways.
-\&A minimum distance can be given (i.e. a cut\-off), such that groups
-\&that are never closer than that distance will not be plotted.
-
-
-\&Output will be in a number of fixed filenames, \fB min\-min.xvg\fR, \fB plus\-min.xvg\fR
-\&and \fB plus\-plus.xvg\fR, or files for every individual ion pair if the \fB \-sep\fR
-\&option is selected. In this case, files are named as \fB sb\-(Resname)(Resnr)\-(Atomnr)\fR.
-\&There may be \fB many\fR such files.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-t" " real" " 1000 "
- trunc distance
-
-.BI "\-[no]sep" "no "
- Use separate files for each interaction (may be MANY)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_sas 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_sas - computes solvent accessible surface area
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_sas\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " area.xvg "
-.BI "\-or" " resarea.xvg "
-.BI "\-oa" " atomarea.xvg "
-.BI "\-tv" " volume.xvg "
-.BI "\-q" " connelly.pdb "
-.BI "\-n" " index.ndx "
-.BI "\-i" " surfat.itp "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-probe" " real "
-.BI "\-ndots" " int "
-.BI "\-qmax" " real "
-.BI "\-[no]f_index" ""
-.BI "\-minarea" " real "
-.BI "\-[no]pbc" ""
-.BI "\-[no]prot" ""
-.BI "\-dgs" " real "
-.SH DESCRIPTION
-\&\fB g_sas\fR computes hydrophobic, hydrophilic and total solvent accessible surface area.
-\&As a side effect, the Connolly surface can be generated as well in
-\&a \fB .pdb\fR file where the nodes are represented as atoms and the vertices
-\&connecting the nearest nodes as CONECT records.
-\&The program will ask for a group for the surface calculation
-\&and a group for the output. The calculation group should always
-\&consists of all the non\-solvent atoms in the system.
-\&The output group can be the whole or part of the calculation group.
-\&The average and standard deviation of the area over the trajectory can be plotted
-\&per residue and atom as well (options \fB \-or\fR and \fB \-oa\fR).
-\&In combination with the latter option an \fB .itp\fR file can be
-\&generated (option \fB \-i\fR)
-\&which can be used to restrain surface atoms.
-
-
-\&By default, periodic boundary conditions are taken into account,
-\&this can be turned off using the \fB \-nopbc\fR option.
-
-
-\&With the \fB \-tv\fR option the total volume and density of the molecule can be
-\&computed.
-\&Please consider whether the normal probe radius is appropriate
-\&in this case or whether you would rather use e.g. 0. It is good
-\&to keep in mind that the results for volume and density are very
-\&approximate. For example, in ice Ih, one can easily fit water molecules in the
-\&pores which would yield a volume that is too low, and surface area and density
-\&that are both too high.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-o" " area.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-or" " resarea.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oa" " atomarea.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-tv" " volume.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-q" " connelly.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-i" " surfat.itp"
-.B Output, Opt.
- Include file for topology
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-probe" " real" " 0.14 "
- Radius of the solvent probe (nm)
-
-.BI "\-ndots" " int" " 24"
- Number of dots per sphere, more dots means more accuracy
-
-.BI "\-qmax" " real" " 0.2 "
- The maximum charge (e, absolute value) of a hydrophobic atom
-
-.BI "\-[no]f_index" "no "
- Determine from a group in the index file what are the hydrophobic atoms rather than from the charge
-
-.BI "\-minarea" " real" " 0.5 "
- The minimum area (nm2) to count an atom as a surface atom when writing a position restraint file (see help)
-
-.BI "\-[no]pbc" "yes "
- Take periodicity into account
-
-.BI "\-[no]prot" "yes "
- Output the protein to the Connelly \fB .pdb\fR file too
-
-.BI "\-dgs" " real" " 0 "
- Default value for solvation free energy per area (kJ/mol/nm2)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_select 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_select - selects groups of atoms based on flexible textual selections
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_select\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-sf" " selection.dat "
-.BI "\-n" " index.ndx "
-.BI "\-os" " size.xvg "
-.BI "\-oc" " cfrac.xvg "
-.BI "\-oi" " index.dat "
-.BI "\-om" " mask.dat "
-.BI "\-on" " index.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-xvg" " enum "
-.BI "\-[no]rmpbc" ""
-.BI "\-[no]pbc" ""
-.BI "\-select" " string "
-.BI "\-selrpos" " enum "
-.BI "\-seltype" " enum "
-.BI "\-[no]dump" ""
-.BI "\-[no]norm" ""
-.BI "\-[no]cfnorm" ""
-.BI "\-resnr" " enum "
-.SH DESCRIPTION
-\&\fB g_select\fR writes out basic data about dynamic selections.
-\&It can be used for some simple analyses, or the output can
-\&be combined with output from other programs and/or external
-\&analysis programs to calculate more complex things.
-\&Any combination of the output options is possible, but note
-\&that \fB \-om\fR only operates on the first selection.
-
-
-\&With \fB \-os\fR, calculates the number of positions in each
-\&selection for each frame. With \fB \-norm\fR, the output is
-\&between 0 and 1 and describes the fraction from the maximum
-\&number of positions (e.g., for selection 'resname RA and x 5'
-\&the maximum number of positions is the number of atoms in
-\&RA residues). With \fB \-cfnorm\fR, the output is divided
-\&by the fraction covered by the selection.
-\&\fB \-norm\fR and \fB \-cfnorm\fR can be specified independently
-\&of one another.
-
-
-\&With \fB \-oc\fR, the fraction covered by each selection is
-\&written out as a function of time.
-
-
-\&With \fB \-oi\fR, the selected atoms/residues/molecules are
-\&written out as a function of time. In the output, the first
-\&column contains the frame time, the second contains the number
-\&of positions, followed by the atom/residue/molecule numbers.
-\&If more than one selection is specified, the size of the second
-\&group immediately follows the last number of the first group
-\&and so on. With \fB \-dump\fR, the frame time and the number
-\&of positions is omitted from the output. In this case, only one
-\&selection can be given.
-
-
-\&With \fB \-on\fR, the selected atoms are written as a index file
-\&compatible with \fB make_ndx\fR and the analyzing tools. Each selection
-\&is written as a selection group and for dynamic selections a
-\&group is written for each frame.
-
-
-\&For residue numbers, the output of \fB \-oi\fR can be controlled
-\&with \fB \-resnr\fR: \fB number\fR (default) prints the residue
-\&numbers as they appear in the input file, while \fB index\fR prints
-\&unique numbers assigned to the residues in the order they appear
-\&in the input file, starting with 1. The former is more intuitive,
-\&but if the input contains multiple residues with the same number,
-\&the output can be less useful.
-
-
-\&With \fB \-om\fR, a mask is printed for the first selection
-\&as a function of time. Each line in the output corresponds to
-\&one frame, and contains either 0/1 for each atom/residue/molecule
-\&possibly selected. 1 stands for the atom/residue/molecule being
-\&selected for the current frame, 0 for not selected.
-\&With \fB \-dump\fR, the frame time is omitted from the output.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-sf" " selection.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-os" " size.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oc" " cfrac.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oi" " index.dat"
-.B Output, Opt.
- Generic data file
-
-.BI "\-om" " mask.dat"
-.B Output, Opt.
- Generic data file
-
-.BI "\-on" " index.ndx"
-.B Output, Opt.
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]rmpbc" "yes "
- Make molecules whole for each frame
-
-.BI "\-[no]pbc" "yes "
- Use periodic boundary conditions for distance calculation
-
-.BI "\-select" " string" " "
- Selection string (use 'help' for help)
-
-.BI "\-selrpos" " enum" " atom"
- Selection reference position: \fB atom\fR, \fB res_com\fR, \fB res_cog\fR, \fB mol_com\fR, \fB mol_cog\fR, \fB whole_res_com\fR, \fB whole_res_cog\fR, \fB whole_mol_com\fR, \fB whole_mol_cog\fR, \fB part_res_com\fR, \fB part_res_cog\fR, \fB part_mol_com\fR, \fB part_mol_cog\fR, \fB dyn_res_com\fR, \fB dyn_res_cog\fR, \fB dyn_mol_com\fR or \fB dyn_mol_cog\fR
-
-.BI "\-seltype" " enum" " atom"
- Default analysis positions: \fB atom\fR, \fB res_com\fR, \fB res_cog\fR, \fB mol_com\fR, \fB mol_cog\fR, \fB whole_res_com\fR, \fB whole_res_cog\fR, \fB whole_mol_com\fR, \fB whole_mol_cog\fR, \fB part_res_com\fR, \fB part_res_cog\fR, \fB part_mol_com\fR, \fB part_mol_cog\fR, \fB dyn_res_com\fR, \fB dyn_res_cog\fR, \fB dyn_mol_com\fR or \fB dyn_mol_cog\fR
-
-.BI "\-[no]dump" "no "
- Do not print the frame time (\-om, \-oi) or the index size (\-oi)
-
-.BI "\-[no]norm" "no "
- Normalize by total number of positions with \-os
-
-.BI "\-[no]cfnorm" "no "
- Normalize by covered fraction with \-os
-
-.BI "\-resnr" " enum" " number"
- Residue number output type: \fB number\fR or \fB index\fR
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_sgangle 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_sgangle - computes the angle and distance between two groups
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_sgangle\fP
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-s" " topol.tpr "
-.BI "\-oa" " sg_angle.xvg "
-.BI "\-od" " sg_dist.xvg "
-.BI "\-od1" " sg_dist1.xvg "
-.BI "\-od2" " sg_dist2.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]one" ""
-.BI "\-[no]z" ""
-.SH DESCRIPTION
-\&Compute the angle and distance between two groups.
-\&The groups are defined by a number of atoms given in an index file and
-\&may be two or three atoms in size.
-\&If \fB \-one\fR is set, only one group should be specified in the index
-\&file and the angle between this group at time 0 and t will be computed.
-\&The angles calculated depend on the order in which the atoms are
-\&given. Giving, for instance, 5 6 will rotate the vector 5\-6 with
-\&180 degrees compared to giving 6 5.
-
-If three atoms are given,
-\&the normal on the plane spanned by those three atoms will be
-\&calculated, using the formula P1P2 x P1P3.
-\&The cos of the angle is calculated, using the inproduct of the two
-\&normalized vectors.
-
-
-\&Here is what some of the file options do:
-
-\&\fB \-oa\fR: Angle between the two groups specified in the index file. If a group contains three atoms the normal to the plane defined by those three atoms will be used. If a group contains two atoms, the vector defined by those two atoms will be used.
-
-\&\fB \-od\fR: Distance between two groups. Distance is taken from the center of one group to the center of the other group.
-
-\&\fB \-od1\fR: If one plane and one vector is given, the distances for each of the atoms from the center of the plane is given separately.
-
-\&\fB \-od2\fR: For two planes this option has no meaning.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input
- Index file
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-oa" " sg_angle.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-od" " sg_dist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-od1" " sg_dist1.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-od2" " sg_dist2.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]one" "no "
- Only one group compute angle between vector at time zero and time t
-
-.BI "\-[no]z" "no "
- Use the \fI z\fR\-axis as reference
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_sham 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_sham - read/write xmgr and xvgr data sets
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_sham\fP
-.BI "\-f" " graph.xvg "
-.BI "\-ge" " gibbs.xvg "
-.BI "\-ene" " esham.xvg "
-.BI "\-dist" " ener.xvg "
-.BI "\-histo" " edist.xvg "
-.BI "\-bin" " bindex.ndx "
-.BI "\-lp" " prob.xpm "
-.BI "\-ls" " gibbs.xpm "
-.BI "\-lsh" " enthalpy.xpm "
-.BI "\-lss" " entropy.xpm "
-.BI "\-map" " map.xpm "
-.BI "\-ls3" " gibbs3.pdb "
-.BI "\-mdata" " mapdata.xvg "
-.BI "\-g" " shamlog.log "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]time" ""
-.BI "\-b" " real "
-.BI "\-e" " real "
-.BI "\-ttol" " real "
-.BI "\-n" " int "
-.BI "\-[no]d" ""
-.BI "\-bw" " real "
-.BI "\-[no]sham" ""
-.BI "\-tsham" " real "
-.BI "\-pmin" " real "
-.BI "\-dim" " vector "
-.BI "\-ngrid" " vector "
-.BI "\-xmin" " vector "
-.BI "\-xmax" " vector "
-.BI "\-pmax" " real "
-.BI "\-gmax" " real "
-.BI "\-emin" " real "
-.BI "\-emax" " real "
-.BI "\-nlevels" " int "
-.BI "\-mname" " string "
-.SH DESCRIPTION
-\&\fB g_sham\fR makes multi\-dimensional free\-energy, enthalpy and entropy plots.
-\&\fB g_sham\fR reads one or more \fB .xvg\fR files and analyzes data sets.
-\&The basic purpose of \fB g_sham\fR is to plot Gibbs free energy landscapes
-\&(option \fB \-ls\fR)
-\&by Bolzmann inverting multi\-dimensional histograms (option \fB \-lp\fR),
-\&but it can also
-\&make enthalpy (option \fB \-lsh\fR) and entropy (option \fB \-lss\fR)
-\&plots. The histograms can be made for any quantities the user supplies.
-\&A line in the input file may start with a time
-\&(see option \fB \-time\fR) and any number of \fI y\fR\-values may follow.
-\&Multiple sets can also be
-\&read when they are separated by & (option \fB \-n\fR),
-\&in this case only one \fI y\fR\-value is read from each line.
-\&All lines starting with and @ are skipped.
-\&
-
-
-\&Option \fB \-ge\fR can be used to supply a file with free energies
-\&when the ensemble is not a Boltzmann ensemble, but needs to be biased
-\&by this free energy. One free energy value is required for each
-\&(multi\-dimensional) data point in the \fB \-f\fR input.
-\&
-
-
-\&Option \fB \-ene\fR can be used to supply a file with energies.
-\&These energies are used as a weighting function in the single
-\&histogram analysis method by Kumar et al. When temperatures
-\&are supplied (as a second column in the file), an experimental
-\&weighting scheme is applied. In addition the vales
-\&are used for making enthalpy and entropy plots.
-\&
-
-
-\&With option \fB \-dim\fR, dimensions can be gives for distances.
-\&When a distance is 2\- or 3\-dimensional, the circumference or surface
-\&sampled by two particles increases with increasing distance.
-\&Depending on what one would like to show, one can choose to correct
-\&the histogram and free\-energy for this volume effect.
-\&The probability is normalized by r and r2 for dimensions of 2 and 3,
-\&respectively.
-\&A value of \-1 is used to indicate an angle in degrees between two
-\&vectors: a sin(angle) normalization will be applied.
-\&\fB Note\fR that for angles between vectors the inner\-product or cosine
-\&is the natural quantity to use, as it will produce bins of the same
-\&volume.
-.SH FILES
-.BI "\-f" " graph.xvg"
-.B Input
- xvgr/xmgr file
-
-.BI "\-ge" " gibbs.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-ene" " esham.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-dist" " ener.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-histo" " edist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bin" " bindex.ndx"
-.B Output, Opt.
- Index file
-
-.BI "\-lp" " prob.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-ls" " gibbs.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-lsh" " enthalpy.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-lss" " entropy.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-map" " map.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-ls3" " gibbs3.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-mdata" " mapdata.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-g" " shamlog.log"
-.B Output, Opt.
- Log file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]time" "yes "
- Expect a time in the input
-
-.BI "\-b" " real" " \-1 "
- First time to read from set
-
-.BI "\-e" " real" " \-1 "
- Last time to read from set
-
-.BI "\-ttol" " real" " 0 "
- Tolerance on time in appropriate units (usually ps)
-
-.BI "\-n" " int" " 1"
- Read sets separated by &
-
-.BI "\-[no]d" "no "
- Use the derivative
-
-.BI "\-bw" " real" " 0.1 "
- Binwidth for the distribution
-
-.BI "\-[no]sham" "yes "
- Turn off energy weighting even if energies are given
-
-.BI "\-tsham" " real" " 298.15"
- Temperature for single histogram analysis
-
-.BI "\-pmin" " real" " 0 "
- Minimum probability. Anything lower than this will be set to zero
-
-.BI "\-dim" " vector" " 1 1 1"
- Dimensions for distances, used for volume correction (max 3 values, dimensions 3 will get the same value as the last)
-
-.BI "\-ngrid" " vector" " 32 32 32"
- Number of bins for energy landscapes (max 3 values, dimensions 3 will get the same value as the last)
-
-.BI "\-xmin" " vector" " 0 0 0"
- Minimum for the axes in energy landscape (see above for 3 dimensions)
-
-.BI "\-xmax" " vector" " 1 1 1"
- Maximum for the axes in energy landscape (see above for 3 dimensions)
-
-.BI "\-pmax" " real" " 0 "
- Maximum probability in output, default is calculate
-
-.BI "\-gmax" " real" " 0 "
- Maximum free energy in output, default is calculate
-
-.BI "\-emin" " real" " 0 "
- Minimum enthalpy in output, default is calculate
-
-.BI "\-emax" " real" " 0 "
- Maximum enthalpy in output, default is calculate
-
-.BI "\-nlevels" " int" " 25"
- Number of levels for energy landscape
-
-.BI "\-mname" " string" " "
- Legend label for the custom landscape
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_sigeps 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_sigeps - convert c6/12 or c6/cn combinations to and from sigma/epsilon
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_sigeps\fP
-.BI "\-o" " potje.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-c6" " real "
-.BI "\-cn" " real "
-.BI "\-pow" " int "
-.BI "\-sig" " real "
-.BI "\-eps" " real "
-.BI "\-A" " real "
-.BI "\-B" " real "
-.BI "\-C" " real "
-.BI "\-qi" " real "
-.BI "\-qj" " real "
-.BI "\-sigfac" " real "
-.SH DESCRIPTION
-\&\fB g_sigeps\fR is a simple utility that converts C6/C12 or C6/Cn combinations
-\&to sigma and epsilon, or vice versa. It can also plot the potential
-\&in file. In addition, it makes an approximation of a Buckingham potential
-\&to a Lennard\-Jones potential.
-.SH FILES
-.BI "\-o" " potje.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-c6" " real" " 0.001 "
- c6
-
-.BI "\-cn" " real" " 1e\-06 "
- constant for repulsion
-
-.BI "\-pow" " int" " 12"
- power of the repulsion term
-
-.BI "\-sig" " real" " 0.3 "
- sig
-
-.BI "\-eps" " real" " 1 "
- eps
-
-.BI "\-A" " real" " 100000"
- Buckingham A
-
-.BI "\-B" " real" " 32 "
- Buckingham B
-
-.BI "\-C" " real" " 0.001 "
- Buckingham C
-
-.BI "\-qi" " real" " 0 "
- qi
-
-.BI "\-qj" " real" " 0 "
- qj
-
-.BI "\-sigfac" " real" " 0.7 "
- Factor in front of sigma for starting the plot
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_sorient 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_sorient - analyzes solvent orientation around solutes
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_sorient\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " sori.xvg "
-.BI "\-no" " snor.xvg "
-.BI "\-ro" " sord.xvg "
-.BI "\-co" " scum.xvg "
-.BI "\-rc" " scount.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]com" ""
-.BI "\-[no]v23" ""
-.BI "\-rmin" " real "
-.BI "\-rmax" " real "
-.BI "\-cbin" " real "
-.BI "\-rbin" " real "
-.BI "\-[no]pbc" ""
-.SH DESCRIPTION
-\&\fB g_sorient\fR analyzes solvent orientation around solutes.
-\&It calculates two angles between the vector from one or more
-\&reference positions to the first atom of each solvent molecule:
-
-
-\&theta1: the angle with the vector from the first atom of the solvent
-\&molecule to the midpoint between atoms 2 and 3.
-
-\&theta2: the angle with the normal of the solvent plane, defined by the
-\&same three atoms, or, when the option \fB \-v23\fR is set,
-\&the angle with the vector between atoms 2 and 3.
-
-
-\&The reference can be a set of atoms or
-\&the center of mass of a set of atoms. The group of solvent atoms should
-\&consist of 3 atoms per solvent molecule.
-\&Only solvent molecules between \fB \-rmin\fR and \fB \-rmax\fR are
-\&considered for \fB \-o\fR and \fB \-no\fR each frame.
-
-
-\&\fB \-o\fR: distribtion of cos(theta1) for rmin=r=rmax.
-
-
-\&\fB \-no\fR: distribution of cos(theta2) for rmin=r=rmax.
-
-
-\&\fB \-ro\fR: cos(theta1) and 3cos2(theta2)\-1 as a function of the
-\&distance.
-
-
-\&\fB \-co\fR: the sum over all solvent molecules within distance r
-\&of cos(theta1) and 3cos2(theta2)\-1 as a function of r.
-
-
-\&\fB \-rc\fR: the distribution of the solvent molecules as a function of r
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " sori.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-no" " snor.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-ro" " sord.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-co" " scum.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-rc" " scount.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]com" "no "
- Use the center of mass as the reference postion
-
-.BI "\-[no]v23" "no "
- Use the vector between atoms 2 and 3
-
-.BI "\-rmin" " real" " 0 "
- Minimum distance (nm)
-
-.BI "\-rmax" " real" " 0.5 "
- Maximum distance (nm)
-
-.BI "\-cbin" " real" " 0.02 "
- Binwidth for the cosine
-
-.BI "\-rbin" " real" " 0.02 "
- Binwidth for r (nm)
-
-.BI "\-[no]pbc" "no "
- Check PBC for the center of mass calculation. Only necessary when your reference group consists of several molecules.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_spatial 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_spatial - calculates the spatial distribution function
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_spatial\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-[no]pbc" ""
-.BI "\-[no]div" ""
-.BI "\-ign" " int "
-.BI "\-bin" " real "
-.BI "\-nab" " int "
-.SH DESCRIPTION
-\&\fB g_spatial\fR calculates the spatial distribution function and
-\&outputs it in a form that can be read by VMD as Gaussian98 cube format.
-\&This was developed from template.c (GROMACS\-3.3).
-\&For a system of 32,000 atoms and a 50 ns trajectory, the SDF can be generated
-\&in about 30 minutes, with most of the time dedicated to the two runs through
-\&\fB trjconv\fR that are required to center everything properly.
-\&This also takes a whole bunch of space (3 copies of the \fB .xtc\fR file).
-\&Still, the pictures are pretty and very informative when the fitted selection is properly made.
-\&3\-4 atoms in a widely mobile group (like a free amino acid in solution) works
-\&well, or select the protein backbone in a stable folded structure to get the SDF
-\&of solvent and look at the time\-averaged solvation shell.
-\&It is also possible using this program to generate the SDF based on some arbitrary
-\&Cartesian coordinate. To do that, simply omit the preliminary \fB trjconv\fR steps.
-
-\&USAGE:
-
-\&1. Use \fB make_ndx\fR to create a group containing the atoms around which you want the SDF
-
-\&2. \fB trjconv \-s a.tpr \-f a.xtc \-o b.xtc \-center tric \-ur compact \-pbc none\fR
-
-\&3. \fB trjconv \-s a.tpr \-f b.xtc \-o c.xtc \-fit rot+trans\fR
-
-\&4. run \fB g_spatial\fR on the \fB .xtc\fR output of step 3.
-
-\&5. Load \fB grid.cube\fR into VMD and view as an isosurface.
-
-\&\fB Note\fR that systems such as micelles will require \fB trjconv \-pbc cluster\fR between steps 1 and 2
-
-\&WARNINGS:
-
-\&The SDF will be generated for a cube that contains all bins that have some non\-zero occupancy.
-\&However, the preparatory \fB \-fit rot+trans\fR option to \fB trjconv\fR implies that your system will be rotating
-\&and translating in space (in order that the selected group does not). Therefore the values that are
-\&returned will only be valid for some region around your central group/coordinate that has full overlap
-\&with system volume throughout the entire translated/rotated system over the course of the trajectory.
-\&It is up to the user to ensure that this is the case.
-
-\&BUGS:
-
-\&When the allocated memory is not large enough, a segmentation fault may occur. This is usually detected
-\&and the program is halted prior to the fault while displaying a warning message suggesting the use of the \fB \-nab\fR (Number of Additional Bins)
-\&option. However, the program does not detect all such events. If you encounter a segmentation fault, run it again
-\&with an increased \fB \-nab\fR value.
-
-\&RISKY OPTIONS:
-
-\&To reduce the amount of space and time required, you can output only the coords
-\&that are going to be used in the first and subsequent run through \fB trjconv\fR.
-\&However, be sure to set the \fB \-nab\fR option to a sufficiently high value since
-\&memory is allocated for cube bins based on the initial coordinates and the \fB \-nab\fR
-\&option value.
-
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-[no]pbc" "no "
- Use periodic boundary conditions for computing distances
-
-.BI "\-[no]div" "yes "
- Calculate and apply the divisor for bin occupancies based on atoms/minimal cube size. Set as TRUE for visualization and as FALSE (\fB \-nodiv\fR) to get accurate counts per frame
-
-.BI "\-ign" " int" " \-1"
- Do not display this number of outer cubes (positive values may reduce boundary speckles; \-1 ensures outer surface is visible)
-
-.BI "\-bin" " real" " 0.05 "
- Width of the bins in nm
-
-.BI "\-nab" " int" " 4"
- Number of additional bins to ensure proper memory allocation
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_spol 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_spol - analyzes solvent dipole orientation and polarization around solutes
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_spol\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " scdist.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]com" ""
-.BI "\-refat" " int "
-.BI "\-rmin" " real "
-.BI "\-rmax" " real "
-.BI "\-dip" " real "
-.BI "\-bw" " real "
-.SH DESCRIPTION
-\&\fB g_spol\fR analyzes dipoles around a solute; it is especially useful
-\&for polarizable water. A group of reference atoms, or a center
-\&of mass reference (option \fB \-com\fR) and a group of solvent
-\&atoms is required. The program splits the group of solvent atoms
-\&into molecules. For each solvent molecule the distance to the
-\&closest atom in reference group or to the COM is determined.
-\&A cumulative distribution of these distances is plotted.
-\&For each distance between \fB \-rmin\fR and \fB \-rmax\fR
-\&the inner product of the distance vector
-\&and the dipole of the solvent molecule is determined.
-\&For solvent molecules with net charge (ions), the net charge of the ion
-\&is subtracted evenly from all atoms in the selection of each ion.
-\&The average of these dipole components is printed.
-\&The same is done for the polarization, where the average dipole is
-\&subtracted from the instantaneous dipole. The magnitude of the average
-\&dipole is set with the option \fB \-dip\fR, the direction is defined
-\&by the vector from the first atom in the selected solvent group
-\&to the midpoint between the second and the third atom.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " scdist.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]com" "no "
- Use the center of mass as the reference postion
-
-.BI "\-refat" " int" " 1"
- The reference atom of the solvent molecule
-
-.BI "\-rmin" " real" " 0 "
- Maximum distance (nm)
-
-.BI "\-rmax" " real" " 0.32 "
- Maximum distance (nm)
-
-.BI "\-dip" " real" " 0 "
- The average dipole (D)
-
-.BI "\-bw" " real" " 0.01 "
- The bin width
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_tcaf 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_tcaf - calculates viscosities of liquids
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_tcaf\fP
-.BI "\-f" " traj.trr "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-ot" " transcur.xvg "
-.BI "\-oa" " tcaf_all.xvg "
-.BI "\-o" " tcaf.xvg "
-.BI "\-of" " tcaf_fit.xvg "
-.BI "\-oc" " tcaf_cub.xvg "
-.BI "\-ov" " visc_k.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]mol" ""
-.BI "\-[no]k34" ""
-.BI "\-wt" " real "
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_tcaf\fR computes tranverse current autocorrelations.
-\&These are used to estimate the shear viscosity, eta.
-\&For details see: Palmer, Phys. Rev. E 49 (1994) pp 359\-366.
-
-
-\&Transverse currents are calculated using the
-\&k\-vectors (1,0,0) and (2,0,0) each also in the \fI y\fR\- and \fI z\fR\-direction,
-\&(1,1,0) and (1,\-1,0) each also in the 2 other planes (these vectors
-\&are not independent) and (1,1,1) and the 3 other box diagonals (also
-\¬ independent). For each k\-vector the sine and cosine are used, in
-\&combination with the velocity in 2 perpendicular directions. This gives
-\&a total of 16*2*2=64 transverse currents. One autocorrelation is
-\&calculated fitted for each k\-vector, which gives 16 TCAF's. Each of
-\&these TCAF's is fitted to f(t) = exp(\-v)(cosh(Wv) + 1/W sinh(Wv)),
-\&v = \-t/(2 tau), W = sqrt(1 \- 4 tau eta/rho k2), which gives 16 values of tau
-\&and eta. The fit weights decay with time as exp(\-t/wt), and the TCAF and
-\&fit are calculated up to time 5*wt.
-\&The eta values should be fitted to 1 \- a eta(k) k2, from which
-\&one can estimate the shear viscosity at k=0.
-
-
-\&When the box is cubic, one can use the option \fB \-oc\fR, which
-\&averages the TCAF's over all k\-vectors with the same length.
-\&This results in more accurate tcaf's.
-\&Both the cubic TCAF's and fits are written to \fB \-oc\fR
-\&The cubic eta estimates are also written to \fB \-ov\fR.
-
-
-\&With option \fB \-mol\fR, the transverse current is determined of
-\&molecules instead of atoms. In this case, the index group should
-\&consist of molecule numbers instead of atom numbers.
-
-
-\&The k\-dependent viscosities in the \fB \-ov\fR file should be
-\&fitted to eta(k) = eta0 (1 \- a k2) to obtain the viscosity at
-\&infinite wavelength.
-
-
-\&\fB Note:\fR make sure you write coordinates and velocities often enough.
-\&The initial, non\-exponential, part of the autocorrelation function
-\&is very important for obtaining a good fit.
-.SH FILES
-.BI "\-f" " traj.trr"
-.B Input
- Full precision trajectory: trr trj cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-ot" " transcur.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oa" " tcaf_all.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-o" " tcaf.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-of" " tcaf_fit.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-oc" " tcaf_cub.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ov" " visc_k.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]mol" "no "
- Calculate tcaf of molecules
-
-.BI "\-[no]k34" "no "
- Also use k=(3,0,0) and k=(4,0,0)
-
-.BI "\-wt" " real" " 5 "
- Exponential decay time for the TCAF fit weights
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_traj 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_traj - plots x, v and f of selected atoms/groups (and more) from a trajectory
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_traj\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-ox" " coord.xvg "
-.BI "\-oxt" " coord.xtc "
-.BI "\-ov" " veloc.xvg "
-.BI "\-of" " force.xvg "
-.BI "\-ob" " box.xvg "
-.BI "\-ot" " temp.xvg "
-.BI "\-ekt" " ektrans.xvg "
-.BI "\-ekr" " ekrot.xvg "
-.BI "\-vd" " veldist.xvg "
-.BI "\-cv" " veloc.pdb "
-.BI "\-cf" " force.pdb "
-.BI "\-av" " all_veloc.xvg "
-.BI "\-af" " all_force.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]com" ""
-.BI "\-[no]pbc" ""
-.BI "\-[no]mol" ""
-.BI "\-[no]nojump" ""
-.BI "\-[no]x" ""
-.BI "\-[no]y" ""
-.BI "\-[no]z" ""
-.BI "\-ng" " int "
-.BI "\-[no]len" ""
-.BI "\-[no]fp" ""
-.BI "\-bin" " real "
-.BI "\-ctime" " real "
-.BI "\-scale" " real "
-.SH DESCRIPTION
-\&\fB g_traj\fR plots coordinates, velocities, forces and/or the box.
-\&With \fB \-com\fR the coordinates, velocities and forces are
-\&calculated for the center of mass of each group.
-\&When \fB \-mol\fR is set, the numbers in the index file are
-\&interpreted as molecule numbers and the same procedure as with
-\&\fB \-com\fR is used for each molecule.
-
-
-\&Option \fB \-ot\fR plots the temperature of each group,
-\&provided velocities are present in the trajectory file.
-\&No corrections are made for constrained degrees of freedom!
-\&This implies \fB \-com\fR.
-
-
-\&Options \fB \-ekt\fR and \fB \-ekr\fR plot the translational and
-\&rotational kinetic energy of each group,
-\&provided velocities are present in the trajectory file.
-\&This implies \fB \-com\fR.
-
-
-\&Options \fB \-cv\fR and \fB \-cf\fR write the average velocities
-\&and average forces as temperature factors to a \fB .pdb\fR file with
-\&the average coordinates or the coordinates at \fB \-ctime\fR.
-\&The temperature factors are scaled such that the maximum is 10.
-\&The scaling can be changed with the option \fB \-scale\fR.
-\&To get the velocities or forces of one
-\&frame set both \fB \-b\fR and \fB \-e\fR to the time of
-\&desired frame. When averaging over frames you might need to use
-\&the \fB \-nojump\fR option to obtain the correct average coordinates.
-\&If you select either of these option the average force and velocity
-\&for each atom are written to an \fB .xvg\fR file as well
-\&(specified with \fB \-av\fR or \fB \-af\fR).
-
-
-\&Option \fB \-vd\fR computes a velocity distribution, i.e. the
-\&norm of the vector is plotted. In addition in the same graph
-\&the kinetic energy distribution is given.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-ox" " coord.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-oxt" " coord.xtc"
-.B Output, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-ov" " veloc.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-of" " force.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ob" " box.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ot" " temp.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ekt" " ektrans.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ekr" " ekrot.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-vd" " veldist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-cv" " veloc.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-cf" " force.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-av" " all_veloc.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-af" " all_force.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]com" "no "
- Plot data for the com of each group
-
-.BI "\-[no]pbc" "yes "
- Make molecules whole for COM
-
-.BI "\-[no]mol" "no "
- Index contains molecule numbers iso atom numbers
-
-.BI "\-[no]nojump" "no "
- Remove jumps of atoms across the box
-
-.BI "\-[no]x" "yes "
- Plot X\-component
-
-.BI "\-[no]y" "yes "
- Plot Y\-component
-
-.BI "\-[no]z" "yes "
- Plot Z\-component
-
-.BI "\-ng" " int" " 1"
- Number of groups to consider
-
-.BI "\-[no]len" "no "
- Plot vector length
-
-.BI "\-[no]fp" "no "
- Full precision output
-
-.BI "\-bin" " real" " 1 "
- Binwidth for velocity histogram (nm/ps)
-
-.BI "\-ctime" " real" " \-1 "
- Use frame at this time for x in \fB \-cv\fR and \fB \-cf\fR instead of the average x
-
-.BI "\-scale" " real" " 0 "
- Scale factor for \fB .pdb\fR output, 0 is autoscale
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_tune_pme 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_tune_pme - time mdrun as a function of PME nodes to optimize settings
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_tune_pme\fP
-.BI "\-p" " perf.out "
-.BI "\-err" " errors.log "
-.BI "\-so" " tuned.tpr "
-.BI "\-s" " topol.tpr "
-.BI "\-o" " traj.trr "
-.BI "\-x" " traj.xtc "
-.BI "\-cpi" " state.cpt "
-.BI "\-cpo" " state.cpt "
-.BI "\-c" " confout.gro "
-.BI "\-e" " ener.edr "
-.BI "\-g" " md.log "
-.BI "\-dhdl" " dhdl.xvg "
-.BI "\-field" " field.xvg "
-.BI "\-table" " table.xvg "
-.BI "\-tablep" " tablep.xvg "
-.BI "\-tableb" " table.xvg "
-.BI "\-rerun" " rerun.xtc "
-.BI "\-tpi" " tpi.xvg "
-.BI "\-tpid" " tpidist.xvg "
-.BI "\-ei" " sam.edi "
-.BI "\-eo" " sam.edo "
-.BI "\-j" " wham.gct "
-.BI "\-jo" " bam.gct "
-.BI "\-ffout" " gct.xvg "
-.BI "\-devout" " deviatie.xvg "
-.BI "\-runav" " runaver.xvg "
-.BI "\-px" " pullx.xvg "
-.BI "\-pf" " pullf.xvg "
-.BI "\-mtx" " nm.mtx "
-.BI "\-dn" " dipole.ndx "
-.BI "\-bo" " bench.trr "
-.BI "\-bx" " bench.xtc "
-.BI "\-bcpo" " bench.cpt "
-.BI "\-bc" " bench.gro "
-.BI "\-be" " bench.edr "
-.BI "\-bg" " bench.log "
-.BI "\-beo" " bench.edo "
-.BI "\-bdhdl" " benchdhdl.xvg "
-.BI "\-bfield" " benchfld.xvg "
-.BI "\-btpi" " benchtpi.xvg "
-.BI "\-btpid" " benchtpid.xvg "
-.BI "\-bjo" " bench.gct "
-.BI "\-bffout" " benchgct.xvg "
-.BI "\-bdevout" " benchdev.xvg "
-.BI "\-brunav" " benchrnav.xvg "
-.BI "\-bpx" " benchpx.xvg "
-.BI "\-bpf" " benchpf.xvg "
-.BI "\-bmtx" " benchn.mtx "
-.BI "\-bdn" " bench.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-xvg" " enum "
-.BI "\-np" " int "
-.BI "\-npstring" " enum "
-.BI "\-nt" " int "
-.BI "\-r" " int "
-.BI "\-max" " real "
-.BI "\-min" " real "
-.BI "\-npme" " enum "
-.BI "\-fix" " int "
-.BI "\-upfac" " real "
-.BI "\-downfac" " real "
-.BI "\-ntpr" " int "
-.BI "\-four" " real "
-.BI "\-steps" " step "
-.BI "\-resetstep" " int "
-.BI "\-simsteps" " step "
-.BI "\-[no]launch" ""
-.BI "\-deffnm" " string "
-.BI "\-ddorder" " enum "
-.BI "\-[no]ddcheck" ""
-.BI "\-rdd" " real "
-.BI "\-rcon" " real "
-.BI "\-dlb" " enum "
-.BI "\-dds" " real "
-.BI "\-gcom" " int "
-.BI "\-[no]v" ""
-.BI "\-[no]compact" ""
-.BI "\-[no]seppot" ""
-.BI "\-pforce" " real "
-.BI "\-[no]reprod" ""
-.BI "\-cpt" " real "
-.BI "\-[no]cpnum" ""
-.BI "\-[no]append" ""
-.BI "\-maxh" " real "
-.BI "\-multi" " int "
-.BI "\-replex" " int "
-.BI "\-reseed" " int "
-.BI "\-[no]ionize" ""
-.SH DESCRIPTION
-\&For a given number \fB \-np\fR or \fB \-nt\fR of processors/threads, this program systematically
-\× \fB mdrun\fR with various numbers of PME\-only nodes and determines
-\&which setting is fastest. It will also test whether performance can
-\&be enhanced by shifting load from the reciprocal to the real space
-\&part of the Ewald sum.
-\&Simply pass your \fB .tpr\fR file to \fB g_tune_pme\fR together with other options
-\&for \fB mdrun\fR as needed.
-
-
-\&Which executables are used can be set in the environment variables
-\&MPIRUN and MDRUN. If these are not present, 'mpirun' and 'mdrun'
-\&will be used as defaults. Note that for certain MPI frameworks you
-\&need to provide a machine\- or hostfile. This can also be passed
-\&via the MPIRUN variable, e.g.
-
-
-\&\fB export MPIRUN="/usr/local/mpirun \-machinefile hosts"\fR
-
-
-\&Please call \fB g_tune_pme\fR with the normal options you would pass to
-\&\fB mdrun\fR and add \fB \-np\fR for the number of processors to perform the
-\&tests on, or \fB \-nt\fR for the number of threads. You can also add \fB \-r\fR
-\&to repeat each test several times to get better statistics.
-
-
-\&\fB g_tune_pme\fR can test various real space / reciprocal space workloads
-\&for you. With \fB \-ntpr\fR you control how many extra \fB .tpr\fR files will be
-\&written with enlarged cutoffs and smaller fourier grids respectively.
-\&Typically, the first test (number 0) will be with the settings from the input
-\&\fB .tpr\fR file; the last test (number \fB ntpr\fR) will have cutoffs multiplied
-\&by (and at the same time fourier grid dimensions divided by) the scaling
-\&factor \fB \-fac\fR (default 1.2). The remaining \fB .tpr\fR files will have about
-\&equally\-spaced values in between these extremes. \fB Note\fR that you can set \fB \-ntpr\fR to 1
-\&if you just want to find the optimal number of PME\-only nodes; in that case
-\&your input \fB .tpr\fR file will remain unchanged.
-
-
-\&For the benchmark runs, the default of 1000 time steps should suffice for most
-\&MD systems. The dynamic load balancing needs about 100 time steps
-\&to adapt to local load imbalances, therefore the time step counters
-\&are by default reset after 100 steps. For large systems
-\&(1M atoms) you may have to set \fB \-resetstep\fR to a higher value.
-\&From the 'DD' load imbalance entries in the md.log output file you
-\&can tell after how many steps the load is sufficiently balanced. Example call:
-
-\fB g_tune_pme \-np 64 \-s protein.tpr \-launch\fR
-
-
-\&After calling \fB mdrun\fR several times, detailed performance information
-\&is available in the output file \fB perf.out.\fR
-\&\fB Note\fR that during the benchmarks, a couple of temporary files are written
-\&(options \fB \-b\fR*), these will be automatically deleted after each test.
-
-
-\&If you want the simulation to be started automatically with the
-\&optimized parameters, use the command line option \fB \-launch\fR.
-
-
-.SH FILES
-.BI "\-p" " perf.out"
-.B Output
- Generic output file
-
-.BI "\-err" " errors.log"
-.B Output
- Log file
-
-.BI "\-so" " tuned.tpr"
-.B Output
- Run input file: tpr tpb tpa
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " traj.trr"
-.B Output
- Full precision trajectory: trr trj cpt
-
-.BI "\-x" " traj.xtc"
-.B Output, Opt.
- Compressed trajectory (portable xdr format)
-
-.BI "\-cpi" " state.cpt"
-.B Input, Opt.
- Checkpoint file
-
-.BI "\-cpo" " state.cpt"
-.B Output, Opt.
- Checkpoint file
-
-.BI "\-c" " confout.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-e" " ener.edr"
-.B Output
- Energy file
-
-.BI "\-g" " md.log"
-.B Output
- Log file
-
-.BI "\-dhdl" " dhdl.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-field" " field.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-table" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-tablep" " tablep.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-tableb" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-rerun" " rerun.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-tpi" " tpi.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-tpid" " tpidist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ei" " sam.edi"
-.B Input, Opt.
- ED sampling input
-
-.BI "\-eo" " sam.edo"
-.B Output, Opt.
- ED sampling output
-
-.BI "\-j" " wham.gct"
-.B Input, Opt.
- General coupling stuff
-
-.BI "\-jo" " bam.gct"
-.B Output, Opt.
- General coupling stuff
-
-.BI "\-ffout" " gct.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-devout" " deviatie.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-runav" " runaver.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-px" " pullx.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-pf" " pullf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-mtx" " nm.mtx"
-.B Output, Opt.
- Hessian matrix
-
-.BI "\-dn" " dipole.ndx"
-.B Output, Opt.
- Index file
-
-.BI "\-bo" " bench.trr"
-.B Output
- Full precision trajectory: trr trj cpt
-
-.BI "\-bx" " bench.xtc"
-.B Output
- Compressed trajectory (portable xdr format)
-
-.BI "\-bcpo" " bench.cpt"
-.B Output
- Checkpoint file
-
-.BI "\-bc" " bench.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-be" " bench.edr"
-.B Output
- Energy file
-
-.BI "\-bg" " bench.log"
-.B Output
- Log file
-
-.BI "\-beo" " bench.edo"
-.B Output, Opt.
- ED sampling output
-
-.BI "\-bdhdl" " benchdhdl.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bfield" " benchfld.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-btpi" " benchtpi.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-btpid" " benchtpid.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bjo" " bench.gct"
-.B Output, Opt.
- General coupling stuff
-
-.BI "\-bffout" " benchgct.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bdevout" " benchdev.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-brunav" " benchrnav.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bpx" " benchpx.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bpf" " benchpf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bmtx" " benchn.mtx"
-.B Output, Opt.
- Hessian matrix
-
-.BI "\-bdn" " bench.ndx"
-.B Output, Opt.
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-np" " int" " 1"
- Number of nodes to run the tests on (must be 2 for separate PME nodes)
-
-.BI "\-npstring" " enum" " \-np"
- Specify the number of processors to \fB $MPIRUN\fR using this string: \fB \-np\fR, \fB \-n\fR or \fB none\fR
-
-.BI "\-nt" " int" " 1"
- Number of threads to run the tests on (turns MPI & mpirun off)
-
-.BI "\-r" " int" " 2"
- Repeat each test this often
-
-.BI "\-max" " real" " 0.5 "
- Max fraction of PME nodes to test with
-
-.BI "\-min" " real" " 0.25 "
- Min fraction of PME nodes to test with
-
-.BI "\-npme" " enum" " auto"
- Benchmark all possible values for \fB \-npme\fR or just the subset that is expected to perform well: \fB auto\fR, \fB all\fR or \fB subset\fR
-
-.BI "\-fix" " int" " \-2"
- If = \-1, do not vary the number of PME\-only nodes, instead use this fixed value and only vary rcoulomb and the PME grid spacing.
-
-.BI "\-upfac" " real" " 1.2 "
- Upper limit for rcoulomb scaling factor (Note that rcoulomb upscaling results in fourier grid downscaling)
-
-.BI "\-downfac" " real" " 1 "
- Lower limit for rcoulomb scaling factor
-
-.BI "\-ntpr" " int" " 0"
- Number of \fB .tpr\fR files to benchmark. Create this many files with scaling factors ranging from 1.0 to fac. If 1, automatically choose the number of \fB .tpr\fR files to test
-
-.BI "\-four" " real" " 0 "
- Use this fourierspacing value instead of the grid found in the \fB .tpr\fR input file. (Spacing applies to a scaling factor of 1.0 if multiple \fB .tpr\fR files are written)
-
-.BI "\-steps" " step" " 1000"
- Take timings for this many steps in the benchmark runs
-
-.BI "\-resetstep" " int" " 100"
- Let dlb equilibrate this many steps before timings are taken (reset cycle counters after this many steps)
-
-.BI "\-simsteps" " step" " \-1"
- If non\-negative, perform this many steps in the real run (overwrites nsteps from \fB .tpr\fR, add \fB .cpt\fR steps)
-
-.BI "\-[no]launch" "no "
- Lauch the real simulation after optimization
-
-.BI "\-deffnm" " string" " "
- Set the default filename for all file options at launch time
-
-.BI "\-ddorder" " enum" " interleave"
- DD node order: \fB interleave\fR, \fB pp_pme\fR or \fB cartesian\fR
-
-.BI "\-[no]ddcheck" "yes "
- Check for all bonded interactions with DD
-
-.BI "\-rdd" " real" " 0 "
- The maximum distance for bonded interactions with DD (nm), 0 is determine from initial coordinates
-
-.BI "\-rcon" " real" " 0 "
- Maximum distance for P\-LINCS (nm), 0 is estimate
-
-.BI "\-dlb" " enum" " auto"
- Dynamic load balancing (with DD): \fB auto\fR, \fB no\fR or \fB yes\fR
-
-.BI "\-dds" " real" " 0.8 "
- Minimum allowed dlb scaling of the DD cell size
-
-.BI "\-gcom" " int" " \-1"
- Global communication frequency
-
-.BI "\-[no]v" "no "
- Be loud and noisy
-
-.BI "\-[no]compact" "yes "
- Write a compact log file
-
-.BI "\-[no]seppot" "no "
- Write separate V and dVdl terms for each interaction type and node to the log file(s)
-
-.BI "\-pforce" " real" " \-1 "
- Print all forces larger than this (kJ/mol nm)
-
-.BI "\-[no]reprod" "no "
- Try to avoid optimizations that affect binary reproducibility
-
-.BI "\-cpt" " real" " 15 "
- Checkpoint interval (minutes)
-
-.BI "\-[no]cpnum" "no "
- Keep and number checkpoint files
-
-.BI "\-[no]append" "yes "
- Append to previous output files when continuing from checkpoint instead of adding the simulation part number to all file names (for launch only)
-
-.BI "\-maxh" " real" " \-1 "
- Terminate after 0.99 times this time (hours)
-
-.BI "\-multi" " int" " 0"
- Do multiple simulations in parallel
-
-.BI "\-replex" " int" " 0"
- Attempt replica exchange every steps
-
-.BI "\-reseed" " int" " \-1"
- Seed for replica exchange, \-1 is generate a seed
-
-.BI "\-[no]ionize" "no "
- Do a simulation including the effect of an X\-ray bombardment on your system
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_vanhove 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_vanhove - calculates Van Hove displacement functions
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_vanhove\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-om" " vanhove.xpm "
-.BI "\-or" " vanhove_r.xvg "
-.BI "\-ot" " vanhove_t.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-sqrt" " real "
-.BI "\-fm" " int "
-.BI "\-rmax" " real "
-.BI "\-rbin" " real "
-.BI "\-mmax" " real "
-.BI "\-nlevels" " int "
-.BI "\-nr" " int "
-.BI "\-fr" " int "
-.BI "\-rt" " real "
-.BI "\-ft" " int "
-.SH DESCRIPTION
-\&\fB g_vanhove\fR computes the Van Hove correlation function.
-\&The Van Hove G(r,t) is the probability that a particle that is at r0
-\&at time zero can be found at position r0+r at time t.
-\&\fB g_vanhove\fR determines G not for a vector r, but for the length of r.
-\&Thus it gives the probability that a particle moves a distance of r
-\&in time t.
-\&Jumps across the periodic boundaries are removed.
-\&Corrections are made for scaling due to isotropic
-\&or anisotropic pressure coupling.
-\&
-
-
-\&With option \fB \-om\fR the whole matrix can be written as a function
-\&of t and r or as a function of sqrt(t) and r (option \fB \-sqrt\fR).
-\&
-
-
-\&With option \fB \-or\fR the Van Hove function is plotted for one
-\&or more values of t. Option \fB \-nr\fR sets the number of times,
-\&option \fB \-fr\fR the number spacing between the times.
-\&The binwidth is set with option \fB \-rbin\fR. The number of bins
-\&is determined automatically.
-\&
-
-
-\&With option \fB \-ot\fR the integral up to a certain distance
-\&(option \fB \-rt\fR) is plotted as a function of time.
-\&
-
-
-\&For all frames that are read the coordinates of the selected particles
-\&are stored in memory. Therefore the program may use a lot of memory.
-\&For options \fB \-om\fR and \fB \-ot\fR the program may be slow.
-\&This is because the calculation scales as the number of frames times
-\&\fB \-fm\fR or \fB \-ft\fR.
-\&Note that with the \fB \-dt\fR option the memory usage and calculation
-\&time can be reduced.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-om" " vanhove.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.BI "\-or" " vanhove_r.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ot" " vanhove_t.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-sqrt" " real" " 0 "
- Use sqrt(t) on the matrix axis which binspacing in sqrt(ps)
-
-.BI "\-fm" " int" " 0"
- Number of frames in the matrix, 0 is plot all
-
-.BI "\-rmax" " real" " 2 "
- Maximum r in the matrix (nm)
-
-.BI "\-rbin" " real" " 0.01 "
- Binwidth in the matrix and for \fB \-or\fR (nm)
-
-.BI "\-mmax" " real" " 0 "
- Maximum density in the matrix, 0 is calculate (1/nm)
-
-.BI "\-nlevels" " int" " 81"
- Number of levels in the matrix
-
-.BI "\-nr" " int" " 1"
- Number of curves for the \fB \-or\fR output
-
-.BI "\-fr" " int" " 0"
- Frame spacing for the \fB \-or\fR output
-
-.BI "\-rt" " real" " 0 "
- Integration limit for the \fB \-ot\fR output (nm)
-
-.BI "\-ft" " int" " 0"
- Number of frames in the \fB \-ot\fR output, 0 is plot all
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_velacc 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_velacc - calculates velocity autocorrelation functions
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_velacc\fP
-.BI "\-f" " traj.trr "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " vac.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-[no]m" ""
-.BI "\-[no]mol" ""
-.BI "\-acflen" " int "
-.BI "\-[no]normalize" ""
-.BI "\-P" " enum "
-.BI "\-fitfn" " enum "
-.BI "\-ncskip" " int "
-.BI "\-beginfit" " real "
-.BI "\-endfit" " real "
-.SH DESCRIPTION
-\&\fB g_velacc\fR computes the velocity autocorrelation function.
-\&When the \fB \-m\fR option is used, the momentum autocorrelation
-\&function is calculated.
-
-
-\&With option \fB \-mol\fR the velocity autocorrelation function of
-\&molecules is calculated. In this case the index group should consist
-\&of molecule numbers instead of atom numbers.
-.SH FILES
-.BI "\-f" " traj.trr"
-.B Input
- Full precision trajectory: trr trj cpt
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " vac.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]m" "no "
- Calculate the momentum autocorrelation function
-
-.BI "\-[no]mol" "no "
- Calculate the velocity acf of molecules
-
-.BI "\-acflen" " int" " \-1"
- Length of the ACF, default is half the number of frames
-
-.BI "\-[no]normalize" "yes "
- Normalize ACF
-
-.BI "\-P" " enum" " 0"
- Order of Legendre polynomial for ACF (0 indicates none): \fB 0\fR, \fB 1\fR, \fB 2\fR or \fB 3\fR
-
-.BI "\-fitfn" " enum" " none"
- Fit function: \fB none\fR, \fB exp\fR, \fB aexp\fR, \fB exp_exp\fR, \fB vac\fR, \fB exp5\fR, \fB exp7\fR, \fB exp9\fR or \fB erffit\fR
-
-.BI "\-ncskip" " int" " 0"
- Skip N points in the output file of correlation functions
-
-.BI "\-beginfit" " real" " 0 "
- Time where to begin the exponential fit of the correlation function
-
-.BI "\-endfit" " real" " \-1 "
- Time where to end the exponential fit of the correlation function, \-1 is until the end
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_wham 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_wham - weighted histogram analysis after umbrella sampling
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_wham\fP
-.BI "\-ix" " pullx\-files.dat "
-.BI "\-if" " pullf\-files.dat "
-.BI "\-it" " tpr\-files.dat "
-.BI "\-ip" " pdo\-files.dat "
-.BI "\-o" " profile.xvg "
-.BI "\-hist" " histo.xvg "
-.BI "\-oiact" " iact.xvg "
-.BI "\-iiact" " iact\-in.dat "
-.BI "\-bsres" " bsResult.xvg "
-.BI "\-bsprof" " bsProfs.xvg "
-.BI "\-tab" " umb\-pot.dat "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-xvg" " enum "
-.BI "\-min" " real "
-.BI "\-max" " real "
-.BI "\-[no]auto" ""
-.BI "\-bins" " int "
-.BI "\-temp" " real "
-.BI "\-tol" " real "
-.BI "\-[no]v" ""
-.BI "\-b" " real "
-.BI "\-e" " real "
-.BI "\-dt" " real "
-.BI "\-[no]histonly" ""
-.BI "\-[no]boundsonly" ""
-.BI "\-[no]log" ""
-.BI "\-unit" " enum "
-.BI "\-zprof0" " real "
-.BI "\-[no]cycl" ""
-.BI "\-[no]sym" ""
-.BI "\-[no]ac" ""
-.BI "\-acsig" " real "
-.BI "\-ac\-trestart" " real "
-.BI "\-nBootstrap" " int "
-.BI "\-bs\-method" " enum "
-.BI "\-bs\-tau" " real "
-.BI "\-bs\-seed" " int "
-.BI "\-histbs\-block" " int "
-.BI "\-[no]vbs" ""
-.SH DESCRIPTION
-\&This is an analysis program that implements the Weighted
-\&Histogram Analysis Method (WHAM). It is intended to analyze
-\&output files generated by umbrella sampling simulations to
-\&compute a potential of mean force (PMF).
-
-
-\&At present, three input modes are supported.
-
-\&\fB *\fR With option \fB \-it\fR, the user provides a file which contains the
-\& file names of the umbrella simulation run\-input files (\fB .tpr\fR files),
-\& AND, with option \fB \-ix\fR, a file which contains file names of
-\& the pullx \fB mdrun\fR output files. The \fB .tpr\fR and pullx files must
-\& be in corresponding order, i.e. the first \fB .tpr\fR created the
-\& first pullx, etc.
-
-\&\fB *\fR Same as the previous input mode, except that the the user
-\& provides the pull force output file names (\fB pullf.xvg\fR) with option \fB \-if\fR.
-\& From the pull force the position in the umbrella potential is
-\& computed. This does not work with tabulated umbrella potentials.
-\fB *\fR With option \fB \-ip\fR, the user provides file names of (gzipped) \fB .pdo\fR files, i.e.
-\& the GROMACS 3.3 umbrella output files. If you have some unusual reaction coordinate you may also generate your own \fB .pdo\fR files and
-\& feed them with the \fB \-ip\fR option into to \fB g_wham\fR. The \fB .pdo\fR file header
-\& must be similar to the following:
-
-
-\&\fB UMBRELLA 3.0
-
-\& Component selection: 0 0 1
-
-\& nSkip 1
-
-\& Ref. Group 'TestAtom'
-
-\& Nr. of pull groups 2
-
-\& Group 1 'GR1' Umb. Pos. 5.0 Umb. Cons. 1000.0
-
-\& Group 2 'GR2' Umb. Pos. 2.0 Umb. Cons. 500.0
-
-\&\fR
-
-
-\&The number of pull groups, umbrella positions, force constants, and names
-\&may (of course) differ. Following the header, a time column and
-\&a data column for each pull group follows (i.e. the displacement
-\&with respect to the umbrella center). Up to four pull groups are possible
-\&per \fB .pdo\fR file at present.
-
-
-\&By default, the output files are
-
-\& \fB \-o\fR PMF output file
-
-\& \fB \-hist\fR Histograms output file
-
-\&Always check whether the histograms sufficiently overlap.
-
-
-\&The umbrella potential is assumed to be harmonic and the force constants are
-\&read from the \fB .tpr\fR or \fB .pdo\fR files. If a non\-harmonic umbrella force was applied
-\&a tabulated potential can be provided with \fB \-tab\fR.
-
-
-\&WHAM OPTIONS
-\-\-\-\-\-\-\-\-\-\-\-\-
-
-\& \fB \-bins\fR Number of bins used in analysis
-
-\& \fB \-temp\fR Temperature in the simulations
-
-\& \fB \-tol\fR Stop iteration if profile (probability) changed less than tolerance
-
-\& \fB \-auto\fR Automatic determination of boundaries
-
-\& \fB \-min,\-max\fR Boundaries of the profile
-
-\&The data points that are used to compute the profile
-\&can be restricted with options \fB \-b\fR, \fB \-e\fR, and \fB \-dt\fR.
-\&Adjust \fB \-b\fR to ensure sufficient equilibration in each
-\&umbrella window.
-
-
-\&With \fB \-log\fR (default) the profile is written in energy units, otherwise
-\&(with \fB \-nolog\fR) as probability. The unit can be specified with \fB \-unit\fR.
-\&With energy output, the energy in the first bin is defined to be zero.
-\&If you want the free energy at a different
-\&position to be zero, set \fB \-zprof0\fR (useful with bootstrapping, see below).
-
-
-\&For cyclic or periodic reaction coordinates (dihedral angle, channel PMF
-\&without osmotic gradient), the option \fB \-cycl\fR is useful. \fB g_wham\fR will make use of the
-\&periodicity of the system and generate a periodic PMF. The first and the last bin of the
-\&reaction coordinate will assumed be be neighbors.
-
-
-\&Option \fB \-sym\fR symmetrizes the profile around z=0 before output,
-\&which may be useful for, e.g. membranes.
-
-
-\&AUTOCORRELATIONS
-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-
-
-\&With \fB \-ac\fR, \fB g_wham\fR estimates the integrated autocorrelation
-\&time (IACT) tau for each umbrella window and weights the respective
-\&window with 1/[1+2*tau/dt]. The IACTs are written
-\&to the file defined with \fB \-oiact\fR. In verbose mode, all
-\&autocorrelation functions (ACFs) are written to \fB hist_autocorr.xvg\fR.
-\&Because the IACTs can be severely underestimated in case of limited
-\&sampling, option \fB \-acsig\fR allows to smooth the IACTs along the
-\&reaction coordinate with a Gaussian (sigma provided with \fB \-acsig\fR,
-\&see output in \fB iact.xvg\fR). Note that the IACTs are estimated by simple
-\&integration of the ACFs while the ACFs are larger 0.05.
-\&If you prefer to compute the IACTs by a more sophisticated (but possibly
-\&less robust) method such as fitting to a double exponential, you can
-\&compute the IACTs with \fB g_analyze\fR and provide them to \fB g_wham\fR with the file
-\&\fB iact\-in.dat\fR (option \fB \-iiact\fR), which should contain one line per
-\&input file (\fB .pdo\fR or pullx/f file) and one column per pull group in the respective file.
-
-
-\&ERROR ANALYSIS
-\-\-\-\-\-\-\-\-\-\-\-\-\-\-
-
-\&Statistical errors may be estimated with bootstrap analysis. Use it with care,
-\&otherwise the statistical error may be substantially underestimated.
-\&More background and examples for the bootstrap technique can be found in
-\&Hub, de Groot and Van der Spoel, JCTC (2010) 6: 3713\-3720.
-
-\&\fB \-nBootstrap\fR defines the number of bootstraps (use, e.g., 100).
-\&Four bootstrapping methods are supported and
-\&selected with \fB \-bs\-method\fR.
-
-\& (1) \fB b\-hist\fR Default: complete histograms are considered as independent
-\&data points, and the bootstrap is carried out by assigning random weights to the
-\&histograms ("Bayesian bootstrap"). Note that each point along the reaction coordinate
-\&must be covered by multiple independent histograms (e.g. 10 histograms), otherwise the
-\&statistical error is underestimated.
-
-\& (2) \fB hist\fR Complete histograms are considered as independent data points.
-\&For each bootstrap, N histograms are randomly chosen from the N given histograms
-\&(allowing duplication, i.e. sampling with replacement).
-\&To avoid gaps without data along the reaction coordinate blocks of histograms
-\&(\fB \-histbs\-block\fR) may be defined. In that case, the given histograms are
-\÷d into blocks and only histograms within each block are mixed. Note that
-\&the histograms within each block must be representative for all possible histograms,
-\&otherwise the statistical error is underestimated.
-
-\& (3) \fB traj\fR The given histograms are used to generate new random trajectories,
-\&such that the generated data points are distributed according the given histograms
-\&and properly autocorrelated. The autocorrelation time (ACT) for each window must be
-\&known, so use \fB \-ac\fR or provide the ACT with \fB \-iiact\fR. If the ACT of all
-\&windows are identical (and known), you can also provide them with \fB \-bs\-tau\fR.
-\&Note that this method may severely underestimate the error in case of limited sampling,
-\&that is if individual histograms do not represent the complete phase space at
-\&the respective positions.
-
-\& (4) \fB traj\-gauss\fR The same as method \fB traj\fR, but the trajectories are
-\¬ bootstrapped from the umbrella histograms but from Gaussians with the average
-\&and width of the umbrella histograms. That method yields similar error estimates
-\&like method \fB traj\fR.
-
-Bootstrapping output:
-
-\& \fB \-bsres\fR Average profile and standard deviations
-
-\& \fB \-bsprof\fR All bootstrapping profiles
-
-\&With \fB \-vbs\fR (verbose bootstrapping), the histograms of each bootstrap are written,
-\&and, with bootstrap method \fB traj\fR, the cumulative distribution functions of
-\&the histograms.
-.SH FILES
-.BI "\-ix" " pullx\-files.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-if" " pullf\-files.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-it" " tpr\-files.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-ip" " pdo\-files.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-o" " profile.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-hist" " histo.xvg"
-.B Output
- xvgr/xmgr file
-
-.BI "\-oiact" " iact.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-iiact" " iact\-in.dat"
-.B Input, Opt.
- Generic data file
-
-.BI "\-bsres" " bsResult.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-bsprof" " bsProfs.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-tab" " umb\-pot.dat"
-.B Input, Opt.
- Generic data file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-min" " real" " 0 "
- Minimum coordinate in profile
-
-.BI "\-max" " real" " 0 "
- Maximum coordinate in profile
-
-.BI "\-[no]auto" "yes "
- Determine min and max automatically
-
-.BI "\-bins" " int" " 200"
- Number of bins in profile
-
-.BI "\-temp" " real" " 298 "
- Temperature
-
-.BI "\-tol" " real" " 1e\-06 "
- Tolerance
-
-.BI "\-[no]v" "no "
- Verbose mode
-
-.BI "\-b" " real" " 50 "
- First time to analyse (ps)
-
-.BI "\-e" " real" " 1e+20 "
- Last time to analyse (ps)
-
-.BI "\-dt" " real" " 0 "
- Analyse only every dt ps
-
-.BI "\-[no]histonly" "no "
- Write histograms and exit
-
-.BI "\-[no]boundsonly" "no "
- Determine min and max and exit (with \fB \-auto\fR)
-
-.BI "\-[no]log" "yes "
- Calculate the log of the profile before printing
-
-.BI "\-unit" " enum" " kJ"
- Energy unit in case of log output: \fB kJ\fR, \fB kCal\fR or \fB kT\fR
-
-.BI "\-zprof0" " real" " 0 "
- Define profile to 0.0 at this position (with \fB \-log\fR)
-
-.BI "\-[no]cycl" "no "
- Create cyclic/periodic profile. Assumes min and max are the same point.
-
-.BI "\-[no]sym" "no "
- Symmetrize profile around z=0
-
-.BI "\-[no]ac" "no "
- Calculate integrated autocorrelation times and use in wham
-
-.BI "\-acsig" " real" " 0 "
- Smooth autocorrelation times along reaction coordinate with Gaussian of this sigma
-
-.BI "\-ac\-trestart" " real" " 1 "
- When computing autocorrelation functions, restart computing every .. (ps)
-
-.BI "\-nBootstrap" " int" " 0"
- nr of bootstraps to estimate statistical uncertainty (e.g., 200)
-
-.BI "\-bs\-method" " enum" " b\-hist"
- Bootstrap method: \fB b\-hist\fR, \fB hist\fR, \fB traj\fR or \fB traj\-gauss\fR
-
-.BI "\-bs\-tau" " real" " 0 "
- Autocorrelation time (ACT) assumed for all histograms. Use option \fB \-ac\fR if ACT is unknown.
-
-.BI "\-bs\-seed" " int" " \-1"
- Seed for bootstrapping. (\-1 = use time)
-
-.BI "\-histbs\-block" " int" " 8"
- When mixing histograms only mix within blocks of \fB \-histbs\-block\fR.
-
-.BI "\-[no]vbs" "no "
- Verbose bootstrapping. Print the CDFs and a histogram file for each bootstrap.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_wheel 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_wheel - plots helical wheels
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_wheel\fP
-.BI "\-f" " nnnice.dat "
-.BI "\-o" " plot.eps "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-r0" " int "
-.BI "\-rot0" " real "
-.BI "\-T" " string "
-.BI "\-[no]nn" ""
-.SH DESCRIPTION
-\&\fB g_wheel\fR plots a helical wheel representation of your sequence.
-\&The input sequence is in the \fB .dat\fR file where the first line contains
-\&the number of residues and each consecutive line contains a residue name.
-.SH FILES
-.BI "\-f" " nnnice.dat"
-.B Input
- Generic data file
-
-.BI "\-o" " plot.eps"
-.B Output
- Encapsulated PostScript (tm) file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-r0" " int" " 1"
- The first residue number in the sequence
-
-.BI "\-rot0" " real" " 0 "
- Rotate around an angle initially (90 degrees makes sense)
-
-.BI "\-T" " string" " "
- Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)
-
-.BI "\-[no]nn" "yes "
- Toggle numbers
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_x2top 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_x2top - generates a primitive topology from coordinates
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_x2top\fP
-.BI "\-f" " conf.gro "
-.BI "\-o" " out.top "
-.BI "\-r" " out.rtp "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-ff" " string "
-.BI "\-[no]v" ""
-.BI "\-nexcl" " int "
-.BI "\-[no]H14" ""
-.BI "\-[no]alldih" ""
-.BI "\-[no]remdih" ""
-.BI "\-[no]pairs" ""
-.BI "\-name" " string "
-.BI "\-[no]pbc" ""
-.BI "\-[no]pdbq" ""
-.BI "\-[no]param" ""
-.BI "\-[no]round" ""
-.BI "\-kb" " real "
-.BI "\-kt" " real "
-.BI "\-kp" " real "
-.SH DESCRIPTION
-\&\fB g_x2top\fR generates a primitive topology from a coordinate file.
-\&The program assumes all hydrogens are present when defining
-\&the hybridization from the atom name and the number of bonds.
-\&The program can also make an \fB .rtp\fR entry, which you can then add
-\&to the \fB .rtp\fR database.
-
-
-\&When \fB \-param\fR is set, equilibrium distances and angles
-\&and force constants will be printed in the topology for all
-\&interactions. The equilibrium distances and angles are taken
-\&from the input coordinates, the force constant are set with
-\&command line options.
-\&The force fields somewhat supported currently are:
-
-
-\&G53a5 GROMOS96 53a5 Forcefield (official distribution)
-
-
-\&oplsaa OPLS\-AA/L all\-atom force field (2001 aminoacid dihedrals)
-
-
-\&The corresponding data files can be found in the library directory
-\&with name \fB atomname2type.n2t\fR. Check Chapter 5 of the manual for more
-\&information about file formats. By default, the force field selection
-\&is interactive, but you can use the \fB \-ff\fR option to specify
-\&one of the short names above on the command line instead. In that
-\&case \fB g_x2top\fR just looks for the corresponding file.
-
-
-.SH FILES
-.BI "\-f" " conf.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-o" " out.top"
-.B Output, Opt.
- Topology file
-
-.BI "\-r" " out.rtp"
-.B Output, Opt.
- Residue Type file used by pdb2gmx
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-ff" " string" " oplsaa"
- Force field for your simulation. Type "select" for interactive selection.
-
-.BI "\-[no]v" "no "
- Generate verbose output in the top file.
-
-.BI "\-nexcl" " int" " 3"
- Number of exclusions
-
-.BI "\-[no]H14" "yes "
- Use 3rd neighbour interactions for hydrogen atoms
-
-.BI "\-[no]alldih" "no "
- Generate all proper dihedrals
-
-.BI "\-[no]remdih" "no "
- Remove dihedrals on the same bond as an improper
-
-.BI "\-[no]pairs" "yes "
- Output 1\-4 interactions (pairs) in topology file
-
-.BI "\-name" " string" " ICE"
- Name of your molecule
-
-.BI "\-[no]pbc" "yes "
- Use periodic boundary conditions.
-
-.BI "\-[no]pdbq" "no "
- Use the B\-factor supplied in a \fB .pdb\fR file for the atomic charges
-
-.BI "\-[no]param" "yes "
- Print parameters in the output
-
-.BI "\-[no]round" "yes "
- Round off measured values
-
-.BI "\-kb" " real" " 400000"
- Bonded force constant (kJ/mol/nm2)
-
-.BI "\-kt" " real" " 400 "
- Angle force constant (kJ/mol/rad2)
-
-.BI "\-kp" " real" " 5 "
- Dihedral angle force constant (kJ/mol/rad2)
-
-.SH KNOWN PROBLEMS
-\- The atom type selection is primitive. Virtually no chemical knowledge is used
-
-\- Periodic boundary conditions screw up the bonding
-
-\- No improper dihedrals are generated
-
-\- The atoms to atomtype translation table is incomplete (\fB atomname2type.n2t\fR file in the data directory). Please extend it and send the results back to the GROMACS crew.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH g_xrama 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-g_xrama - shows animated Ramachandran plots
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3g_xrama\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.SH DESCRIPTION
-\&\fB g_xrama\fR shows a Ramachandran movie, that is, it shows
-\&the Phi/Psi angles as a function of time in an X\-Window.
-
-Static Phi/Psi plots for printing can be made with \fB g_rama\fR.
-
-
-\&Some of the more common X command line options can be used:
-
-\&\fB \-bg\fR, \fB \-fg\fR change colors, \fB \-font fontname\fR, changes the font.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH genbox 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-genbox - solvates a system
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3genbox\fP
-.BI "\-cp" " protein.gro "
-.BI "\-cs" " spc216.gro "
-.BI "\-ci" " insert.gro "
-.BI "\-o" " out.gro "
-.BI "\-p" " topol.top "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-box" " vector "
-.BI "\-nmol" " int "
-.BI "\-try" " int "
-.BI "\-seed" " int "
-.BI "\-vdwd" " real "
-.BI "\-shell" " real "
-.BI "\-maxsol" " int "
-.BI "\-[no]vel" ""
-.SH DESCRIPTION
-\&\fB genbox\fR can do one of 3 things:
-
-
-\&1) Generate a box of solvent. Specify \fB \-cs\fR and \fB \-box\fR. Or specify \fB \-cs\fR and
-\&\fB \-cp\fR with a structure file with a box, but without atoms.
-
-
-\&2) Solvate a solute configuration, e.g. a protein, in a bath of solvent
-\&molecules. Specify \fB \-cp\fR (solute) and \fB \-cs\fR (solvent).
-\&The box specified in the solute coordinate file (\fB \-cp\fR) is used,
-\&unless \fB \-box\fR is set.
-\&If you want the solute to be centered in the box,
-\&the program \fB editconf\fR has sophisticated options
-\&to change the box dimensions and center the solute.
-\&Solvent molecules are removed from the box where the
-\&distance between any atom of the solute molecule(s) and any atom of
-\&the solvent molecule is less than the sum of the van der Waals radii of
-\&both atoms. A database (\fB vdwradii.dat\fR) of van der Waals radii is
-\&read by the program, and atoms not in the database are
-\&assigned a default distance \fB \-vdwd\fR.
-\&Note that this option will also influence the distances between
-\&solvent molecules if they contain atoms that are not in the database.
-\&
-
-
-\&3) Insert a number (\fB \-nmol\fR) of extra molecules (\fB \-ci\fR)
-\&at random positions.
-\&The program iterates until \fB nmol\fR molecules
-\&have been inserted in the box. To test whether an insertion is
-\&successful the same van der Waals criterium is used as for removal of
-\&solvent molecules. When no appropriately\-sized
-\&holes (holes that can hold an extra molecule) are available, the
-\&program tries for \fB \-nmol\fR * \fB \-try\fR times before giving up.
-\&Increase \fB \-try\fR if you have several small holes to fill.
-
-
-\&If you need to do more than one of the above operations, it can be
-\&best to call \fB genbox\fR separately for each operation, so that
-\&you are sure of the order in which the operations occur.
-
-
-\&The default solvent is Simple Point Charge water (SPC), with coordinates
-\&from \fB $GMXLIB/spc216.gro\fR. These coordinates can also be used
-\&for other 3\-site water models, since a short equibilibration will remove
-\&the small differences between the models.
-\&Other solvents are also supported, as well as mixed solvents. The
-\&only restriction to solvent types is that a solvent molecule consists
-\&of exactly one residue. The residue information in the coordinate
-\&files is used, and should therefore be more or less consistent.
-\&In practice this means that two subsequent solvent molecules in the
-\&solvent coordinate file should have different residue number.
-\&The box of solute is built by stacking the coordinates read from
-\&the coordinate file. This means that these coordinates should be
-\&equlibrated in periodic boundary conditions to ensure a good
-\&alignment of molecules on the stacking interfaces.
-\&The \fB \-maxsol\fR option simply adds only the first \fB \-maxsol\fR
-\&solvent molecules and leaves out the rest would have fit into the box.
-\&
-
-
-\&The program can optionally rotate the solute molecule to align the
-\&longest molecule axis along a box edge. This way the amount of solvent
-\&molecules necessary is reduced.
-\&It should be kept in mind that this only works for
-\&short simulations, as e.g. an alpha\-helical peptide in solution can
-\&rotate over 90 degrees, within 500 ps. In general it is therefore
-\&better to make a more or less cubic box.
-
-
-\&Setting \fB \-shell\fR larger than zero will place a layer of water of
-\&the specified thickness (nm) around the solute. Hint: it is a good
-\&idea to put the protein in the center of a box first (using \fB editconf\fR).
-\&
-
-
-\&Finally, \fB genbox\fR will optionally remove lines from your topology file in
-\&which a number of solvent molecules is already added, and adds a
-\&line with the total number of solvent molecules in your coordinate file.
-.SH FILES
-.BI "\-cp" " protein.gro"
-.B Input, Opt.
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-cs" " spc216.gro"
-.B Input, Opt., Lib.
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-ci" " insert.gro"
-.B Input, Opt.
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-o" " out.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-p" " topol.top"
-.B In/Out, Opt.
- Topology file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-box" " vector" " 0 0 0"
- box size
-
-.BI "\-nmol" " int" " 0"
- no of extra molecules to insert
-
-.BI "\-try" " int" " 10"
- try inserting \fB \-nmol\fR times \fB \-try\fR times
-
-.BI "\-seed" " int" " 1997"
- random generator seed
-
-.BI "\-vdwd" " real" " 0.105 "
- default vdwaals distance
-
-.BI "\-shell" " real" " 0 "
- thickness of optional water layer around solute
-
-.BI "\-maxsol" " int" " 0"
- maximum number of solvent molecules to add if they fit in the box. If zero (default) this is ignored
-
-.BI "\-[no]vel" "no "
- keep velocities from input solute and solvent
-
-.SH KNOWN PROBLEMS
-\- Molecules must be whole in the initial configurations.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH genconf 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-genconf - multiplies a conformation in 'random' orientations
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3genconf\fP
-.BI "\-f" " conf.gro "
-.BI "\-o" " out.gro "
-.BI "\-trj" " traj.xtc "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-nbox" " vector "
-.BI "\-dist" " vector "
-.BI "\-seed" " int "
-.BI "\-[no]rot" ""
-.BI "\-[no]shuffle" ""
-.BI "\-[no]sort" ""
-.BI "\-block" " int "
-.BI "\-nmolat" " int "
-.BI "\-maxrot" " vector "
-.BI "\-[no]renumber" ""
-.SH DESCRIPTION
-\&\fB genconf\fR multiplies a given coordinate file by simply stacking them
-\&on top of each other, like a small child playing with wooden blocks.
-\&The program makes a grid of \fI user\-defined\fR
-\&proportions (\fB \-nbox\fR),
-\&and interspaces the grid point with an extra space \fB \-dist\fR.
-
-
-\&When option \fB \-rot\fR is used the program does not check for overlap
-\&between molecules on grid points. It is recommended to make the box in
-\&the input file at least as big as the coordinates +
-\&van der Waals radius.
-
-
-\&If the optional trajectory file is given, conformations are not
-\&generated, but read from this file and translated appropriately to
-\&build the grid.
-.SH FILES
-.BI "\-f" " conf.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-o" " out.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-trj" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-nbox" " vector" " 1 1 1"
- Number of boxes
-
-.BI "\-dist" " vector" " 0 0 0"
- Distance between boxes
-
-.BI "\-seed" " int" " 0"
- Random generator seed, if 0 generated from the time
-
-.BI "\-[no]rot" "no "
- Randomly rotate conformations
-
-.BI "\-[no]shuffle" "no "
- Random shuffling of molecules
-
-.BI "\-[no]sort" "no "
- Sort molecules on X coord
-
-.BI "\-block" " int" " 1"
- Divide the box in blocks on this number of cpus
-
-.BI "\-nmolat" " int" " 3"
- Number of atoms per molecule, assumed to start from 0. If you set this wrong, it will screw up your system!
-
-.BI "\-maxrot" " vector" " 180 180 180"
- Maximum random rotation
-
-.BI "\-[no]renumber" "yes "
- Renumber residues
-
-.SH KNOWN PROBLEMS
-\- The program should allow for random displacement of lattice points.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH genion 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-genion - generates mono atomic ions on energetically favorable positions
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3genion\fP
-.BI "\-s" " topol.tpr "
-.BI "\-table" " table.xvg "
-.BI "\-n" " index.ndx "
-.BI "\-o" " out.gro "
-.BI "\-g" " genion.log "
-.BI "\-pot" " pot.pdb "
-.BI "\-p" " topol.top "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-xvg" " enum "
-.BI "\-np" " int "
-.BI "\-pname" " string "
-.BI "\-pq" " int "
-.BI "\-nn" " int "
-.BI "\-nname" " string "
-.BI "\-nq" " int "
-.BI "\-rmin" " real "
-.BI "\-[no]random" ""
-.BI "\-seed" " int "
-.BI "\-scale" " real "
-.BI "\-conc" " real "
-.BI "\-[no]neutral" ""
-.SH DESCRIPTION
-\&\fB genion\fR replaces solvent molecules by monoatomic ions at
-\&the position of the first atoms with the most favorable electrostatic
-\&potential or at random. The potential is calculated on all atoms, using
-\&normal GROMACS particle\-based methods (in contrast to other methods
-\&based on solving the Poisson\-Boltzmann equation).
-\&The potential is recalculated after every ion insertion.
-\&If specified in the run input file, a reaction field, shift function
-\&or user function can be used. For the user function a table file
-\&can be specified with the option \fB \-table\fR.
-\&The group of solvent molecules should be continuous and all molecules
-\&should have the same number of atoms.
-\&The user should add the ion molecules to the topology file or use
-\&the \fB \-p\fR option to automatically modify the topology.
-
-
-\&The ion molecule type, residue and atom names in all force fields
-\&are the capitalized element names without sign. This molecule name
-\&should be given with \fB \-pname\fR or \fB \-nname\fR, and the
-\&\fB [molecules]\fR section of your topology updated accordingly,
-\&either by hand or with \fB \-p\fR. Do not use an atom name instead!
-\&
-
-Ions which can have multiple charge states get the multiplicity
-\&added, without sign, for the uncommon states only.
-
-
-\&With the option \fB \-pot\fR the potential can be written as B\-factors
-\&in a \fB .pdb\fR file (for visualisation using e.g. Rasmol).
-\&The unit of the potential is 1000 kJ/(mol e), the scaling be changed
-\&with the \fB \-scale\fR option.
-
-
-\&For larger ions, e.g. sulfate we recommended using \fB genbox\fR.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-table" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " out.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-g" " genion.log"
-.B Output
- Log file
-
-.BI "\-pot" " pot.pdb"
-.B Output, Opt.
- Protein data bank file
-
-.BI "\-p" " topol.top"
-.B In/Out, Opt.
- Topology file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-np" " int" " 0"
- Number of positive ions
-
-.BI "\-pname" " string" " NA"
- Name of the positive ion
-
-.BI "\-pq" " int" " 1"
- Charge of the positive ion
-
-.BI "\-nn" " int" " 0"
- Number of negative ions
-
-.BI "\-nname" " string" " CL"
- Name of the negative ion
-
-.BI "\-nq" " int" " \-1"
- Charge of the negative ion
-
-.BI "\-rmin" " real" " 0.6 "
- Minimum distance between ions
-
-.BI "\-[no]random" "yes "
- Use random placement of ions instead of based on potential. The rmin option should still work
-
-.BI "\-seed" " int" " 1993"
- Seed for random number generator
-
-.BI "\-scale" " real" " 0.001 "
- Scaling factor for the potential for \fB \-pot\fR
-
-.BI "\-conc" " real" " 0 "
- Specify salt concentration (mol/liter). This will add sufficient ions to reach up to the specified concentration as computed from the volume of the cell in the input \fB .tpr\fR file. Overrides the \fB \-np\fR and \fB \-nn\fR options.
-
-.BI "\-[no]neutral" "no "
- This option will add enough ions to neutralize the system. In combination with the concentration option a neutral system at a given salt concentration will be generated.
-
-.SH KNOWN PROBLEMS
-\- Calculation of the potential is not reliable, therefore the \fB \-random\fR option is now turned on by default.
-
-\- If you specify a salt concentration existing ions are not taken into account. In effect you therefore specify the amount of salt to be added.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH genrestr 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-genrestr - generates position restraints or distance restraints for index groups
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3genrestr\fP
-.BI "\-f" " conf.gro "
-.BI "\-n" " index.ndx "
-.BI "\-o" " posre.itp "
-.BI "\-of" " freeze.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-fc" " vector "
-.BI "\-freeze" " real "
-.BI "\-[no]disre" ""
-.BI "\-disre_dist" " real "
-.BI "\-disre_frac" " real "
-.BI "\-disre_up2" " real "
-.BI "\-cutoff" " real "
-.BI "\-[no]constr" ""
-.SH DESCRIPTION
-\&\fB genrestr\fR produces an include file for a topology containing
-\&a list of atom numbers and three force constants for the
-\&\fI x\fR\-, \fI y\fR\-, and \fI z\fR\-direction. A single isotropic force constant may
-\&be given on the command line instead of three components.
-
-
-\&WARNING: position restraints only work for the one molecule at a time.
-\&Position restraints are interactions within molecules, therefore
-\&they should be included within the correct \fB [ moleculetype ]\fR
-\&block in the topology. Since the atom numbers in every moleculetype
-\&in the topology start at 1 and the numbers in the input file for
-\&\fB genrestr\fR number consecutively from 1, \fB genrestr\fR will only
-\&produce a useful file for the first molecule.
-
-
-\&The \fB \-of\fR option produces an index file that can be used for
-\&freezing atoms. In this case, the input file must be a \fB .pdb\fR file.
-
-
-\&With the \fB \-disre\fR option, half a matrix of distance restraints
-\&is generated instead of position restraints. With this matrix, that
-\&one typically would apply to Calpha atoms in a protein, one can
-\&maintain the overall conformation of a protein without tieing it to
-\&a specific position (as with position restraints).
-.SH FILES
-.BI "\-f" " conf.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " posre.itp"
-.B Output
- Include file for topology
-
-.BI "\-of" " freeze.ndx"
-.B Output, Opt.
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-fc" " vector" " 1000 1000 1000"
- force constants (kJ/mol nm2)
-
-.BI "\-freeze" " real" " 0 "
- if the \fB \-of\fR option or this one is given an index file will be written containing atom numbers of all atoms that have a B\-factor less than the level given here
-
-.BI "\-[no]disre" "no "
- Generate a distance restraint matrix for all the atoms in index
-
-.BI "\-disre_dist" " real" " 0.1 "
- Distance range around the actual distance for generating distance restraints
-
-.BI "\-disre_frac" " real" " 0 "
- Fraction of distance to be used as interval rather than a fixed distance. If the fraction of the distance that you specify here is less than the distance given in the previous option, that one is used instead.
-
-.BI "\-disre_up2" " real" " 1 "
- Distance between upper bound for distance restraints, and the distance at which the force becomes constant (see manual)
-
-.BI "\-cutoff" " real" " \-1 "
- Only generate distance restraints for atoms pairs within cutoff (nm)
-
-.BI "\-[no]constr" "no "
- Generate a constraint matrix rather than distance restraints. Constraints of type 2 will be generated that do generate exclusions.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH gmxcheck 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-gmxcheck - checks and compares files
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3gmxcheck\fP
-.BI "\-f" " traj.xtc "
-.BI "\-f2" " traj.xtc "
-.BI "\-s1" " top1.tpr "
-.BI "\-s2" " top2.tpr "
-.BI "\-c" " topol.tpr "
-.BI "\-e" " ener.edr "
-.BI "\-e2" " ener2.edr "
-.BI "\-n" " index.ndx "
-.BI "\-m" " doc.tex "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-vdwfac" " real "
-.BI "\-bonlo" " real "
-.BI "\-bonhi" " real "
-.BI "\-[no]rmsd" ""
-.BI "\-tol" " real "
-.BI "\-abstol" " real "
-.BI "\-[no]ab" ""
-.BI "\-lastener" " string "
-.SH DESCRIPTION
-\&\fB gmxcheck\fR reads a trajectory (\fB .trj\fR, \fB .trr\fR or
-\&\fB .xtc\fR), an energy file (\fB .ene\fR or \fB .edr\fR)
-\&or an index file (\fB .ndx\fR)
-\&and prints out useful information about them.
-
-
-\&Option \fB \-c\fR checks for presence of coordinates,
-\&velocities and box in the file, for close contacts (smaller than
-\&\fB \-vdwfac\fR and not bonded, i.e. not between \fB \-bonlo\fR
-\&and \fB \-bonhi\fR, all relative to the sum of both Van der Waals
-\&radii) and atoms outside the box (these may occur often and are
-\&no problem). If velocities are present, an estimated temperature
-\&will be calculated from them.
-
-
-\&If an index file, is given its contents will be summarized.
-
-
-\&If both a trajectory and a \fB .tpr\fR file are given (with \fB \-s1\fR)
-\&the program will check whether the bond lengths defined in the tpr
-\&file are indeed correct in the trajectory. If not you may have
-\&non\-matching files due to e.g. deshuffling or due to problems with
-\&virtual sites. With these flags, \fB gmxcheck\fR provides a quick check for such problems.
-
-
-\&The program can compare two run input (\fB .tpr\fR, \fB .tpb\fR or
-\&\fB .tpa\fR) files
-\&when both \fB \-s1\fR and \fB \-s2\fR are supplied.
-\&Similarly a pair of trajectory files can be compared (using the \fB \-f2\fR
-\&option), or a pair of energy files (using the \fB \-e2\fR option).
-
-
-\&For free energy simulations the A and B state topology from one
-\&run input file can be compared with options \fB \-s1\fR and \fB \-ab\fR.
-
-
-\&In case the \fB \-m\fR flag is given a LaTeX file will be written
-\&consisting of a rough outline for a methods section for a paper.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-f2" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s1" " top1.tpr"
-.B Input, Opt.
- Run input file: tpr tpb tpa
-
-.BI "\-s2" " top2.tpr"
-.B Input, Opt.
- Run input file: tpr tpb tpa
-
-.BI "\-c" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-e" " ener.edr"
-.B Input, Opt.
- Energy file
-
-.BI "\-e2" " ener2.edr"
-.B Input, Opt.
- Energy file
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-m" " doc.tex"
-.B Output, Opt.
- LaTeX file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-vdwfac" " real" " 0.8 "
- Fraction of sum of VdW radii used as warning cutoff
-
-.BI "\-bonlo" " real" " 0.4 "
- Min. fract. of sum of VdW radii for bonded atoms
-
-.BI "\-bonhi" " real" " 0.7 "
- Max. fract. of sum of VdW radii for bonded atoms
-
-.BI "\-[no]rmsd" "no "
- Print RMSD for x, v and f
-
-.BI "\-tol" " real" " 0.001 "
- Relative tolerance for comparing real values defined as 2*(a\-b)/(|a|+|b|)
-
-.BI "\-abstol" " real" " 0.001 "
- Absolute tolerance, useful when sums are close to zero.
-
-.BI "\-[no]ab" "no "
- Compare the A and B topology from one file
-
-.BI "\-lastener" " string" " "
- Last energy term to compare (if not given all are tested). It makes sense to go up until the Pressure.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH gmxdump 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-gmxdump - makes binary files human readable
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3gmxdump\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.xtc "
-.BI "\-e" " ener.edr "
-.BI "\-cp" " state.cpt "
-.BI "\-p" " topol.top "
-.BI "\-mtx" " hessian.mtx "
-.BI "\-om" " grompp.mdp "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]nr" ""
-.BI "\-[no]sys" ""
-.SH DESCRIPTION
-\&\fB gmxdump\fR reads a run input file (\fB .tpa\fR/\fB .tpr\fR/\fB .tpb\fR),
-\&a trajectory (\fB .trj\fR/\fB .trr\fR/\fB .xtc\fR), an energy
-\&file (\fB .ene\fR/\fB .edr\fR), or a checkpoint file (\fB .cpt\fR)
-\&and prints that to standard output in a readable format.
-\&This program is essential for checking your run input file in case of
-\&problems.
-
-
-\&The program can also preprocess a topology to help finding problems.
-\&Note that currently setting \fB GMXLIB\fR is the only way to customize
-\&directories used for searching include files.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Run input file: tpr tpb tpa
-
-.BI "\-f" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-e" " ener.edr"
-.B Input, Opt.
- Energy file
-
-.BI "\-cp" " state.cpt"
-.B Input, Opt.
- Checkpoint file
-
-.BI "\-p" " topol.top"
-.B Input, Opt.
- Topology file
-
-.BI "\-mtx" " hessian.mtx"
-.B Input, Opt.
- Hessian matrix
-
-.BI "\-om" " grompp.mdp"
-.B Output, Opt.
- grompp input file with MD parameters
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-[no]nr" "yes "
- Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)
-
-.BI "\-[no]sys" "no "
- List the atoms and bonded interactions for the whole system instead of for each molecule type
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH grompp 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-grompp - makes a run input file
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3grompp\fP
-.BI "\-f" " grompp.mdp "
-.BI "\-po" " mdout.mdp "
-.BI "\-c" " conf.gro "
-.BI "\-r" " conf.gro "
-.BI "\-rb" " conf.gro "
-.BI "\-n" " index.ndx "
-.BI "\-p" " topol.top "
-.BI "\-pp" " processed.top "
-.BI "\-o" " topol.tpr "
-.BI "\-t" " traj.trr "
-.BI "\-e" " ener.edr "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]v" ""
-.BI "\-time" " real "
-.BI "\-[no]rmvsbds" ""
-.BI "\-maxwarn" " int "
-.BI "\-[no]zero" ""
-.BI "\-[no]renum" ""
-.SH DESCRIPTION
-\&The gromacs preprocessor
-\&reads a molecular topology file, checks the validity of the
-\&file, expands the topology from a molecular description to an atomic
-\&description. The topology file contains information about
-\&molecule types and the number of molecules, the preprocessor
-\&copies each molecule as needed.
-\&There is no limitation on the number of molecule types.
-\&Bonds and bond\-angles can be converted into constraints, separately
-\&for hydrogens and heavy atoms.
-\&Then a coordinate file is read and velocities can be generated
-\&from a Maxwellian distribution if requested.
-\&\fB grompp\fR also reads parameters for the \fB mdrun\fR
-\&(eg. number of MD steps, time step, cut\-off), and others such as
-\&NEMD parameters, which are corrected so that the net acceleration
-\&is zero.
-\&Eventually a binary file is produced that can serve as the sole input
-\&file for the MD program.
-
-
-\&\fB grompp\fR uses the atom names from the topology file. The atom names
-\&in the coordinate file (option \fB \-c\fR) are only read to generate
-\&warnings when they do not match the atom names in the topology.
-\&Note that the atom names are irrelevant for the simulation as
-\&only the atom types are used for generating interaction parameters.
-
-
-\&\fB grompp\fR uses a built\-in preprocessor to resolve includes, macros,
-\&etc. The preprocessor supports the following keywords:
-
-
-\&ifdef VARIABLE
-
-\&ifndef VARIABLE
-
-\&else
-
-\&endif
-
-\&define VARIABLE
-
-\&undef VARIABLE
-include "filename"
-
-\&include filename
-
-
-\&The functioning of these statements in your topology may be modulated by
-\&using the following two flags in your \fB .mdp\fR file:
-
-
-\&\fB define = \-DVARIABLE1 \-DVARIABLE2
-
-\&include = \-I/home/john/doe\fR
-
-\&For further information a C\-programming textbook may help you out.
-\&Specifying the \fB \-pp\fR flag will get the pre\-processed
-\&topology file written out so that you can verify its contents.
-
-
-\&When using position restraints a file with restraint coordinates
-\&can be supplied with \fB \-r\fR, otherwise restraining will be done
-\&with respect to the conformation from the \fB \-c\fR option.
-\&For free energy calculation the the coordinates for the B topology
-\&can be supplied with \fB \-rb\fR, otherwise they will be equal to
-\&those of the A topology.
-
-
-\&Starting coordinates can be read from trajectory with \fB \-t\fR.
-\&The last frame with coordinates and velocities will be read,
-\&unless the \fB \-time\fR option is used. Only if this information
-\&is absent will the coordinates in the \fB \-c\fR file be used.
-\&Note that these velocities will not be used when \fB gen_vel = yes\fR
-\&in your \fB .mdp\fR file. An energy file can be supplied with
-\&\fB \-e\fR to read Nose\-Hoover and/or Parrinello\-Rahman coupling
-\&variables.
-
-
-\&\fB grompp\fR can be used to restart simulations (preserving
-\&continuity) by supplying just a checkpoint file with \fB \-t\fR.
-\&However, for simply changing the number of run steps to extend
-\&a run, using \fB tpbconv\fR is more convenient than \fB grompp\fR.
-\&You then supply the old checkpoint file directly to \fB mdrun\fR
-\&with \fB \-cpi\fR. If you wish to change the ensemble or things
-\&like output frequency, then supplying the checkpoint file to
-\&\fB grompp\fR with \fB \-t\fR along with a new \fB .mdp\fR file
-\&with \fB \-f\fR is the recommended procedure.
-
-
-\&By default, all bonded interactions which have constant energy due to
-\&virtual site constructions will be removed. If this constant energy is
-\¬ zero, this will result in a shift in the total energy. All bonded
-\&interactions can be kept by turning off \fB \-rmvsbds\fR. Additionally,
-\&all constraints for distances which will be constant anyway because
-\&of virtual site constructions will be removed. If any constraints remain
-\&which involve virtual sites, a fatal error will result.
-
-To verify your run input file, please take note of all warnings
-\&on the screen, and correct where necessary. Do also look at the contents
-\&of the \fB mdout.mdp\fR file; this contains comment lines, as well as
-\&the input that \fB grompp\fR has read. If in doubt, you can start \fB grompp\fR
-\&with the \fB \-debug\fR option which will give you more information
-\&in a file called \fB grompp.log\fR (along with real debug info). You
-\&can see the contents of the run input file with the \fB gmxdump\fR
-\&program. \fB gmxcheck\fR can be used to compare the contents of two
-\&run input files.
-
-The \fB \-maxwarn\fR option can be used to override warnings printed
-\&by \fB grompp\fR that otherwise halt output. In some cases, warnings are
-\&harmless, but usually they are not. The user is advised to carefully
-\&interpret the output messages before attempting to bypass them with
-\&this option.
-.SH FILES
-.BI "\-f" " grompp.mdp"
-.B Input
- grompp input file with MD parameters
-
-.BI "\-po" " mdout.mdp"
-.B Output
- grompp input file with MD parameters
-
-.BI "\-c" " conf.gro"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-r" " conf.gro"
-.B Input, Opt.
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-rb" " conf.gro"
-.B Input, Opt.
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-p" " topol.top"
-.B Input
- Topology file
-
-.BI "\-pp" " processed.top"
-.B Output, Opt.
- Topology file
-
-.BI "\-o" " topol.tpr"
-.B Output
- Run input file: tpr tpb tpa
-
-.BI "\-t" " traj.trr"
-.B Input, Opt.
- Full precision trajectory: trr trj cpt
-
-.BI "\-e" " ener.edr"
-.B Input, Opt.
- Energy file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-[no]v" "no "
- Be loud and noisy
-
-.BI "\-time" " real" " \-1 "
- Take frame at or first after this time.
-
-.BI "\-[no]rmvsbds" "yes "
- Remove constant bonded interactions with virtual sites
-
-.BI "\-maxwarn" " int" " 0"
- Number of allowed warnings during input processing. Not for normal use and may generate unstable systems
-
-.BI "\-[no]zero" "no "
- Set parameters for bonded interactions without defaults to zero instead of generating an error
-
-.BI "\-[no]renum" "yes "
- Renumber atomtypes and minimize number of atomtypes
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH highway 1 "Thu 16 Oct 2008"
-.SH NAME
-highway - X-windows gadget for highway simulations
-
-.B VERSION 4.0
-.SH SYNOPSIS
-\f3highway\fP
-.BI "-f" " highway.dat "
-.BI "-[no]h" ""
-.BI "-nice" " int "
-.SH DESCRIPTION
-highway is the gromacs highway simulator. It is an X-windows
-gadget that shows a (periodic) Autobahn with a user defined
-number of cars. Fog can be turned on or off to increase the
-number of crashes. Nice for a background CPU-eater. A sample
-input file is in $GMXDATA/top/highway.dat
-.SH FILES
-.BI "-f" " highway.dat"
-.B Input
- Generic data file
-
-.SH OTHER OPTIONS
-.BI "-[no]h" "no "
- Print help info and quit
-
-.BI "-nice" " int" " 0"
- Set the nicelevel
-
+++ /dev/null
-.TH make_edi 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-make_edi - generate input files for essential dynamics sampling
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3make_edi\fP
-.BI "\-f" " eigenvec.trr "
-.BI "\-eig" " eigenval.xvg "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-tar" " target.gro "
-.BI "\-ori" " origin.gro "
-.BI "\-o" " sam.edi "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-xvg" " enum "
-.BI "\-mon" " string "
-.BI "\-linfix" " string "
-.BI "\-linacc" " string "
-.BI "\-radfix" " string "
-.BI "\-radacc" " string "
-.BI "\-radcon" " string "
-.BI "\-flood" " string "
-.BI "\-outfrq" " int "
-.BI "\-slope" " real "
-.BI "\-linstep" " string "
-.BI "\-accdir" " string "
-.BI "\-radstep" " real "
-.BI "\-maxedsteps" " int "
-.BI "\-eqsteps" " int "
-.BI "\-deltaF0" " real "
-.BI "\-deltaF" " real "
-.BI "\-tau" " real "
-.BI "\-Eflnull" " real "
-.BI "\-T" " real "
-.BI "\-alpha" " real "
-.BI "\-[no]restrain" ""
-.BI "\-[no]hessian" ""
-.BI "\-[no]harmonic" ""
-.BI "\-constF" " string "
-.SH DESCRIPTION
-\&\fB make_edi\fR generates an essential dynamics (ED) sampling input file to be used with \fB mdrun\fR
-\&based on eigenvectors of a covariance matrix (\fB g_covar\fR) or from a
-\&normal modes anaysis (\fB g_nmeig\fR).
-\&ED sampling can be used to manipulate the position along collective coordinates
-\&(eigenvectors) of (biological) macromolecules during a simulation. Particularly,
-\&it may be used to enhance the sampling efficiency of MD simulations by stimulating
-\&the system to explore new regions along these collective coordinates. A number
-\&of different algorithms are implemented to drive the system along the eigenvectors
-\&(\fB \-linfix\fR, \fB \-linacc\fR, \fB \-radfix\fR, \fB \-radacc\fR, \fB \-radcon\fR),
-\&to keep the position along a certain (set of) coordinate(s) fixed (\fB \-linfix\fR),
-\&or to only monitor the projections of the positions onto
-\&these coordinates (\fB \-mon\fR).
-
-
-\&References:
-
-\&A. Amadei, A.B.M. Linssen, B.L. de Groot, D.M.F. van Aalten and
-\&H.J.C. Berendsen; An efficient method for sampling the essential subspace
-\&of proteins., J. Biomol. Struct. Dyn. 13:615\-626 (1996)
-
-\&B.L. de Groot, A. Amadei, D.M.F. van Aalten and H.J.C. Berendsen;
-\&Towards an exhaustive sampling of the configurational spaces of the
-\&two forms of the peptide hormone guanylin,
-\&J. Biomol. Struct. Dyn. 13 : 741\-751 (1996)
-
-\&B.L. de Groot, A.Amadei, R.M. Scheek, N.A.J. van Nuland and H.J.C. Berendsen;
-\&An extended sampling of the configurational space of HPr from E. coli
-\&Proteins: Struct. Funct. Gen. 26: 314\-322 (1996)
-\&
-
-You will be prompted for one or more index groups that correspond to the eigenvectors,
-\&reference structure, target positions, etc.
-
-
-\&\fB \-mon\fR: monitor projections of the coordinates onto selected eigenvectors.
-
-
-\&\fB \-linfix\fR: perform fixed\-step linear expansion along selected eigenvectors.
-
-
-\&\fB \-linacc\fR: perform acceptance linear expansion along selected eigenvectors.
-\&(steps in the desired directions will be accepted, others will be rejected).
-
-
-\&\fB \-radfix\fR: perform fixed\-step radius expansion along selected eigenvectors.
-
-
-\&\fB \-radacc\fR: perform acceptance radius expansion along selected eigenvectors.
-\&(steps in the desired direction will be accepted, others will be rejected).
-\&\fB Note:\fR by default the starting MD structure will be taken as origin of the first
-\&expansion cycle for radius expansion. If \fB \-ori\fR is specified, you will be able
-\&to read in a structure file that defines an external origin.
-
-
-\&\fB \-radcon\fR: perform acceptance radius contraction along selected eigenvectors
-\&towards a target structure specified with \fB \-tar\fR.
-
-
-\&NOTE: each eigenvector can be selected only once.
-
-
-\&\fB \-outfrq\fR: frequency (in steps) of writing out projections etc. to \fB .edo\fR file
-
-
-\&\fB \-slope\fR: minimal slope in acceptance radius expansion. A new expansion
-\&cycle will be started if the spontaneous increase of the radius (in nm/step)
-\&is less than the value specified.
-
-
-\&\fB \-maxedsteps\fR: maximum number of steps per cycle in radius expansion
-\&before a new cycle is started.
-
-
-\&Note on the parallel implementation: since ED sampling is a 'global' thing
-\&(collective coordinates etc.), at least on the 'protein' side, ED sampling
-\&is not very parallel\-friendly from an implentation point of view. Because
-\¶llel ED requires some extra communication, expect the performance to be
-\&lower as in a free MD simulation, especially on a large number of nodes.
-
-
-\&All output of \fB mdrun\fR (specify with \fB \-eo\fR) is written to a .edo file. In the output
-\&file, per OUTFRQ step the following information is present:
-
-
-\&\fB *\fR the step number
-
-\&\fB *\fR the number of the ED dataset. (\fB Note\fR that you can impose multiple ED constraints in
-\&a single simulation (on different molecules) if several \fB .edi\fR files were concatenated
-\&first. The constraints are applied in the order they appear in the \fB .edi\fR file.)
-
-\&\fB *\fR RMSD (for atoms involved in fitting prior to calculating the ED constraints)
-
-\&* projections of the positions onto selected eigenvectors
-
-\&
-
-
-
-
-\&FLOODING:
-
-
-\&with \fB \-flood\fR, you can specify which eigenvectors are used to compute a flooding potential,
-\&which will lead to extra forces expelling the structure out of the region described
-\&by the covariance matrix. If you switch \-restrain the potential is inverted and the structure
-\&is kept in that region.
-\&
-
-
-\&The origin is normally the average structure stored in the \fB eigvec.trr\fR file.
-\&It can be changed with \fB \-ori\fR to an arbitrary position in configurational space.
-\&With \fB \-tau\fR, \fB \-deltaF0\fR, and \fB \-Eflnull\fR you control the flooding behaviour.
-\&Efl is the flooding strength, it is updated according to the rule of adaptive flooding.
-\&Tau is the time constant of adaptive flooding, high tau means slow adaption (i.e. growth).
-\&DeltaF0 is the flooding strength you want to reach after tau ps of simulation.
-\&To use constant Efl set \fB \-tau\fR to zero.
-\&
-
-
-\&\fB \-alpha\fR is a fudge parameter to control the width of the flooding potential. A value of 2 has been found
-\&to give good results for most standard cases in flooding of proteins.
-\&alpha basically accounts for incomplete sampling, if you sampled further the width of the ensemble would
-\&increase, this is mimicked by alpha 1.
-\&For restraining, alpha 1 can give you smaller width in the restraining potential.
-\&
-
-
-\&RESTART and FLOODING:
-\&If you want to restart a crashed flooding simulation please find the values deltaF and Efl in
-\&the output file and manually put them into the \fB .edi\fR file under DELTA_F0 and EFL_NULL.
-.SH FILES
-.BI "\-f" " eigenvec.trr"
-.B Input
- Full precision trajectory: trr trj cpt
-
-.BI "\-eig" " eigenval.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-tar" " target.gro"
-.B Input, Opt.
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-ori" " origin.gro"
-.B Input, Opt.
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-o" " sam.edi"
-.B Output
- ED sampling input
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-mon" " string" " "
- Indices of eigenvectors for projections of x (e.g. 1,2\-5,9) or 1\-100:10 means 1 11 21 31 ... 91
-
-.BI "\-linfix" " string" " "
- Indices of eigenvectors for fixed increment linear sampling
-
-.BI "\-linacc" " string" " "
- Indices of eigenvectors for acceptance linear sampling
-
-.BI "\-radfix" " string" " "
- Indices of eigenvectors for fixed increment radius expansion
-
-.BI "\-radacc" " string" " "
- Indices of eigenvectors for acceptance radius expansion
-
-.BI "\-radcon" " string" " "
- Indices of eigenvectors for acceptance radius contraction
-
-.BI "\-flood" " string" " "
- Indices of eigenvectors for flooding
-
-.BI "\-outfrq" " int" " 100"
- Freqency (in steps) of writing output in \fB .edo\fR file
-
-.BI "\-slope" " real" " 0 "
- Minimal slope in acceptance radius expansion
-
-.BI "\-linstep" " string" " "
- Stepsizes (nm/step) for fixed increment linear sampling (put in quotes! "1.0 2.3 5.1 \-3.1")
-
-.BI "\-accdir" " string" " "
- Directions for acceptance linear sampling \- only sign counts! (put in quotes! "\-1 +1 \-1.1")
-
-.BI "\-radstep" " real" " 0 "
- Stepsize (nm/step) for fixed increment radius expansion
-
-.BI "\-maxedsteps" " int" " 0"
- Maximum number of steps per cycle
-
-.BI "\-eqsteps" " int" " 0"
- Number of steps to run without any perturbations
-
-.BI "\-deltaF0" " real" " 150 "
- Target destabilization energy for flooding
-
-.BI "\-deltaF" " real" " 0 "
- Start deltaF with this parameter \- default 0, nonzero values only needed for restart
-
-.BI "\-tau" " real" " 0.1 "
- Coupling constant for adaption of flooding strength according to deltaF0, 0 = infinity i.e. constant flooding strength
-
-.BI "\-Eflnull" " real" " 0 "
- The starting value of the flooding strength. The flooding strength is updated according to the adaptive flooding scheme. For a constant flooding strength use \fB \-tau\fR 0.
-
-.BI "\-T" " real" " 300 "
- T is temperature, the value is needed if you want to do flooding
-
-.BI "\-alpha" " real" " 1 "
- Scale width of gaussian flooding potential with alpha2
-
-.BI "\-[no]restrain" "no "
- Use the flooding potential with inverted sign \- effects as quasiharmonic restraining potential
-
-.BI "\-[no]hessian" "no "
- The eigenvectors and eigenvalues are from a Hessian matrix
-
-.BI "\-[no]harmonic" "no "
- The eigenvalues are interpreted as spring constant
-
-.BI "\-constF" " string" " "
- Constant force flooding: manually set the forces for the eigenvectors selected with \-flood (put in quotes! "1.0 2.3 5.1 \-3.1"). No other flooding parameters are needed when specifying the forces directly.
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH make_ndx 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-make_ndx - makes index files
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3make_ndx\fP
-.BI "\-f" " conf.gro "
-.BI "\-n" " index.ndx "
-.BI "\-o" " index.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-natoms" " int "
-.SH DESCRIPTION
-\&Index groups are necessary for almost every gromacs program.
-\&All these programs can generate default index groups. You ONLY
-\&have to use \fB make_ndx\fR when you need SPECIAL index groups.
-\&There is a default index group for the whole system, 9 default
-\&index groups for proteins, and a default index group
-\&is generated for every other residue name.
-
-
-\&When no index file is supplied, also \fB make_ndx\fR will generate the
-\&default groups.
-\&With the index editor you can select on atom, residue and chain names
-\&and numbers.
-\&When a run input file is supplied you can also select on atom type.
-\&You can use NOT, AND and OR, you can split groups
-\&into chains, residues or atoms. You can delete and rename groups.
-
-
-\&The atom numbering in the editor and the index file starts at 1.
-.SH FILES
-.BI "\-f" " conf.gro"
-.B Input, Opt.
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-n" " index.ndx"
-.B Input, Opt., Mult.
- Index file
-
-.BI "\-o" " index.ndx"
-.B Output
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-natoms" " int" " 0"
- set number of atoms (default: read from coordinate or index file)
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH mdrun 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-mdrun - performs a simulation, do a normal mode analysis or an energy minimization
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3mdrun\fP
-.BI "\-s" " topol.tpr "
-.BI "\-o" " traj.trr "
-.BI "\-x" " traj.xtc "
-.BI "\-cpi" " state.cpt "
-.BI "\-cpo" " state.cpt "
-.BI "\-c" " confout.gro "
-.BI "\-e" " ener.edr "
-.BI "\-g" " md.log "
-.BI "\-dhdl" " dhdl.xvg "
-.BI "\-field" " field.xvg "
-.BI "\-table" " table.xvg "
-.BI "\-tablep" " tablep.xvg "
-.BI "\-tableb" " table.xvg "
-.BI "\-rerun" " rerun.xtc "
-.BI "\-tpi" " tpi.xvg "
-.BI "\-tpid" " tpidist.xvg "
-.BI "\-ei" " sam.edi "
-.BI "\-eo" " sam.edo "
-.BI "\-j" " wham.gct "
-.BI "\-jo" " bam.gct "
-.BI "\-ffout" " gct.xvg "
-.BI "\-devout" " deviatie.xvg "
-.BI "\-runav" " runaver.xvg "
-.BI "\-px" " pullx.xvg "
-.BI "\-pf" " pullf.xvg "
-.BI "\-mtx" " nm.mtx "
-.BI "\-dn" " dipole.ndx "
-.BI "\-multidir" " rundir "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-deffnm" " string "
-.BI "\-xvg" " enum "
-.BI "\-[no]pd" ""
-.BI "\-dd" " vector "
-.BI "\-npme" " int "
-.BI "\-ddorder" " enum "
-.BI "\-[no]ddcheck" ""
-.BI "\-rdd" " real "
-.BI "\-rcon" " real "
-.BI "\-dlb" " enum "
-.BI "\-dds" " real "
-.BI "\-gcom" " int "
-.BI "\-[no]v" ""
-.BI "\-[no]compact" ""
-.BI "\-[no]seppot" ""
-.BI "\-pforce" " real "
-.BI "\-[no]reprod" ""
-.BI "\-cpt" " real "
-.BI "\-[no]cpnum" ""
-.BI "\-[no]append" ""
-.BI "\-maxh" " real "
-.BI "\-multi" " int "
-.BI "\-replex" " int "
-.BI "\-reseed" " int "
-.BI "\-[no]ionize" ""
-.SH DESCRIPTION
-\&The \fB mdrun\fR program is the main computational chemistry engine
-\&within GROMACS. Obviously, it performs Molecular Dynamics simulations,
-\&but it can also perform Stochastic Dynamics, Energy Minimization,
-\&test particle insertion or (re)calculation of energies.
-\&Normal mode analysis is another option. In this case \fB mdrun\fR
-\&builds a Hessian matrix from single conformation.
-\&For usual Normal Modes\-like calculations, make sure that
-\&the structure provided is properly energy\-minimized.
-\&The generated matrix can be diagonalized by \fB g_nmeig\fR.
-
-
-\&The \fB mdrun\fR program reads the run input file (\fB \-s\fR)
-\&and distributes the topology over nodes if needed.
-\&\fB mdrun\fR produces at least four output files.
-\&A single log file (\fB \-g\fR) is written, unless the option
-\&\fB \-seppot\fR is used, in which case each node writes a log file.
-\&The trajectory file (\fB \-o\fR), contains coordinates, velocities and
-\&optionally forces.
-\&The structure file (\fB \-c\fR) contains the coordinates and
-\&velocities of the last step.
-\&The energy file (\fB \-e\fR) contains energies, the temperature,
-\&pressure, etc, a lot of these things are also printed in the log file.
-\&Optionally coordinates can be written to a compressed trajectory file
-\&(\fB \-x\fR).
-
-
-\&The option \fB \-dhdl\fR is only used when free energy calculation is
-\&turned on.
-
-
-\&When \fB mdrun\fR is started using MPI with more than 1 node, parallelization
-\&is used. By default domain decomposition is used, unless the \fB \-pd\fR
-\&option is set, which selects particle decomposition.
-
-
-\&With domain decomposition, the spatial decomposition can be set
-\&with option \fB \-dd\fR. By default \fB mdrun\fR selects a good decomposition.
-\&The user only needs to change this when the system is very inhomogeneous.
-\&Dynamic load balancing is set with the option \fB \-dlb\fR,
-\&which can give a significant performance improvement,
-\&especially for inhomogeneous systems. The only disadvantage of
-\&dynamic load balancing is that runs are no longer binary reproducible,
-\&but in most cases this is not important.
-\&By default the dynamic load balancing is automatically turned on
-\&when the measured performance loss due to load imbalance is 5% or more.
-\&At low parallelization these are the only important options
-\&for domain decomposition.
-\&At high parallelization the options in the next two sections
-\&could be important for increasing the performace.
-\&
-
-
-\&When PME is used with domain decomposition, separate nodes can
-\&be assigned to do only the PME mesh calculation;
-\&this is computationally more efficient starting at about 12 nodes.
-\&The number of PME nodes is set with option \fB \-npme\fR,
-\&this can not be more than half of the nodes.
-\&By default \fB mdrun\fR makes a guess for the number of PME
-\&nodes when the number of nodes is larger than 11 or performance wise
-\¬ compatible with the PME grid x dimension.
-\&But the user should optimize npme. Performance statistics on this issue
-\&are written at the end of the log file.
-\&For good load balancing at high parallelization, the PME grid x and y
-\&dimensions should be divisible by the number of PME nodes
-\&(the simulation will run correctly also when this is not the case).
-\&
-
-
-\&This section lists all options that affect the domain decomposition.
-\&
-
-
-\&Option \fB \-rdd\fR can be used to set the required maximum distance
-\&for inter charge\-group bonded interactions.
-\&Communication for two\-body bonded interactions below the non\-bonded
-\&cut\-off distance always comes for free with the non\-bonded communication.
-\&Atoms beyond the non\-bonded cut\-off are only communicated when they have
-\&missing bonded interactions; this means that the extra cost is minor
-\&and nearly indepedent of the value of \fB \-rdd\fR.
-\&With dynamic load balancing option \fB \-rdd\fR also sets
-\&the lower limit for the domain decomposition cell sizes.
-\&By default \fB \-rdd\fR is determined by \fB mdrun\fR based on
-\&the initial coordinates. The chosen value will be a balance
-\&between interaction range and communication cost.
-\&
-
-
-\&When inter charge\-group bonded interactions are beyond
-\&the bonded cut\-off distance, \fB mdrun\fR terminates with an error message.
-\&For pair interactions and tabulated bonds
-\&that do not generate exclusions, this check can be turned off
-\&with the option \fB \-noddcheck\fR.
-\&
-
-
-\&When constraints are present, option \fB \-rcon\fR influences
-\&the cell size limit as well.
-\&Atoms connected by NC constraints, where NC is the LINCS order plus 1,
-\&should not be beyond the smallest cell size. A error message is
-\&generated when this happens and the user should change the decomposition
-\&or decrease the LINCS order and increase the number of LINCS iterations.
-\&By default \fB mdrun\fR estimates the minimum cell size required for P\-LINCS
-\&in a conservative fashion. For high parallelization it can be useful
-\&to set the distance required for P\-LINCS with the option \fB \-rcon\fR.
-\&
-
-
-\&The \fB \-dds\fR option sets the minimum allowed x, y and/or z scaling
-\&of the cells with dynamic load balancing. \fB mdrun\fR will ensure that
-\&the cells can scale down by at least this factor. This option is used
-\&for the automated spatial decomposition (when not using \fB \-dd\fR)
-\&as well as for determining the number of grid pulses, which in turn
-\&sets the minimum allowed cell size. Under certain circumstances
-\&the value of \fB \-dds\fR might need to be adjusted to account for
-\&high or low spatial inhomogeneity of the system.
-\&
-
-
-\&The option \fB \-gcom\fR can be used to only do global communication
-\&every n steps.
-\&This can improve performance for highly parallel simulations
-\&where this global communication step becomes the bottleneck.
-\&For a global thermostat and/or barostat the temperature
-\&and/or pressure will also only be updated every \fB \-gcom\fR steps.
-\&By default it is set to the minimum of nstcalcenergy and nstlist.
-
-
-\&With \fB \-rerun\fR an input trajectory can be given for which
-\&forces and energies will be (re)calculated. Neighbor searching will be
-\&performed for every frame, unless \fB nstlist\fR is zero
-\&(see the \fB .mdp\fR file).
-
-
-\&ED (essential dynamics) sampling is switched on by using the \fB \-ei\fR
-\&flag followed by an \fB .edi\fR file.
-\&The \fB .edi\fR file can be produced using options in the essdyn
-\&menu of the WHAT IF program. \fB mdrun\fR produces a \fB .edo\fR file that
-\&contains projections of positions, velocities and forces onto selected
-\&eigenvectors.
-
-
-\&When user\-defined potential functions have been selected in the
-\&\fB .mdp\fR file the \fB \-table\fR option is used to pass \fB mdrun\fR
-\&a formatted table with potential functions. The file is read from
-\&either the current directory or from the \fB GMXLIB\fR directory.
-\&A number of pre\-formatted tables are presented in the \fB GMXLIB\fR dir,
-\&for 6\-8, 6\-9, 6\-10, 6\-11, 6\-12 Lennard\-Jones potentials with
-\&normal Coulomb.
-\&When pair interactions are present, a separate table for pair interaction
-\&functions is read using the \fB \-tablep\fR option.
-
-
-\&When tabulated bonded functions are present in the topology,
-\&interaction functions are read using the \fB \-tableb\fR option.
-\&For each different tabulated interaction type the table file name is
-\&modified in a different way: before the file extension an underscore is
-\&appended, then a 'b' for bonds, an 'a' for angles or a 'd' for dihedrals
-\&and finally the table number of the interaction type.
-
-
-\&The options \fB \-px\fR and \fB \-pf\fR are used for writing pull COM
-\&coordinates and forces when pulling is selected
-\&in the \fB .mdp\fR file.
-
-
-\&With \fB \-multi\fR or \fB \-multidir\fR, multiple systems can be
-\&simulated in parallel.
-\&As many input files/directories are required as the number of systems.
-\&The \fB \-multidir\fR option takes a list of directories (one for each
-\&system) and runs in each of them, using the input/output file names,
-\&such as specified by e.g. the \fB \-s\fR option, relative to these
-\&directories.
-\&With \fB \-multi\fR, the system number is appended to the run input
-\&and each output filename, for instance \fB topol.tpr\fR becomes
-\&\fB topol0.tpr\fR, \fB topol1.tpr\fR etc.
-\&The number of nodes per system is the total number of nodes
-\÷d by the number of systems.
-\&One use of this option is for NMR refinement: when distance
-\&or orientation restraints are present these can be ensemble averaged
-\&over all the systems.
-
-
-\&With \fB \-replex\fR replica exchange is attempted every given number
-\&of steps. The number of replicas is set with the \fB \-multi\fR or
-\&\fB \-multidir\fR option, described above.
-\&All run input files should use a different coupling temperature,
-\&the order of the files is not important. The random seed is set with
-\&\fB \-reseed\fR. The velocities are scaled and neighbor searching
-\&is performed after every exchange.
-
-
-\&Finally some experimental algorithms can be tested when the
-\&appropriate options have been given. Currently under
-\&investigation are: polarizability and X\-ray bombardments.
-\&
-
-
-\&The option \fB \-pforce\fR is useful when you suspect a simulation
-\&crashes due to too large forces. With this option coordinates and
-\&forces of atoms with a force larger than a certain value will
-\&be printed to stderr.
-\&
-
-
-\&Checkpoints containing the complete state of the system are written
-\&at regular intervals (option \fB \-cpt\fR) to the file \fB \-cpo\fR,
-\&unless option \fB \-cpt\fR is set to \-1.
-\&The previous checkpoint is backed up to \fB state_prev.cpt\fR to
-\&make sure that a recent state of the system is always available,
-\&even when the simulation is terminated while writing a checkpoint.
-\&With \fB \-cpnum\fR all checkpoint files are kept and appended
-\&with the step number.
-\&A simulation can be continued by reading the full state from file
-\&with option \fB \-cpi\fR. This option is intelligent in the way that
-\&if no checkpoint file is found, Gromacs just assumes a normal run and
-\&starts from the first step of the \fB .tpr\fR file. By default the output
-\&will be appending to the existing output files. The checkpoint file
-\&contains checksums of all output files, such that you will never
-\&loose data when some output files are modified, corrupt or removed.
-\&There are three scenarios with \fB \-cpi\fR:
-
-
-\&\fB *\fR no files with matching names are present: new output files are written
-
-
-\&\fB *\fR all files are present with names and checksums matching those stored
-\&in the checkpoint file: files are appended
-
-
-\&\fB *\fR otherwise no files are modified and a fatal error is generated
-
-
-\&With \fB \-noappend\fR new output files are opened and the simulation
-\&part number is added to all output file names.
-\&Note that in all cases the checkpoint file itself is not renamed
-\&and will be overwritten, unless its name does not match
-\&the \fB \-cpo\fR option.
-\&
-
-
-\&With checkpointing the output is appended to previously written
-\&output files, unless \fB \-noappend\fR is used or none of the previous
-\&output files are present (except for the checkpoint file).
-\&The integrity of the files to be appended is verified using checksums
-\&which are stored in the checkpoint file. This ensures that output can
-\¬ be mixed up or corrupted due to file appending. When only some
-\&of the previous output files are present, a fatal error is generated
-\&and no old output files are modified and no new output files are opened.
-\&The result with appending will be the same as from a single run.
-\&The contents will be binary identical, unless you use a different number
-\&of nodes or dynamic load balancing or the FFT library uses optimizations
-\&through timing.
-\&
-
-
-\&With option \fB \-maxh\fR a simulation is terminated and a checkpoint
-\&file is written at the first neighbor search step where the run time
-\&exceeds \fB \-maxh\fR*0.99 hours.
-\&
-
-
-\&When \fB mdrun\fR receives a TERM signal, it will set nsteps to the current
-\&step plus one. When \fB mdrun\fR receives an INT signal (e.g. when ctrl+C is
-\&pressed), it will stop after the next neighbor search step
-\&(with nstlist=0 at the next step).
-\&In both cases all the usual output will be written to file.
-\&When running with MPI, a signal to one of the \fB mdrun\fR processes
-\&is sufficient, this signal should not be sent to mpirun or
-\&the \fB mdrun\fR process that is the parent of the others.
-\&
-
-
-\&When \fB mdrun\fR is started with MPI, it does not run niced by default.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-o" " traj.trr"
-.B Output
- Full precision trajectory: trr trj cpt
-
-.BI "\-x" " traj.xtc"
-.B Output, Opt.
- Compressed trajectory (portable xdr format)
-
-.BI "\-cpi" " state.cpt"
-.B Input, Opt.
- Checkpoint file
-
-.BI "\-cpo" " state.cpt"
-.B Output, Opt.
- Checkpoint file
-
-.BI "\-c" " confout.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-e" " ener.edr"
-.B Output
- Energy file
-
-.BI "\-g" " md.log"
-.B Output
- Log file
-
-.BI "\-dhdl" " dhdl.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-field" " field.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-table" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-tablep" " tablep.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-tableb" " table.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.BI "\-rerun" " rerun.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-tpi" " tpi.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-tpid" " tpidist.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-ei" " sam.edi"
-.B Input, Opt.
- ED sampling input
-
-.BI "\-eo" " sam.edo"
-.B Output, Opt.
- ED sampling output
-
-.BI "\-j" " wham.gct"
-.B Input, Opt.
- General coupling stuff
-
-.BI "\-jo" " bam.gct"
-.B Output, Opt.
- General coupling stuff
-
-.BI "\-ffout" " gct.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-devout" " deviatie.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-runav" " runaver.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-px" " pullx.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-pf" " pullf.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.BI "\-mtx" " nm.mtx"
-.B Output, Opt.
- Hessian matrix
-
-.BI "\-dn" " dipole.ndx"
-.B Output, Opt.
- Index file
-
-.BI "\-multidir" " rundir"
-.B Input, Opt., Mult.
- Run directory
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-deffnm" " string" " "
- Set the default filename for all file options
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-[no]pd" "no "
- Use particle decompostion
-
-.BI "\-dd" " vector" " 0 0 0"
- Domain decomposition grid, 0 is optimize
-
-.BI "\-npme" " int" " \-1"
- Number of separate nodes to be used for PME, \-1 is guess
-
-.BI "\-ddorder" " enum" " interleave"
- DD node order: \fB interleave\fR, \fB pp_pme\fR or \fB cartesian\fR
-
-.BI "\-[no]ddcheck" "yes "
- Check for all bonded interactions with DD
-
-.BI "\-rdd" " real" " 0 "
- The maximum distance for bonded interactions with DD (nm), 0 is determine from initial coordinates
-
-.BI "\-rcon" " real" " 0 "
- Maximum distance for P\-LINCS (nm), 0 is estimate
-
-.BI "\-dlb" " enum" " auto"
- Dynamic load balancing (with DD): \fB auto\fR, \fB no\fR or \fB yes\fR
-
-.BI "\-dds" " real" " 0.8 "
- Minimum allowed dlb scaling of the DD cell size
-
-.BI "\-gcom" " int" " \-1"
- Global communication frequency
-
-.BI "\-[no]v" "no "
- Be loud and noisy
-
-.BI "\-[no]compact" "yes "
- Write a compact log file
-
-.BI "\-[no]seppot" "no "
- Write separate V and dVdl terms for each interaction type and node to the log file(s)
-
-.BI "\-pforce" " real" " \-1 "
- Print all forces larger than this (kJ/mol nm)
-
-.BI "\-[no]reprod" "no "
- Try to avoid optimizations that affect binary reproducibility
-
-.BI "\-cpt" " real" " 15 "
- Checkpoint interval (minutes)
-
-.BI "\-[no]cpnum" "no "
- Keep and number checkpoint files
-
-.BI "\-[no]append" "yes "
- Append to previous output files when continuing from checkpoint instead of adding the simulation part number to all file names
-
-.BI "\-maxh" " real" " \-1 "
- Terminate after 0.99 times this time (hours)
-
-.BI "\-multi" " int" " 0"
- Do multiple simulations in parallel
-
-.BI "\-replex" " int" " 0"
- Attempt replica exchange every steps
-
-.BI "\-reseed" " int" " \-1"
- Seed for replica exchange, \-1 is generate a seed
-
-.BI "\-[no]ionize" "no "
- Do a simulation including the effect of an X\-Ray bombardment on your system
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH mk_angndx 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-mk_angndx - generates index files for g_angle
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3mk_angndx\fP
-.BI "\-s" " topol.tpr "
-.BI "\-n" " angle.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-type" " enum "
-.BI "\-[no]hyd" ""
-.BI "\-hq" " real "
-.SH DESCRIPTION
-\&\fB mk_angndx\fR makes an index file for calculation of
-\&angle distributions etc. It uses a run input file (\fB .tpx\fR) for the
-\&definitions of the angles, dihedrals etc.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " angle.ndx"
-.B Output
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-type" " enum" " angle"
- Type of angle: \fB angle\fR, \fB dihedral\fR, \fB improper\fR or \fB ryckaert\-bellemans\fR
-
-.BI "\-[no]hyd" "yes "
- Include angles with atoms with mass 1.5
-
-.BI "\-hq" " real" " \-1 "
- Ignore angles with atoms with mass 1.5 and |q| hq
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH ngmx 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-ngmx - displays a trajectory
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3ngmx\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.SH DESCRIPTION
-\&\fB ngmx\fR is the GROMACS trajectory viewer. This program reads a
-\&trajectory file, a run input file and an index file and plots a
-\&3D structure of your molecule on your standard X Window
-\&screen. No need for a high end graphics workstation, it even
-\&works on Monochrome screens.
-
-
-\&The following features have been implemented:
-\&3D view, rotation, translation and scaling of your molecule(s),
-\&labels on atoms, animation of trajectories,
-\&hardcopy in PostScript format, user defined atom\-filters
-\&runs on MIT\-X (real X), open windows and motif,
-\&user friendly menus, option to remove periodicity, option to
-\&show computational box.
-
-
-\&Some of the more common X command line options can be used:
-\&\fB \-bg\fR, \fB \-fg\fR change colors, \fB \-font fontname\fR changes the font.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.SH KNOWN PROBLEMS
-\- Balls option does not work
-
-\- Some times dumps core without a good reason
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH pdb2gmx 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-pdb2gmx - converts pdb files to topology and coordinate files
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3pdb2gmx\fP
-.BI "\-f" " eiwit.pdb "
-.BI "\-o" " conf.gro "
-.BI "\-p" " topol.top "
-.BI "\-i" " posre.itp "
-.BI "\-n" " clean.ndx "
-.BI "\-q" " clean.pdb "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-chainsep" " enum "
-.BI "\-ff" " string "
-.BI "\-water" " enum "
-.BI "\-[no]inter" ""
-.BI "\-[no]ss" ""
-.BI "\-[no]ter" ""
-.BI "\-[no]lys" ""
-.BI "\-[no]arg" ""
-.BI "\-[no]asp" ""
-.BI "\-[no]glu" ""
-.BI "\-[no]gln" ""
-.BI "\-[no]his" ""
-.BI "\-angle" " real "
-.BI "\-dist" " real "
-.BI "\-[no]una" ""
-.BI "\-[no]ignh" ""
-.BI "\-[no]missing" ""
-.BI "\-[no]v" ""
-.BI "\-posrefc" " real "
-.BI "\-vsite" " enum "
-.BI "\-[no]heavyh" ""
-.BI "\-[no]deuterate" ""
-.BI "\-[no]chargegrp" ""
-.BI "\-[no]cmap" ""
-.BI "\-[no]renum" ""
-.BI "\-[no]rtpres" ""
-.SH DESCRIPTION
-\&This program reads a \fB .pdb\fR (or \fB .gro\fR) file, reads
-\&some database files, adds hydrogens to the molecules and generates
-\&coordinates in GROMACS (GROMOS), or optionally \fB .pdb\fR, format
-\&and a topology in GROMACS format.
-\&These files can subsequently be processed to generate a run input file.
-\&
-
-
-\&\fB pdb2gmx\fR will search for force fields by looking for
-\&a \fB forcefield.itp\fR file in subdirectories \fB forcefield.ff\fR
-\&of the current working directory and of the Gromacs library directory
-\&as inferred from the path of the binary or the \fB GMXLIB\fR environment
-\&variable.
-\&By default the forcefield selection is interactive,
-\&but you can use the \fB \-ff\fR option to specify one of the short names
-\&in the list on the command line instead. In that case \fB pdb2gmx\fR just looks
-\&for the corresponding \fB forcefield.ff\fR directory.
-\&
-
-
-\&After choosing a force field, all files will be read only from
-\&the corresponding force field directory.
-\&If you want to modify or add a residue types, you can copy the force
-\&field directory from the Gromacs library directory to your current
-\&working directory. If you want to add new protein residue types,
-\&you will need to modify \fB residuetypes.dat\fR in the library directory
-\&or copy the whole library directory to a local directory and set
-\&the environment variable \fB GMXLIB\fR to the name of that directory.
-\&Check Chapter 5 of the manual for more information about file formats.
-\&
-
-
-\&Note that a \fB .pdb\fR file is nothing more than a file format, and it
-\&need not necessarily contain a protein structure. Every kind of
-\&molecule for which there is support in the database can be converted.
-\&If there is no support in the database, you can add it yourself.
-
-
-\&The program has limited intelligence, it reads a number of database
-\&files, that allow it to make special bonds (Cys\-Cys, Heme\-His, etc.),
-\&if necessary this can be done manually. The program can prompt the
-\&user to select which kind of LYS, ASP, GLU, CYS or HIS residue she
-\&wants. For LYS the choice is between neutral (two protons on NZ) or
-\&protonated (three protons, default), for ASP and GLU unprotonated
-\&(default) or protonated, for HIS the proton can be either on ND1,
-\&on NE2 or on both. By default these selections are done automatically.
-\&For His, this is based on an optimal hydrogen bonding
-\&conformation. Hydrogen bonds are defined based on a simple geometric
-\&criterion, specified by the maximum hydrogen\-donor\-acceptor angle
-\&and donor\-acceptor distance, which are set by \fB \-angle\fR and
-\&\fB \-dist\fR respectively.
-
-
-\&The separation of chains is not entirely trivial since the markup
-\&in user\-generated PDB files frequently varies and sometimes it
-\&is desirable to merge entries across a TER record, for instance
-\&if you want a disulfide bridge or distance restraints between
-\&two protein chains or if you have a HEME group bound to a protein.
-\&In such cases multiple chains should be contained in a single
-\&\fB moleculetype\fR definition.
-\&To handle this, \fB pdb2gmx\fR has an option \fB \-chainsep\fR so you can
-\&choose whether a new chain should start when we find a TER record,
-\&when the chain id changes, combinations of either or both of these
-\&or fully interactively.
-
-
-\&\fB pdb2gmx\fR will also check the occupancy field of the \fB .pdb\fR file.
-\&If any of the occupancies are not one, indicating that the atom is
-\¬ resolved well in the structure, a warning message is issued.
-\&When a \fB .pdb\fR file does not originate from an X\-ray structure determination
-\&all occupancy fields may be zero. Either way, it is up to the user
-\&to verify the correctness of the input data (read the article!).
-
-
-\&During processing the atoms will be reordered according to GROMACS
-\&conventions. With \fB \-n\fR an index file can be generated that
-\&contains one group reordered in the same way. This allows you to
-\&convert a GROMOS trajectory and coordinate file to GROMOS. There is
-\&one limitation: reordering is done after the hydrogens are stripped
-\&from the input and before new hydrogens are added. This means that
-\&you should not use \fB \-ignh\fR.
-
-
-\&The \fB .gro\fR and \fB .g96\fR file formats do not support chain
-\&identifiers. Therefore it is useful to enter a \fB .pdb\fR file name at
-\&the \fB \-o\fR option when you want to convert a multi\-chain \fB .pdb\fR file.
-\&
-
-
-\&The option \fB \-vsite\fR removes hydrogen and fast improper dihedral
-\&motions. Angular and out\-of\-plane motions can be removed by changing
-\&hydrogens into virtual sites and fixing angles, which fixes their
-\&position relative to neighboring atoms. Additionally, all atoms in the
-\&aromatic rings of the standard amino acids (i.e. PHE, TRP, TYR and HIS)
-\&can be converted into virtual sites, eliminating the fast improper dihedral
-\&fluctuations in these rings. \fB Note\fR that in this case all other hydrogen
-\&atoms are also converted to virtual sites. The mass of all atoms that are
-\&converted into virtual sites, is added to the heavy atoms.
-
-
-\&Also slowing down of dihedral motion can be done with \fB \-heavyh\fR
-\&done by increasing the hydrogen\-mass by a factor of 4. This is also
-\&done for water hydrogens to slow down the rotational motion of water.
-\&The increase in mass of the hydrogens is subtracted from the bonded
-\&(heavy) atom so that the total mass of the system remains the same.
-.SH FILES
-.BI "\-f" " eiwit.pdb"
-.B Input
- Structure file: gro g96 pdb tpr etc.
-
-.BI "\-o" " conf.gro"
-.B Output
- Structure file: gro g96 pdb etc.
-
-.BI "\-p" " topol.top"
-.B Output
- Topology file
-
-.BI "\-i" " posre.itp"
-.B Output
- Include file for topology
-
-.BI "\-n" " clean.ndx"
-.B Output, Opt.
- Index file
-
-.BI "\-q" " clean.pdb"
-.B Output, Opt.
- Structure file: gro g96 pdb etc.
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-chainsep" " enum" " id_or_ter"
- Condition in PDB files when a new chain and molecule_type should be started: \fB id_or_ter\fR, \fB id_and_ter\fR, \fB ter\fR, \fB id\fR or \fB interactive\fR
-
-.BI "\-ff" " string" " select"
- Force field, interactive by default. Use \fB \-h\fR for information.
-
-.BI "\-water" " enum" " select"
- Water model to use: \fB select\fR, \fB none\fR, \fB spc\fR, \fB spce\fR, \fB tip3p\fR, \fB tip4p\fR or \fB tip5p\fR
-
-.BI "\-[no]inter" "no "
- Set the next 8 options to interactive
-
-.BI "\-[no]ss" "no "
- Interactive SS bridge selection
-
-.BI "\-[no]ter" "no "
- Interactive termini selection, iso charged
-
-.BI "\-[no]lys" "no "
- Interactive lysine selection, iso charged
-
-.BI "\-[no]arg" "no "
- Interactive arginine selection, iso charged
-
-.BI "\-[no]asp" "no "
- Interactive aspartic Acid selection, iso charged
-
-.BI "\-[no]glu" "no "
- Interactive glutamic Acid selection, iso charged
-
-.BI "\-[no]gln" "no "
- Interactive glutamine selection, iso neutral
-
-.BI "\-[no]his" "no "
- Interactive histidine selection, iso checking H\-bonds
-
-.BI "\-angle" " real" " 135 "
- Minimum hydrogen\-donor\-acceptor angle for a H\-bond (degrees)
-
-.BI "\-dist" " real" " 0.3 "
- Maximum donor\-acceptor distance for a H\-bond (nm)
-
-.BI "\-[no]una" "no "
- Select aromatic rings with united CH atoms on phenylalanine, tryptophane and tyrosine
-
-.BI "\-[no]ignh" "no "
- Ignore hydrogen atoms that are in the coordinate file
-
-.BI "\-[no]missing" "no "
- Continue when atoms are missing, dangerous
-
-.BI "\-[no]v" "no "
- Be slightly more verbose in messages
-
-.BI "\-posrefc" " real" " 1000 "
- Force constant for position restraints
-
-.BI "\-vsite" " enum" " none"
- Convert atoms to virtual sites: \fB none\fR, \fB hydrogens\fR or \fB aromatics\fR
-
-.BI "\-[no]heavyh" "no "
- Make hydrogen atoms heavy
-
-.BI "\-[no]deuterate" "no "
- Change the mass of hydrogens to 2 amu
-
-.BI "\-[no]chargegrp" "yes "
- Use charge groups in the \fB .rtp\fR file
-
-.BI "\-[no]cmap" "yes "
- Use cmap torsions (if enabled in the \fB .rtp\fR file)
-
-.BI "\-[no]renum" "no "
- Renumber the residues consecutively in the output
-
-.BI "\-[no]rtpres" "no "
- Use \fB .rtp\fR entry names as residue names
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH protonate 1 "Thu 16 Oct 2008"
-.SH NAME
-protonate - protonates structures
-
-.B VERSION 4.0
-.SH SYNOPSIS
-\f3protonate\fP
-.BI "-s" " topol.tpr "
-.BI "-f" " traj.xtc "
-.BI "-n" " index.ndx "
-.BI "-o" " protonated.xtc "
-.BI "-[no]h" ""
-.BI "-nice" " int "
-.BI "-b" " time "
-.BI "-e" " time "
-.BI "-dt" " time "
-.SH DESCRIPTION
-
-.B protonate
-reads (a) conformation(s) and adds all missing
-hydrogens as defined in
-.B ffgmx2.hdb
-. If only
-.B -s
-is
-specified, this conformation will be protonated, if also
-.B -f
-
-is specified, the conformation(s) will be read from this file
-which can be either a single conformation or a trajectory.
-
-
-
-If a pdb file is supplied, residue names might not correspond to
-to the GROMACS naming conventions, in which case these residues will
-probably not be properly protonated.
-
-
-
-If an index file is specified, please note that the atom numbers
-should correspond to the
-.B protonated
-state.
-.SH FILES
-.BI "-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "-f" " traj.xtc"
-.B Input, Opt.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "-o" " protonated.xtc"
-.B Output
- Trajectory: xtc trr trj gro g96 pdb
-
-.SH OTHER OPTIONS
-.BI "-[no]h" "no "
- Print help info and quit
-
-.BI "-nice" " int" " 0"
- Set the nicelevel
-
-.BI "-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
+++ /dev/null
-.TH sigeps 1 "Thu 16 Oct 2008"
-.SH NAME
-sigeps - convert c6/12 or c6/cn combinations to and from sigma/epsilon
-
-.B VERSION 4.0
-.SH SYNOPSIS
-\f3sigeps\fP
-.BI "-o" " potje.xvg "
-.BI "-[no]h" ""
-.BI "-nice" " int "
-.BI "-[no]w" ""
-.BI "-[no]xvgr" ""
-.BI "-c6" " real "
-.BI "-cn" " real "
-.BI "-pow" " int "
-.BI "-sig" " real "
-.BI "-eps" " real "
-.BI "-A" " real "
-.BI "-B" " real "
-.BI "-C" " real "
-.BI "-qi" " real "
-.BI "-qj" " real "
-.BI "-sigfac" " real "
-.SH DESCRIPTION
-Sigeps is a simple utility that converts c6/c12 or c6/cn combinations
-to sigma and epsilon, or vice versa. It can also plot the potential
-in file. In addition it makes an approximation of a Buckingham potential
-to a Lennard Jones potential.
-.SH FILES
-.BI "-o" " potje.xvg"
-.B Output
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "-[no]h" "no "
- Print help info and quit
-
-.BI "-nice" " int" " 0"
- Set the nicelevel
-
-.BI "-[no]w" "no "
- View output xvg, xpm, eps and pdb files
-
-.BI "-[no]xvgr" "yes "
- Add specific codes (legends etc.) in the output xvg files for the xmgrace program
-
-.BI "-c6" " real" " 0.001 "
- c6
-
-.BI "-cn" " real" " 1e-06 "
- constant for repulsion
-
-.BI "-pow" " int" " 12"
- power of the repulsion term
-
-.BI "-sig" " real" " 0.3 "
- sig
-
-.BI "-eps" " real" " 1 "
- eps
-
-.BI "-A" " real" " 100000"
- Buckingham A
-
-.BI "-B" " real" " 32 "
- Buckingham B
-
-.BI "-C" " real" " 0.001 "
- Buckingham C
-
-.BI "-qi" " real" " 0 "
- qi
-
-.BI "-qj" " real" " 0 "
- qj
-
-.BI "-sigfac" " real" " 0.7 "
- Factor in front of sigma for starting the plot
-
+++ /dev/null
-.TH tpbconv 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-tpbconv - makes a run input file for restarting a crashed run
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3tpbconv\fP
-.BI "\-s" " topol.tpr "
-.BI "\-f" " traj.trr "
-.BI "\-e" " ener.edr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " tpxout.tpr "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-extend" " real "
-.BI "\-until" " real "
-.BI "\-nsteps" " int "
-.BI "\-time" " real "
-.BI "\-[no]zeroq" ""
-.BI "\-[no]vel" ""
-.BI "\-[no]cont" ""
-.SH DESCRIPTION
-\&tpbconv can edit run input files in four ways.
-
-
-\&\fB 1.\fR by modifying the number of steps in a run input file
-\&with options \fB \-extend\fR, \fB \-until\fR or \fB \-nsteps\fR
-\&(nsteps=\-1 means unlimited number of steps)
-
-
-\&\fB 2.\fR (OBSOLETE) by creating a run input file
-\&for a continuation run when your simulation has crashed due to e.g.
-\&a full disk, or by making a continuation run input file.
-\&This option is obsolete, since mdrun now writes and reads
-\&checkpoint files.
-\&\fB Note\fR that a frame with coordinates and velocities is needed.
-\&When pressure and/or Nose\-Hoover temperature coupling is used
-\&an energy file can be supplied to get an exact continuation
-\&of the original run.
-
-
-\&\fB 3.\fR by creating a \fB .tpx\fR file for a subset of your original
-\&tpx file, which is useful when you want to remove the solvent from
-\&your \fB .tpx\fR file, or when you want to make e.g. a pure Calpha \fB .tpx\fR file.
-\&Note that you may need to use \fB \-nsteps \-1\fR (or similar) to get
-\&this to work.
-\&\fB WARNING: this \fB .tpx\fR file is not fully functional\fR.
-
-
-\&\fB 4.\fR by setting the charges of a specified group
-\&to zero. This is useful when doing free energy estimates
-\&using the LIE (Linear Interaction Energy) method.
-.SH FILES
-.BI "\-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.BI "\-f" " traj.trr"
-.B Input, Opt.
- Full precision trajectory: trr trj cpt
-
-.BI "\-e" " ener.edr"
-.B Input, Opt.
- Energy file
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " tpxout.tpr"
-.B Output
- Run input file: tpr tpb tpa
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-extend" " real" " 0 "
- Extend runtime by this amount (ps)
-
-.BI "\-until" " real" " 0 "
- Extend runtime until this ending time (ps)
-
-.BI "\-nsteps" " int" " 0"
- Change the number of steps
-
-.BI "\-time" " real" " \-1 "
- Continue from frame at this time (ps) instead of the last frame
-
-.BI "\-[no]zeroq" "no "
- Set the charges of a group (from the index) to zero
-
-.BI "\-[no]vel" "yes "
- Require velocities from trajectory
-
-.BI "\-[no]cont" "yes "
- For exact continuation, the constraints should not be applied before the first step
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH trjcat 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-trjcat - concatenates trajectory files
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3trjcat\fP
-.BI "\-f" " traj.xtc "
-.BI "\-o" " trajout.xtc "
-.BI "\-n" " index.ndx "
-.BI "\-demux" " remd.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-tu" " enum "
-.BI "\-xvg" " enum "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-prec" " int "
-.BI "\-[no]vel" ""
-.BI "\-[no]settime" ""
-.BI "\-[no]sort" ""
-.BI "\-[no]keeplast" ""
-.BI "\-[no]overwrite" ""
-.BI "\-[no]cat" ""
-.SH DESCRIPTION
-\&\fB trjcat\fR concatenates several input trajectory files in sorted order.
-\&In case of double time frames the one in the later file is used.
-\&By specifying \fB \-settime\fR you will be asked for the start time
-\&of each file. The input files are taken from the command line,
-\&such that a command like \fB trjcat \-f *.trr \-o fixed.trr\fR should do
-\&the trick. Using \fB \-cat\fR, you can simply paste several files
-\&together without removal of frames with identical time stamps.
-
-
-\&One important option is inferred when the output file is amongst the
-\&input files. In that case that particular file will be appended to
-\&which implies you do not need to store double the amount of data.
-\&Obviously the file to append to has to be the one with lowest starting
-\&time since one can only append at the end of a file.
-
-
-\&If the \fB \-demux\fR option is given, the N trajectories that are
-\&read, are written in another order as specified in the \fB .xvg\fR file.
-\&The \fB .xvg\fR file should contain something like:
-
-
-\&\fB 0 0 1 2 3 4 5
-
-\&2 1 0 2 3 5 4\fR
-
-\&Where the first number is the time, and subsequent numbers point to
-\&trajectory indices.
-\&The frames corresponding to the numbers present at the first line
-\&are collected into the output trajectory. If the number of frames in
-\&the trajectory does not match that in the \fB .xvg\fR file then the program
-\&tries to be smart. Beware.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input, Mult.
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-o" " trajout.xtc"
-.B Output, Mult.
- Trajectory: xtc trr trj gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-demux" " remd.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-b" " time" " \-1 "
- First time to use (ps)
-
-.BI "\-e" " time" " \-1 "
- Last time to use (ps)
-
-.BI "\-dt" " time" " 0 "
- Only write frame when t MOD dt = first time (ps)
-
-.BI "\-prec" " int" " 3"
- Precision for \fB .xtc\fR and \fB .gro\fR writing in number of decimal places
-
-.BI "\-[no]vel" "yes "
- Read and write velocities if possible
-
-.BI "\-[no]settime" "no "
- Change starting time interactively
-
-.BI "\-[no]sort" "yes "
- Sort trajectory files (not frames)
-
-.BI "\-[no]keeplast" "no "
- Keep overlapping frames at end of trajectory
-
-.BI "\-[no]overwrite" "no "
- Overwrite overlapping frames during appending
-
-.BI "\-[no]cat" "no "
- Do not discard double time frames
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH trjconv 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-trjconv - converts and manipulates trajectory files
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3trjconv\fP
-.BI "\-f" " traj.xtc "
-.BI "\-o" " trajout.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-fr" " frames.ndx "
-.BI "\-sub" " cluster.ndx "
-.BI "\-drop" " drop.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-tu" " enum "
-.BI "\-[no]w" ""
-.BI "\-xvg" " enum "
-.BI "\-skip" " int "
-.BI "\-dt" " time "
-.BI "\-[no]round" ""
-.BI "\-dump" " time "
-.BI "\-t0" " time "
-.BI "\-timestep" " time "
-.BI "\-pbc" " enum "
-.BI "\-ur" " enum "
-.BI "\-[no]center" ""
-.BI "\-boxcenter" " enum "
-.BI "\-box" " vector "
-.BI "\-clustercenter" " vector "
-.BI "\-trans" " vector "
-.BI "\-shift" " vector "
-.BI "\-fit" " enum "
-.BI "\-ndec" " int "
-.BI "\-[no]vel" ""
-.BI "\-[no]force" ""
-.BI "\-trunc" " time "
-.BI "\-exec" " string "
-.BI "\-[no]app" ""
-.BI "\-split" " time "
-.BI "\-[no]sep" ""
-.BI "\-nzero" " int "
-.BI "\-dropunder" " real "
-.BI "\-dropover" " real "
-.BI "\-[no]conect" ""
-.SH DESCRIPTION
-\&\fB trjconv\fR can convert trajectory files in many ways:
-
-\&\fB 1.\fR from one format to another
-
-\&\fB 2.\fR select a subset of atoms
-
-\&\fB 3.\fR change the periodicity representation
-
-\&\fB 4.\fR keep multimeric molecules together
-
-\&\fB 5.\fR center atoms in the box
-
-\&\fB 6.\fR fit atoms to reference structure
-
-\&\fB 7.\fR reduce the number of frames
-
-\&\fB 8.\fR change the timestamps of the frames
-\&(\fB \-t0\fR and \fB \-timestep\fR)
-
-\&\fB 9.\fR cut the trajectory in small subtrajectories according
-\&to information in an index file. This allows subsequent analysis of
-\&the subtrajectories that could, for example, be the result of a
-\&cluster analysis. Use option \fB \-sub\fR.
-\&This assumes that the entries in the index file are frame numbers and
-\&dumps each group in the index file to a separate trajectory file.
-
-\&\fB 10.\fR select frames within a certain range of a quantity given
-\&in an \fB .xvg\fR file.
-
-
-\&The program \fB trjcat\fR is better suited for concatenating multiple trajectory files.
-\&
-
-
-\&Currently seven formats are supported for input and output:
-\&\fB .xtc\fR, \fB .trr\fR, \fB .trj\fR, \fB .gro\fR, \fB .g96\fR,
-\&\fB .pdb\fR and \fB .g87\fR.
-\&The file formats are detected from the file extension.
-\&The precision of \fB .xtc\fR and \fB .gro\fR output is taken from the
-\&input file for \fB .xtc\fR, \fB .gro\fR and \fB .pdb\fR,
-\&and from the \fB \-ndec\fR option for other input formats. The precision
-\&is always taken from \fB \-ndec\fR, when this option is set.
-\&All other formats have fixed precision. \fB .trr\fR and \fB .trj\fR
-\&output can be single or double precision, depending on the precision
-\&of the \fB trjconv\fR binary.
-\&Note that velocities are only supported in
-\&\fB .trr\fR, \fB .trj\fR, \fB .gro\fR and \fB .g96\fR files.
-
-
-\&Option \fB \-app\fR can be used to
-\&append output to an existing trajectory file.
-\&No checks are performed to ensure integrity
-\&of the resulting combined trajectory file.
-
-
-\&Option \fB \-sep\fR can be used to write every frame to a separate
-\&\fB .gro, .g96\fR or \fB .pdb\fR file. By default, all frames all written to one file.
-\&\fB .pdb\fR files with all frames concatenated can be viewed with
-\&\fB rasmol \-nmrpdb\fR.
-
-
-\&It is possible to select part of your trajectory and write it out
-\&to a new trajectory file in order to save disk space, e.g. for leaving
-\&out the water from a trajectory of a protein in water.
-\&\fB ALWAYS\fR put the original trajectory on tape!
-\&We recommend to use the portable \fB .xtc\fR format for your analysis
-\&to save disk space and to have portable files.
-
-
-\&There are two options for fitting the trajectory to a reference
-\&either for essential dynamics analysis, etc.
-\&The first option is just plain fitting to a reference structure
-\&in the structure file. The second option is a progressive fit
-\&in which the first timeframe is fitted to the reference structure
-\&in the structure file to obtain and each subsequent timeframe is
-\&fitted to the previously fitted structure. This way a continuous
-\&trajectory is generated, which might not be the case when using the
-\®ular fit method, e.g. when your protein undergoes large
-\&conformational transitions.
-
-
-\&Option \fB \-pbc\fR sets the type of periodic boundary condition
-\&treatment:
-
-\&\fB * mol\fR puts the center of mass of molecules in the box.
-
-\&\fB * res\fR puts the center of mass of residues in the box.
-
-\&\fB * atom\fR puts all the atoms in the box.
-
-\&\fB * nojump\fR checks if atoms jump across the box and then puts
-\&them back. This has the effect that all molecules
-\&will remain whole (provided they were whole in the initial
-\&conformation). \fB Note\fR that this ensures a continuous trajectory but
-\&molecules may diffuse out of the box. The starting configuration
-\&for this procedure is taken from the structure file, if one is
-\&supplied, otherwise it is the first frame.
-
-\&\fB * cluster\fR clusters all the atoms in the selected index
-\&such that they are all closest to the center of mass of the cluster,
-\&which is iteratively updated. \fB Note\fR that this will only give meaningful
-\&results if you in fact have a cluster. Luckily that can be checked
-\&afterwards using a trajectory viewer. Note also that if your molecules
-\&are broken this will not work either.
-
-\&The separate option \fB \-clustercenter\fR can be used to specify an
-\&approximate center for the cluster. This is useful e.g. if you have
-\&two big vesicles, and you want to maintain their relative positions.
-
-\&\fB * whole\fR only makes broken molecules whole.
-
-
-\&Option \fB \-ur\fR sets the unit cell representation for options
-\&\fB mol\fR, \fB res\fR and \fB atom\fR of \fB \-pbc\fR.
-\&All three options give different results for triclinic boxes and
-\&identical results for rectangular boxes.
-\&\fB rect\fR is the ordinary brick shape.
-\&\fB tric\fR is the triclinic unit cell.
-\&\fB compact\fR puts all atoms at the closest distance from the center
-\&of the box. This can be useful for visualizing e.g. truncated
-\&octahedra. The center for options \fB tric\fR and \fB compact\fR
-\&is \fB tric\fR (see below), unless the option \fB \-boxcenter\fR
-\&is set differently.
-
-
-\&Option \fB \-center\fR centers the system in the box. The user can
-\&select the group which is used to determine the geometrical center.
-\&Option \fB \-boxcenter\fR sets the location of the center of the box
-\&for options \fB \-pbc\fR and \fB \-center\fR. The center options are:
-\&\fB tric\fR: half of the sum of the box vectors,
-\&\fB rect\fR: half of the box diagonal,
-\&\fB zero\fR: zero.
-\&Use option \fB \-pbc mol\fR in addition to \fB \-center\fR when you
-\&want all molecules in the box after the centering.
-
-
-\&With \fB \-dt\fR, it is possible to reduce the number of
-\&frames in the output. This option relies on the accuracy of the times
-\&in your input trajectory, so if these are inaccurate use the
-\&\fB \-timestep\fR option to modify the time (this can be done
-\&simultaneously). For making smooth movies, the program \fB g_filter\fR
-\&can reduce the number of frames while using low\-pass frequency
-\&filtering, this reduces aliasing of high frequency motions.
-
-
-\&Using \fB \-trunc\fR \fB trjconv\fR can truncate \fB .trj\fR in place, i.e.
-\&without copying the file. This is useful when a run has crashed
-\&during disk I/O (i.e. full disk), or when two contiguous
-\&trajectories must be concatenated without having double frames.
-
-
-\&Option \fB \-dump\fR can be used to extract a frame at or near
-\&one specific time from your trajectory.
-
-
-\&Option \fB \-drop\fR reads an \fB .xvg\fR file with times and values.
-\&When options \fB \-dropunder\fR and/or \fB \-dropover\fR are set,
-\&frames with a value below and above the value of the respective options
-\&will not be written.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-o" " trajout.xtc"
-.B Output
- Trajectory: xtc trr trj gro g96 pdb
-
-.BI "\-s" " topol.tpr"
-.B Input, Opt.
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-fr" " frames.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-sub" " cluster.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-drop" " drop.xvg"
-.B Input, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-tu" " enum" " ps"
- Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-skip" " int" " 1"
- Only write every nr\-th frame
-
-.BI "\-dt" " time" " 0 "
- Only write frame when t MOD dt = first time (ps)
-
-.BI "\-[no]round" "no "
- Round measurements to nearest picosecond
-
-.BI "\-dump" " time" " \-1 "
- Dump frame nearest specified time (ps)
-
-.BI "\-t0" " time" " 0 "
- Starting time (ps) (default: don't change)
-
-.BI "\-timestep" " time" " 0 "
- Change time step between input frames (ps)
-
-.BI "\-pbc" " enum" " none"
- PBC treatment (see help text for full description): \fB none\fR, \fB mol\fR, \fB res\fR, \fB atom\fR, \fB nojump\fR, \fB cluster\fR or \fB whole\fR
-
-.BI "\-ur" " enum" " rect"
- Unit\-cell representation: \fB rect\fR, \fB tric\fR or \fB compact\fR
-
-.BI "\-[no]center" "no "
- Center atoms in box
-
-.BI "\-boxcenter" " enum" " tric"
- Center for \-pbc and \-center: \fB tric\fR, \fB rect\fR or \fB zero\fR
-
-.BI "\-box" " vector" " 0 0 0"
- Size for new cubic box (default: read from input)
-
-.BI "\-clustercenter" " vector" " 0 0 0"
- Optional starting point for pbc cluster option
-
-.BI "\-trans" " vector" " 0 0 0"
- All coordinates will be translated by trans. This can advantageously be combined with \-pbc mol \-ur compact.
-
-.BI "\-shift" " vector" " 0 0 0"
- All coordinates will be shifted by framenr*shift
-
-.BI "\-fit" " enum" " none"
- Fit molecule to ref structure in the structure file: \fB none\fR, \fB rot+trans\fR, \fB rotxy+transxy\fR, \fB translation\fR, \fB transxy\fR or \fB progressive\fR
-
-.BI "\-ndec" " int" " 3"
- Precision for .xtc and .gro writing in number of decimal places
-
-.BI "\-[no]vel" "yes "
- Read and write velocities if possible
-
-.BI "\-[no]force" "no "
- Read and write forces if possible
-
-.BI "\-trunc" " time" " \-1 "
- Truncate input trajectory file after this time (ps)
-
-.BI "\-exec" " string" " "
- Execute command for every output frame with the frame number as argument
-
-.BI "\-[no]app" "no "
- Append output
-
-.BI "\-split" " time" " 0 "
- Start writing new file when t MOD split = first time (ps)
-
-.BI "\-[no]sep" "no "
- Write each frame to a separate .gro, .g96 or .pdb file
-
-.BI "\-nzero" " int" " 0"
- If the \-sep flag is set, use these many digits for the file numbers and prepend zeros as needed
-
-.BI "\-dropunder" " real" " 0 "
- Drop all frames below this value
-
-.BI "\-dropover" " real" " 0 "
- Drop all frames above this value
-
-.BI "\-[no]conect" "no "
- Add conect records when writing \fB .pdb\fR files. Useful for visualization of non\-standard molecules, e.g. coarse grained ones
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH trjorder 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-trjorder - orders molecules according to their distance to a group
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3trjorder\fP
-.BI "\-f" " traj.xtc "
-.BI "\-s" " topol.tpr "
-.BI "\-n" " index.ndx "
-.BI "\-o" " ordered.xtc "
-.BI "\-nshell" " nshell.xvg "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-b" " time "
-.BI "\-e" " time "
-.BI "\-dt" " time "
-.BI "\-xvg" " enum "
-.BI "\-na" " int "
-.BI "\-da" " int "
-.BI "\-[no]com" ""
-.BI "\-r" " real "
-.BI "\-[no]z" ""
-.SH DESCRIPTION
-\&\fB trjorder\fR orders molecules according to the smallest distance
-\&to atoms in a reference group
-\&or on z\-coordinate (with option \fB \-z\fR).
-\&With distance ordering, it will ask for a group of reference
-\&atoms and a group of molecules. For each frame of the trajectory
-\&the selected molecules will be reordered according to the shortest
-\&distance between atom number \fB \-da\fR in the molecule and all the
-\&atoms in the reference group. The center of mass of the molecules can
-\&be used instead of a reference atom by setting \fB \-da\fR to 0.
-\&All atoms in the trajectory are written
-\&to the output trajectory.
-
-
-\&\fB trjorder\fR can be useful for e.g. analyzing the n waters closest to a
-\&protein.
-\&In that case the reference group would be the protein and the group
-\&of molecules would consist of all the water atoms. When an index group
-\&of the first n waters is made, the ordered trajectory can be used
-\&with any Gromacs program to analyze the n closest waters.
-\&
-
-
-\&If the output file is a \fB .pdb\fR file, the distance to the reference target
-\&will be stored in the B\-factor field in order to color with e.g. Rasmol.
-\&
-
-
-\&With option \fB \-nshell\fR the number of molecules within a shell
-\&of radius \fB \-r\fR around the reference group are printed.
-.SH FILES
-.BI "\-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "\-s" " topol.tpr"
-.B Input
- Structure+mass(db): tpr tpb tpa gro g96 pdb
-
-.BI "\-n" " index.ndx"
-.B Input, Opt.
- Index file
-
-.BI "\-o" " ordered.xtc"
-.B Output, Opt.
- Trajectory: xtc trr trj gro g96 pdb
-
-.BI "\-nshell" " nshell.xvg"
-.B Output, Opt.
- xvgr/xmgr file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 19"
- Set the nicelevel
-
-.BI "\-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "\-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "\-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
-.BI "\-xvg" " enum" " xmgrace"
- xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
-
-.BI "\-na" " int" " 3"
- Number of atoms in a molecule
-
-.BI "\-da" " int" " 1"
- Atom used for the distance calculation, 0 is COM
-
-.BI "\-[no]com" "no "
- Use the distance to the center of mass of the reference group
-
-.BI "\-r" " real" " 0 "
- Cutoff used for the distance calculation when computing the number of molecules in a shell around e.g. a protein
-
-.BI "\-[no]z" "no "
- Order molecules on z\-coordinate
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH wheel 1 "Thu 16 Oct 2008"
-.SH NAME
-wheel - plots helical wheels
-
-.B VERSION 4.0
-.SH SYNOPSIS
-\f3wheel\fP
-.BI "-f" " nnnice.dat "
-.BI "-o" " plot.eps "
-.BI "-[no]h" ""
-.BI "-nice" " int "
-.BI "-r0" " int "
-.BI "-rot0" " real "
-.BI "-T" " string "
-.BI "-[no]nn" ""
-.SH DESCRIPTION
-wheel plots a helical wheel representation of your sequence.The input sequence is in the .dat file where the first line contains
-the number of residues and each consecutive line contains a residuename.
-.SH FILES
-.BI "-f" " nnnice.dat"
-.B Input
- Generic data file
-
-.BI "-o" " plot.eps"
-.B Output
- Encapsulated PostScript (tm) file
-
-.SH OTHER OPTIONS
-.BI "-[no]h" "no "
- Print help info and quit
-
-.BI "-nice" " int" " 19"
- Set the nicelevel
-
-.BI "-r0" " int" " 1"
- The first residue number in the sequence
-
-.BI "-rot0" " real" " 0 "
- Rotate around an angle initially (90 degrees makes sense)
-
-.BI "-T" " string" " "
- Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)
-
-.BI "-[no]nn" "yes "
- Toggle numbers
-
+++ /dev/null
-.TH x2top 1 "Thu 16 Oct 2008"
-.SH NAME
-x2top - generates a primitive topology from coordinates
-
-.B VERSION 4.0
-.SH SYNOPSIS
-\f3x2top\fP
-.BI "-f" " conf.gro "
-.BI "-o" " out.top "
-.BI "-r" " out.rtp "
-.BI "-[no]h" ""
-.BI "-nice" " int "
-.BI "-ff" " string "
-.BI "-[no]v" ""
-.BI "-nexcl" " int "
-.BI "-[no]H14" ""
-.BI "-[no]alldih" ""
-.BI "-[no]remdih" ""
-.BI "-[no]pairs" ""
-.BI "-name" " string "
-.BI "-[no]pbc" ""
-.BI "-[no]pdbq" ""
-.BI "-[no]param" ""
-.BI "-[no]round" ""
-.BI "-kb" " real "
-.BI "-kt" " real "
-.BI "-kp" " real "
-.SH DESCRIPTION
-x2top generates a primitive topology from a coordinate file.
-The program assumes all hydrogens are present when defining
-the hybridization from the atom name and the number of bonds.
-The program can also make an rtp entry, which you can then add
-to the rtp database.
-
-
-When
-.B -param
-is set, equilibrium distances and angles
-and force constants will be printed in the topology for all
-interactions. The equilibrium distances and angles are taken
-from the input coordinates, the force constant are set with
-command line options.The force fields supported currently are:
-
-
-G43a1 GROMOS96 43a1 Forcefield (official distribution)
-
-
-oplsaa OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)
-
-
-G43b1 GROMOS96 43b1 Vacuum Forcefield (official distribution)
-
-
-gmx Gromacs Forcefield (a modified GROMOS87, see manual)
-
-
-G43a2 GROMOS96 43a2 Forcefield (development) (improved alkane dihedrals)
-
-
-The corresponding data files can be found in the library directory
-with names like ffXXXX.YYY. Check chapter 5 of the manual for more
-information about file formats. By default the forcefield selection
-is interactive, but you can use the
-.B -ff
-option to specify
-one of the short names above on the command line instead. In that
-case pdb2gmx just looks for the corresponding file.
-
-
-.SH FILES
-.BI "-f" " conf.gro"
-.B Input
- Structure file: gro g96 pdb tpr tpb tpa
-
-.BI "-o" " out.top"
-.B Output, Opt.
- Topology file
-
-.BI "-r" " out.rtp"
-.B Output, Opt.
- Residue Type file used by pdb2gmx
-
-.SH OTHER OPTIONS
-.BI "-[no]h" "no "
- Print help info and quit
-
-.BI "-nice" " int" " 0"
- Set the nicelevel
-
-.BI "-ff" " string" " oplsaa"
- Force field for your simulation. Type "select" for interactive selcection.
-
-.BI "-[no]v" "no "
- Generate verbose output in the top file.
-
-.BI "-nexcl" " int" " 3"
- Number of exclusions
-
-.BI "-[no]H14" "yes "
- Use 3rd neighbour interactions for hydrogen atoms
-
-.BI "-[no]alldih" "no "
- Generate all proper dihedrals
-
-.BI "-[no]remdih" "no "
- Remove dihedrals on the same bond as an improper
-
-.BI "-[no]pairs" "yes "
- Output 1-4 interactions (pairs) in topology file
-
-.BI "-name" " string" " ICE"
- Name of your molecule
-
-.BI "-[no]pbc" "yes "
- Use periodic boundary conditions.
-
-.BI "-[no]pdbq" "no "
- Use the B-factor supplied in a pdb file for the atomic charges
-
-.BI "-[no]param" "yes "
- Print parameters in the output
-
-.BI "-[no]round" "yes "
- Round off measured values
-
-.BI "-kb" " real" " 400000"
- Bonded force constant (kJ/mol/nm2)
-
-.BI "-kt" " real" " 400 "
- Angle force constant (kJ/mol/rad2)
-
-.BI "-kp" " real" " 5 "
- Dihedral angle force constant (kJ/mol/rad2)
-
-.SH KNOWN PROBLEMS
-\- The atom type selection is primitive. Virtually no chemical knowledge is used
-
-\- Periodic boundary conditions screw up the bonding
-
-\- No improper dihedrals are generated
-
-\- The atoms to atomtype translation table is incomplete (ffG43a1.n2t file in the $GMXLIB directory). Please extend it and send the results back to the GROMACS crew.
-
+++ /dev/null
-.TH xpm2ps 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
-.SH NAME
-xpm2ps - converts XPM matrices to encapsulated postscript (or XPM)
-
-.B VERSION 4.5.4-dev-20110404-bc5695c
-.SH SYNOPSIS
-\f3xpm2ps\fP
-.BI "\-f" " root.xpm "
-.BI "\-f2" " root2.xpm "
-.BI "\-di" " ps.m2p "
-.BI "\-do" " out.m2p "
-.BI "\-o" " plot.eps "
-.BI "\-xpm" " root.xpm "
-.BI "\-[no]h" ""
-.BI "\-[no]version" ""
-.BI "\-nice" " int "
-.BI "\-[no]w" ""
-.BI "\-[no]frame" ""
-.BI "\-title" " enum "
-.BI "\-[no]yonce" ""
-.BI "\-legend" " enum "
-.BI "\-diag" " enum "
-.BI "\-size" " real "
-.BI "\-bx" " real "
-.BI "\-by" " real "
-.BI "\-rainbow" " enum "
-.BI "\-gradient" " vector "
-.BI "\-skip" " int "
-.BI "\-[no]zeroline" ""
-.BI "\-legoffset" " int "
-.BI "\-combine" " enum "
-.BI "\-cmin" " real "
-.BI "\-cmax" " real "
-.SH DESCRIPTION
-\&\fB xpm2ps\fR makes a beautiful color plot of an XPixelMap file.
-\&Labels and axis can be displayed, when they are supplied
-\&in the correct matrix format.
-\&Matrix data may be generated by programs such as \fB do_dssp\fR, \fB g_rms\fR or
-\&\fB g_mdmat\fR.
-
-
-\&Parameters are set in the \fB .m2p\fR file optionally supplied with
-\&\fB \-di\fR. Reasonable defaults are provided. Settings for the \fI y\fR\-axis
-\&default to those for the \fI x\fR\-axis. Font names have a defaulting hierarchy:
-\&titlefont \- legendfont; titlefont \- (xfont \- yfont \- ytickfont)
-\&\- xtickfont, e.g. setting titlefont sets all fonts, setting xfont
-\&sets yfont, ytickfont and xtickfont.
-
-
-\&When no \fB .m2p\fR file is supplied, many settings are taken from
-\&command line options. The most important option is \fB \-size\fR,
-\&which sets the size of the whole matrix in postscript units.
-\&This option can be overridden with the \fB \-bx\fR and \fB \-by\fR
-\&options (and the corresponding parameters in the \fB .m2p\fR file),
-\&which set the size of a single matrix element.
-
-
-\&With \fB \-f2\fR a second matrix file can be supplied. Both matrix
-\&files will be read simultaneously and the upper left half of the
-\&first one (\fB \-f\fR) is plotted together with the lower right
-\&half of the second one (\fB \-f2\fR). The diagonal will contain
-\&values from the matrix file selected with \fB \-diag\fR.
-\&Plotting of the diagonal values can be suppressed altogether by
-\&setting \fB \-diag\fR to \fB none\fR.
-\&In this case, a new color map will be generated with
-\&a red gradient for negative numbers and a blue for positive.
-\&If the color coding and legend labels of both matrices are identical,
-\&only one legend will be displayed, else two separate legends are
-\&displayed.
-\&With \fB \-combine\fR, an alternative operation can be selected
-\&to combine the matrices. The output range is automatically set
-\&to the actual range of the combined matrix. This can be overridden
-\&with \fB \-cmin\fR and \fB \-cmax\fR.
-
-
-\&\fB \-title\fR can be set to \fB none\fR to suppress the title, or to
-\&\fB ylabel\fR to show the title in the Y\-label position (alongside
-\&the \fI y\fR\-axis).
-
-
-\&With the \fB \-rainbow\fR option, dull grayscale matrices can be turned
-\&into attractive color pictures.
-
-
-\&Merged or rainbowed matrices can be written to an XPixelMap file with
-\&the \fB \-xpm\fR option.
-.SH FILES
-.BI "\-f" " root.xpm"
-.B Input
- X PixMap compatible matrix file
-
-.BI "\-f2" " root2.xpm"
-.B Input, Opt.
- X PixMap compatible matrix file
-
-.BI "\-di" " ps.m2p"
-.B Input, Opt., Lib.
- Input file for mat2ps
-
-.BI "\-do" " out.m2p"
-.B Output, Opt.
- Input file for mat2ps
-
-.BI "\-o" " plot.eps"
-.B Output, Opt.
- Encapsulated PostScript (tm) file
-
-.BI "\-xpm" " root.xpm"
-.B Output, Opt.
- X PixMap compatible matrix file
-
-.SH OTHER OPTIONS
-.BI "\-[no]h" "no "
- Print help info and quit
-
-.BI "\-[no]version" "no "
- Print version info and quit
-
-.BI "\-nice" " int" " 0"
- Set the nicelevel
-
-.BI "\-[no]w" "no "
- View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
-
-.BI "\-[no]frame" "yes "
- Display frame, ticks, labels, title and legend
-
-.BI "\-title" " enum" " top"
- Show title at: \fB top\fR, \fB once\fR, \fB ylabel\fR or \fB none\fR
-
-.BI "\-[no]yonce" "no "
- Show y\-label only once
-
-.BI "\-legend" " enum" " both"
- Show legend: \fB both\fR, \fB first\fR, \fB second\fR or \fB none\fR
-
-.BI "\-diag" " enum" " first"
- Diagonal: \fB first\fR, \fB second\fR or \fB none\fR
-
-.BI "\-size" " real" " 400 "
- Horizontal size of the matrix in ps units
-
-.BI "\-bx" " real" " 0 "
- Element x\-size, overrides \fB \-size\fR (also y\-size when \fB \-by\fR is not set)
-
-.BI "\-by" " real" " 0 "
- Element y\-size
-
-.BI "\-rainbow" " enum" " no"
- Rainbow colors, convert white to: \fB no\fR, \fB blue\fR or \fB red\fR
-
-.BI "\-gradient" " vector" " 0 0 0"
- Re\-scale colormap to a smooth gradient from white {1,1,1} to {r,g,b}
-
-.BI "\-skip" " int" " 1"
- only write out every nr\-th row and column
-
-.BI "\-[no]zeroline" "no "
- insert line in \fB .xpm\fR matrix where axis label is zero
-
-.BI "\-legoffset" " int" " 0"
- Skip first N colors from \fB .xpm\fR file for the legend
-
-.BI "\-combine" " enum" " halves"
- Combine two matrices: \fB halves\fR, \fB add\fR, \fB sub\fR, \fB mult\fR or \fB div\fR
-
-.BI "\-cmin" " real" " 0 "
- Minimum for combination output
-
-.BI "\-cmax" " real" " 0 "
- Maximum for combination output
-
-.SH SEE ALSO
-.BR gromacs(7)
-
-More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.
+++ /dev/null
-.TH xrama 1 "Thu 16 Oct 2008"
-.SH NAME
-xrama - shows animated Ramachandran plots
-
-.B VERSION 4.0
-.SH SYNOPSIS
-\f3xrama\fP
-.BI "-f" " traj.xtc "
-.BI "-s" " topol.tpr "
-.BI "-[no]h" ""
-.BI "-nice" " int "
-.BI "-b" " time "
-.BI "-e" " time "
-.BI "-dt" " time "
-.SH DESCRIPTION
-xrama shows a Ramachandran movie, that is, it shows
-the Phi/Psi angles as a function of time in an X-Window.
-
-Static Phi/Psi plots for printing can be made with g_rama.
-
-
-Some of the more common X command line options can be used:
-
--bg, -fg change colors, -font fontname, changes the font.
-.SH FILES
-.BI "-f" " traj.xtc"
-.B Input
- Trajectory: xtc trr trj gro g96 pdb cpt
-
-.BI "-s" " topol.tpr"
-.B Input
- Run input file: tpr tpb tpa
-
-.SH OTHER OPTIONS
-.BI "-[no]h" "no "
- Print help info and quit
-
-.BI "-nice" " int" " 0"
- Set the nicelevel
-
-.BI "-b" " time" " 0 "
- First frame (ps) to read from trajectory
-
-.BI "-e" " time" " 0 "
- Last frame (ps) to read from trajectory
-
-.BI "-dt" " time" " 0 "
- Only use frame when t MOD dt = first time (ps)
-
PATTERN "Makefile*" EXCLUDE
PATTERN "CMake*" EXCLUDE
PATTERN "cmake*" EXCLUDE
- PATTERN "template_doc.c" EXCLUDE
- PATTERN "Template.mak" EXCLUDE
PATTERN "*~" EXCLUDE
+ PATTERN "template" EXCLUDE
)
-
-install(FILES template/CMakeLists.txt.template
- DESTINATION ${DATA_INSTALL_DIR}
- RENAME template/CMakeLists.txt
- COMPONENT data)
and molecules are not made whole in the output</dd>
</dl></dd>
-<dt><b>rlist: (1) [nm]</b></dt>
-<dd>cut-off distance for the short-range neighbor list</dd>
+<dt><b>rlist: (-1) [nm]</b></dt>
+<dd>cut-off distance for the short-range neighbor list, should be ≥ 0</dd>
<dt><b>rlistlong: (-1) [nm]</b></dt>
<dd>Cut-off distance for the long-range neighbor list.
<dt><b>rcoulomb-switch: (0) [nm]</b></dt>
<dd>where to start switching the Coulomb potential</dd>
-<dt><b>rcoulomb: (1) [nm]</b></dt>
-<dd>distance for the Coulomb <!--Idx-->cut-off<!--EIdx--></dd>
+<dt><b>rcoulomb: (-1) [nm]</b></dt>
+<dd>distance for the Coulomb <!--Idx-->cut-off<!--EIdx-->, should be ≥ 0</dd>
<dt><b>epsilon-r: (1)</b></dt>
<dd>The relative <!--Idx-->dielectric constant<!--EIdx-->.
<dt><b>rvdw-switch: (0) [nm]</b></dt>
<dd>where to start switching the LJ potential</dd>
-<dt><b>rvdw: (1) [nm]</b></dt>
-<dd>distance for the LJ or Buckingham <!--Idx-->cut-off<!--EIdx--></dd>
+<dt><b>rvdw: (-1) [nm]</b></dt>
+<dd>distance for the LJ or Buckingham <!--Idx-->cut-off<!--EIdx-->, should be ≥ 0</dd>
<dt><b>DispCorr:</b></dt>
<dd><dl compact></dd>
add_executable(template template.cpp)
target_link_libraries(template libgromacs)
+install(FILES CMakeLists.txt.template
+ DESTINATION ${DATA_INSTALL_DIR}/template
+ RENAME CMakeLists.txt
+ COMPONENT development)
+
+install(FILES README template.cpp Makefile.pkg
+ DESTINATION ${DATA_INSTALL_DIR}/template
+ COMPONENT development)
+
+install(FILES cmake/FindGROMACS.cmake
+ DESTINATION ${DATA_INSTALL_DIR}/template/cmake
+ COMPONENT development)
+
set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
endif(NOT CMAKE_BUILD_TYPE)
-
enable_language(C)
option(GMX_DOUBLE "Use double precision" OFF)
########################################################################
if (GMX_DOUBLE)
- set(LIBMD "libmd_d")
+ set(LIBGROMACS "libgmx_d")
else(GMX_DOUBLE)
- set(LIBMD "libmd")
+ set(LIBGROMACS "libgmx")
endif(GMX_DOUBLE)
-#only check for libmd, because it depends on libgmx
-FIND_PACKAGE(PkgConfig)
-#do not use REQUIRED here, we have a better error message then pkgconfig
-PKG_CHECK_MODULES(LIBMD ${LIBMD})
-if (NOT LIBMD_FOUND)
- message(FATAL_ERROR "${LIBMD} not found, source GMXRC.")
-endif (NOT LIBMD_FOUND)
-add_definitions( ${LIBMD_CFLAGS} )
-include_directories( ${LIBMD_INCLUDE_DIRS} )
-link_directories( ${LIBMD_LIBRARY_DIRS} )
+FIND_PACKAGE(GROMACS COMPONENTS ${LIBGROMACS} REQUIRED)
+if ("${GROMACS_VERSION_STRING}" VERSION_LESS "4.6" OR "${GROMACS_VERSION_STRING}" VERSION_GREATER "4.99")
+ message(FATAL_ERROR "This template works only with GROMACS 4.6")
+endif ("${GROMACS_VERSION_STRING}" VERSION_LESS "4.6" OR "${GROMACS_VERSION_STRING}" VERSION_GREATER "4.99")
+add_definitions( ${GROMACS_DEFINITIONS} )
+include_directories( ${GROMACS_INCLUDE_DIRS} )
########################################################################
# Specify install locations and which subdirectories to process #
set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
add_executable(template template.c)
-target_link_libraries(template ${LIBMD_LIBRARIES})
+target_link_libraries(template ${GROMACS_LIBRARIES})
#
# Copy this file to whatever directory you are using for your own software
#
+# Usage:
+# $ source /path/to/GMXRC
+# $ make -f Makefile.pkg
+#
#change the name of the program here
NAME=template
#what should be done by default
all: $(NAME)
-#if VOTCALDLIB is defined we add it to PKG_CONFIG_PATH
+#if GMXLDLIB is defined we add it to PKG_CONFIG_PATH
ifeq "$(origin GMXLDLIB)" "undefined"
$(error "GMXLDLIB not found, please source GMXRC")
else
endif
#get CPPFLAGS and LDFLAGS from pkg-config
-CPPFLAGS=`pkg-config --cflags libmd`
-LDFLAGS=`pkg-config --libs libmd`
+CPPFLAGS=`pkg-config --cflags libgmx`
+LDFLAGS=`pkg-config --libs libgmx`
#generate a list of object (.o) files
OBJS=$(patsubst %.c,%.o,$(NAME).c $(EXTRA_SRC))
-Once installed, this directory contains a Makefile and
-a small program that you could use as a template when
-writing your own analysis software.
+Once installed, this directory contains CMakelist.txt,
+Makefile.pkg and a small program that you could use as
+a template when writing your own analysis software.
-A Makefile.arch is created for each architecture you install
-with the correct paths and libraries. You will have to link
-(or copy) the correct makefile to "Makefile" or use the -f
-option to gmake in order to select a makefile.
+The CMakelist.txt can be used together with cmake to
+build the template program:
+$ source /path/to/GMXRC
+$ cmake /path/to/template
-----------------------------------------------------------
-
-If you are reading this in the distribution directory,
-there will be a Makefile.am which automake uses to
-create a Makefile.in which in turn is converted to
-a Makefile by the configure script. Note that this is
-NOT the template makefile - it is called Template.mak,
-and used to create Makefile.arch at build time.
+The Makefile.pkg can be used if cmake is unavailble. It
+makes use of pkg-config only to build the template program:
+$ source /path/to/GMXRC
+$ make -f Makefile.pkg
-You should NOT touch or copy Makefile.in unless you
-really know what you are doing - it is a template file
-used by the configure script to create the real Makefile.
+----------------------------------------------------------
-If you want to use automake and autoconf yourself, look
-in the contrib directory of the distribution.
+If you are reading this in the distribution directory,
+remember that CMakelist.txt.template will be renamed to
+CMakelist.txt during the installation.
--- /dev/null
+# - Finds parts of GROMACS
+# Find the native GROMACS compents headers and libraries.
+#
+# GROMACS_INCLUDE_DIRS - where to find GROMACS headers.
+# GROMACS_LIBRARIES - List of libraries when used by GROMACS.
+# GROMACS_FOUND - True if all GROMACS components were found.
+# GROMACS_DEFINITIONS - Extra definies needed by GROMACS
+# GROMACS_PKG - The name of the pkg-config package needed
+# GROMACS_VERSION - GROMACS lib interface version
+# GROMACS_MAJOR_VERSION - GROMACS lib interface major version
+# GROMACS_MINOR_VERSION - GROMACS lib interface minor version
+# GROMACS_PATCH_LEVEL - GROMACS lib interface patch level
+# GROMACS_VERSION_STRING - GROMACS lib interface version string (e.g. "4.5.3")
+#
+# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
+# Copyright 2012 The Gromacs Team
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+find_package(PkgConfig)
+list(LENGTH GROMACS_FIND_COMPONENTS GROMACS_NUM_COMPONENTS_WANTED)
+if(${GROMACS_NUM_COMPONENTS_WANTED} LESS 1)
+ message(FATAL_ERROR "find_package(GROMACS) needs to be supplied with the name of a GROMACS component for which it can search")
+elseif(${GROMACS_NUM_COMPONENTS_WANTED} GREATER 1)
+ message(FATAL_ERROR "We only support finding one GROMACS component at this point, go and implement it ;-)")
+elseif(${GROMACS_FIND_COMPONENTS} MATCHES "^lib(gmx|gromacs)(_d)?$")
+ set(GROMACS_PKG "${GROMACS_FIND_COMPONENTS}")
+ string(REGEX REPLACE "^lib(.*)" "\\1" GROMACS_LIBRARY_NAME "${GROMACS_PKG}")
+else()
+ message(FATAL_ERROR "We do not support finding ${GROMACS_FIND_COMPONENTS}, go and implement it ;-)")
+endif()
+
+if(GMX_DOUBLE AND NOT "${GROMACS_PKG}" MATCHES "_d$")
+ message(FATAL_ERROR "GMX_DOUBLE was true, but I was asked to find ${GROMACS_PKG} (without _d at the end) - illogical!")
+endif(GMX_DOUBLE AND NOT "${GROMACS_PKG}" MATCHES "_d$")
+if(NOT GMX_DOUBLE AND "${GROMACS_PKG}" MATCHES "_d$")
+ message(FATAL_ERROR "GMX_DOUBLE was false, but I was asked to find ${GROMACS_PKG} (with _d at the end) - illogical!")
+endif(NOT GMX_DOUBLE AND "${GROMACS_PKG}" MATCHES "_d$")
+
+pkg_check_modules(PC_GROMACS ${GROMACS_PKG})
+if (GMX_DOUBLE)
+ list(APPEND GMX_DEFS "-DGMX_DOUBLE")
+endif(GMX_DOUBLE)
+if (PC_GROMACS_CFLAGS_OTHER)
+ foreach(DEF ${PC_GROMACS_CFLAGS_OTHER})
+ if (${DEF} MATCHES "^-D")
+ list(APPEND GMX_DEFS ${DEF})
+ endif (${DEF} MATCHES "^-D")
+ endforeach(DEF)
+ list(REMOVE_DUPLICATES GMX_DEFS)
+endif (PC_GROMACS_CFLAGS_OTHER)
+set(GROMACS_DEFINITIONS "${GMX_DEFS}" CACHE STRING "extra GROMACS definitions")
+
+find_library(GROMACS_LIBRARY NAMES ${GROMACS_LIBRARY_NAME} HINTS ${PC_GROMACS_LIBRARY_DIRS} )
+if (GROMACS_LIBRARY)
+ if("${GROMACS_LIBRARY}" MATCHES "lib(gmx|gromacs)[^;]*\\.a")
+ if(PC_GROMACS_LIBRARIES)
+ list(REMOVE_ITEM PC_GROMACS_LIBRARIES ${GROMACS_LIBRARY_NAME})
+ foreach (LIB ${PC_GROMACS_LIBRARIES})
+ find_library(GROMACS_${LIB} NAMES ${LIB} HINTS ${PC_GROMACS_LIBRARY_DIRS} )
+ list(APPEND GMX_DEP_LIBRARIES ${GROMACS_${LIB}})
+ unset(GROMACS_${LIB} CACHE)
+ endforeach(LIB)
+ endif(PC_GROMACS_LIBRARIES)
+ if(PC_GROMACS_CFLAGS_OTHER)
+ foreach(LIB ${PC_GROMACS_CFLAGS_OTHER})
+ if (${LIB} MATCHES "thread")
+ find_package(Threads REQUIRED)
+ list(APPEND GMX_DEP_LIBRARIES ${CMAKE_THREAD_LIBS_INIT})
+ endif (${LIB} MATCHES "thread")
+ endforeach(LIB)
+ endif(PC_GROMACS_CFLAGS_OTHER)
+ set(GROMACS_DEP_LIBRARIES "${GMX_DEP_LIBRARIES}" CACHE FILEPATH "GROMACS depency libs (only needed for static (.a) ${GROMACS_LIBRARY}")
+ endif("${GROMACS_LIBRARY}" MATCHES "lib(gmx|gromacs)[^;]*\\.a")
+ include(CheckLibraryExists)
+ check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" GromacsVersion "" FOUND_GROMACS_VERSION)
+ if(NOT FOUND_GROMACS_VERSION)
+ message(FATAL_ERROR "Could not find GromacsVersion in ${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}, take look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong. If you don't have pkg-config installed you will most likely have to set GROMACS_LIBRARY and GROMACS_DEP_LIBRARY by hand which sets the GROMACS lib and its depencies (e.g. -DGROMACS_LIBRARY='/path/to/libgmx.so' -DGROMACS_DEP_LIBRARIES='/path/to/libblas.so;/path/to/libm.so') !")
+ endif(NOT FOUND_GROMACS_VERSION)
+ check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" init_mtop "" FOUND_GROMACS_INIT_MTOP)
+ if(NOT FOUND_GROMACS_INIT_MTOP)
+ message(FATAL_ERROR "Could not find init_mtop in the GROMACS library, take look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong. This most likely means that your GROMACS version is too old, we need at least GROMACS 4.0.7.")
+ endif(NOT FOUND_GROMACS_INIT_MTOP)
+ set(GROMACS_VERSION 40000)
+ check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" output_env_init "" FOUND_GROMACS_OUTPUT_ENV_INIT)
+ if(FOUND_GROMACS_OUTPUT_ENV_INIT)
+ set(GROMACS_VERSION 40500)
+ endif(FOUND_GROMACS_OUTPUT_ENV_INIT)
+ check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" init_domdec_vsites "" FOUND_GROMACS_INIT_DOMDEC_VSITES)
+ if(FOUND_GROMACS_INIT_DOMDEC_VSITES)
+ set(GROMACS_VERSION 50000)
+ endif(FOUND_GROMACS_INIT_DOMDEC_VSITES)
+ set(GROMACS_VERSION ${GROMACS_VERSION} CACHE STRING "GROMACS lib interface version")
+else(GROMACS_LIBRARY)
+ set(GROMACS_VERSION 40500)
+endif (GROMACS_LIBRARY)
+
+math(EXPR GROMACS_MAJOR_VERSION "${GROMACS_VERSION} / 10000")
+math(EXPR GROMACS_MINOR_VERSION "${GROMACS_VERSION} / 100 % 100")
+math(EXPR GROMACS_PATCH_LEVEL "${GROMACS_VERSION} % 100")
+set(GROMACS_VERSION_STRING "${GROMACS_MAJOR_VERSION}.${GROMACS_MINOR_VERSION}.${GROMACS_PATCH_LEVEL}")
+
+if ("${GROMACS_PKG}" MATCHES "libgmx")
+ if (${GROMACS_VERSION} EQUAL 40000)
+ find_path(GROMACS_INCLUDE_DIR tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
+ else(${GROMACS_VERSION} EQUAL 40000)
+ find_path(GROMACS_INCLUDE_DIR gromacs/tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
+ endif(${GROMACS_VERSION} EQUAL 40000)
+elseif("${GROMACS_PKG}" MATCHES "libgromacs")
+ find_path(GROMACS_INCLUDE_DIR gromacs/legacyheaders/tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
+endif("${GROMACS_PKG}" MATCHES "libgmx")
+
+set(GROMACS_LIBRARIES "${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" )
+set(GROMACS_INCLUDE_DIRS ${GROMACS_INCLUDE_DIR} )
+
+include(FindPackageHandleStandardArgs)
+# handle the QUIETLY and REQUIRED arguments and set GROMACS_FOUND to TRUE
+# if all listed variables are TRUE
+find_package_handle_standard_args(GROMACS DEFAULT_MSG GROMACS_LIBRARY GROMACS_INCLUDE_DIR)
+
+mark_as_advanced(GROMACS_INCLUDE_DIR GROMACS_LIBRARY GROMACS_DEFINITIONS GROMACS_PKG GROMACS_VERSION GROMACS_DEP_LIBRARIES)
configure_file(${CMAKE_CURRENT_SOURCE_DIR}/config.h.cmakein ${CMAKE_CURRENT_BINARY_DIR}/config.h)
+include(../cmake/BuildManPages.cmake)
if (BUILD_TESTING)
add_custom_target(tests)
if (GMX_BUILD_UNITTESTS)
(MPI or thread_mpi) */
#cmakedefine GMX_MPI
-/* Use threads for parallelization */
+/* Use threads_mpi for parallelization */
#cmakedefine GMX_THREAD_MPI
+/* Use OpenMP multithreading */
+#cmakedefine GMX_OPENMP
+
/* Use old threading (domain decomp force calc) code */
#cmakedefine GMX_THREAD_SHM_FDECOMP
if (temp == one)
{
/* bonds are constrainted. This may _not_ include bond constraints if they are lambda dependent */
- *dvdlambda = cbB-cbA;
+ *dvdlambda += cbB-cbA;
continue;
}
* But old code can not read a new entry that is present in the file
* (but can read a new format when new entries are not present).
*/
-static const int cpt_version = 13;
+static const int cpt_version = 14;
const char *est_names[estNR]=
{
*nnhpres = 0;
}
- if (*file_version >= 12)
+ if (*file_version >= 14)
{
do_cpt_int_err(xd,"# of total lambda states ",nlambda,list);
}
(1<<(estORIRE_DTAV+2)) |
(1<<(estORIRE_DTAV+3))));
}
- if (*file_version >= 12)
+ if (*file_version >= 14)
{
do_cpt_int_err(xd,"df history flags",flags_dfh,list);
} else {
perror(msg);
}
-#ifndef GMX_THREAD_MPI
+#ifdef GMX_LIB_MPI
{
int nnodes;
int noderank;
perror(msg);
}
-#ifdef GMX_THREAD_MPI
+#ifndef GMX_LIB_MPI
if (debug)
{
fflush(debug);
--- /dev/null
+/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+ *
+ *
+ * This source code is part of
+ *
+ * G R O M A C S
+ *
+ * GROningen MAchine for Chemical Simulations
+ *
+ * Written by the Gromacs development team under coordination of
+ * David van der Spoel, Berk Hess, and Erik Lindahl.
+ *
+ * This library is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2
+ * of the License, or (at your option) any later version.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org
+ *
+ * And Hey:
+ * Gnomes, ROck Monsters And Chili Sauce
+ */
+
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif
+
+#ifdef GMX_OPENMP
+#include <omp.h>
+#endif
+
+#include "gmx_omp.h"
+
+int gmx_omp_get_max_threads(void)
+{
+#ifdef GMX_OPENMP
+ return omp_get_max_threads();
+#else
+ return 1;
+#endif
+}
+
+
+int gmx_omp_get_thread_num(void)
+{
+#ifdef GMX_OPENMP
+ return omp_get_thread_num();
+#else
+ return 0;
+#endif
+}
+
+void gmx_omp_set_num_threads(int num_threads)
+{
+#ifdef GMX_OPENMP
+ omp_set_num_threads(num_threads);
+#else
+ return;
+#endif
+}
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel010_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel020_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel030_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel100_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel101_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel102_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel103_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel104_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel110_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel111_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel112_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel113_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel114_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel120_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel121_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel122_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel123_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel124_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel130_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel131_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel132_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel133_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel134_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel200_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel201_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel202_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel203_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
- float krsq;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
- float krsq;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel204_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
- float krsq;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
- float krsq;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
+ real krsq;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel210_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel211_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel212_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel213_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel214_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel220_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel221_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel222_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel223_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel224_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float krsq;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real krsq;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel230_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel231_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel232_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel233_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel234_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijD,fijR;
- float krsq;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijD,fijR;
+ real krsq;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel300_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float iq;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real iq;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float iq;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real iq;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel301_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float jq;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real jq;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float jq;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real jq;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel302_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel303_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float jq;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real jq;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float jq;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real jq;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel304_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel310_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel311_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel312_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel313_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel314_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel320_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel321_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel322_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel323_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel324_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel330_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel331_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float qO,qH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real qO,qH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel332_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel333_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float jq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real jq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx41,dy41,dz41,rsq41,rinv41;
- float qH,qM;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx41,dy41,dz41,rsq41,rinv41;
+ real qH,qM;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel334_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real qq,vcoul,vctot;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float ix4,iy4,iz4,fix4,fiy4,fiz4;
- float jx1,jy1,jz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float jx4,jy4,jz4,fjx4,fjy4,fjz4;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx24,dy24,dz24,rsq24,rinv24;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float dx34,dy34,dz34,rsq34,rinv34;
- float dx42,dy42,dz42,rsq42,rinv42;
- float dx43,dy43,dz43,rsq43,rinv43;
- float dx44,dy44,dz44,rsq44,rinv44;
- float qH,qM,qqMM,qqMH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real ix4,iy4,iz4,fix4,fiy4,fiz4;
+ real jx1,jy1,jz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real jx4,jy4,jz4,fjx4,fjy4,fjz4;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx24,dy24,dz24,rsq24,rinv24;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real dx34,dy34,dz34,rsq34,rinv34;
+ real dx42,dy42,dz42,rsq42,rinv42;
+ real dx43,dy43,dz43,rsq43,rinv43;
+ real dx44,dy44,dz44,rsq44,rinv44;
+ real qH,qM,qqMM,qqMH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel400_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float iq;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real iq;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float isai,isaj,isaprod,gbscale,vgb;
- float dvdasum,dvdatmp,dvdaj,fgb;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real isai,isaj,isaprod,gbscale,vgb;
+ real dvdasum,dvdatmp,dvdaj,fgb;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float iq;
- float qq,vcoul,vctot;
- float r,rt,eps,eps2;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real iq;
+ real qq,vcoul,vctot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float isai,isaj,isaprod,gbscale,vgb;
- float dvdasum,dvdatmp,dvdaj,fgb;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real isai,isaj,isaprod,gbscale,vgb;
+ real dvdasum,dvdatmp,dvdaj,fgb;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel410_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float isai,isaj,isaprod,gbscale,vgb;
- float dvdasum,dvdatmp,dvdaj,fgb;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real isai,isaj,isaprod,gbscale,vgb;
+ real dvdasum,dvdatmp,dvdaj,fgb;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float isai,isaj,isaprod,gbscale,vgb;
- float dvdasum,dvdatmp,dvdaj,fgb;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real isai,isaj,isaprod,gbscale,vgb;
+ real dvdasum,dvdatmp,dvdaj,fgb;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel420_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float isai,isaj,isaprod,gbscale,vgb;
- float dvdasum,dvdatmp,dvdaj,fgb;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real isai,isaj,isaprod,gbscale,vgb;
+ real dvdasum,dvdatmp,dvdaj,fgb;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float isai,isaj,isaprod,gbscale,vgb;
- float dvdasum,dvdatmp,dvdaj,fgb;
- float Vvdwexp,br;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,cexp1,cexp2;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real isai,isaj,isaprod,gbscale,vgb;
+ real dvdasum,dvdatmp,dvdaj,fgb;
+ real Vvdwexp,br;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,cexp1,cexp2;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel430_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float isai,isaj,isaprod,gbscale,vgb;
- float dvdasum,dvdatmp,dvdaj,fgb;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real isai,isaj,isaprod,gbscale,vgb;
+ real dvdasum,dvdatmp,dvdaj,fgb;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float iq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real iq;
+ real qq,vcoul,vctot;
int nti;
int tj;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float fijD,fijR;
- float isai,isaj,isaprod,gbscale,vgb;
- float dvdasum,dvdatmp,dvdaj,fgb;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float jx1,jy1,jz1;
- float dx11,dy11,dz11,rsq11,rinv11;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real fijD,fijR;
+ real isai,isaj,isaprod,gbscale,vgb;
+ real dvdasum,dvdatmp,dvdaj,fgb;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real jx1,jy1,jz1;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int i,j;
PI("nstdhdl",fep->nstdhdl);
- PI("init-fep_state",fep->init_fep_state);
+ PI("init-lambda-state",fep->init_fep_state);
PR("init-lambda",fep->init_lambda);
PR("delta-lambda",fep->delta_lambda);
if (!bMDPformat)
PI("sc-power",fep->sc_power);
PR("sc-r-power",fep->sc_r_power);
PR("sc-sigma",fep->sc_sigma);
- PR("sc-sigma_min",fep->sc_sigma_min);
+ PR("sc-sigma-min",fep->sc_sigma_min);
PS("separate-dhdl-file", SEPDHDLFILETYPE(fep->separate_dhdl_file));
PS("dhdl-derivatives", DHDLDERIVATIVESTYPE(fep->dhdl_derivatives));
PI("dh-hist-size", fep->dh_hist_size);
fprintf(out,".TH %s 1 \"%s\" \"\" \"GROMACS suite, %s\"\n",program,mydate(tmp,255,FALSE),GromacsVersion());
fprintf(out,".SH NAME\n");
- fprintf(out,"%s\n",program);
+ fprintf(out,"%s@DESC@\n\n",program);
fprintf(out,".B %s\n",GromacsVersion());
fprintf(out,".SH SYNOPSIS\n");
set_warning_line(wi,mdparin,-1);
/* BASIC CUT-OFF STUFF */
+ if (ir->rcoulomb < 0)
+ {
+ warning_error(wi,"rcoulomb should be >= 0");
+ }
+ if (ir->rvdw < 0)
+ {
+ warning_error(wi,"rvdw should be >= 0");
+ }
+ if (ir->rlist < 0)
+ {
+ warning_error(wi,"rlist should be >= 0");
+ }
if (ir->rlist == 0 ||
!((EEL_MIGHT_BE_ZERO_AT_CUTOFF(ir->coulombtype) && ir->rcoulomb > ir->rlist) ||
(EVDW_MIGHT_BE_ZERO_AT_CUTOFF(ir->vdwtype) && ir->rvdw > ir->rlist))) {
EETYPE("pbc", ir->ePBC, epbc_names);
EETYPE("periodic-molecules", ir->bPeriodicMols, yesno_names);
CTYPE ("nblist cut-off");
- RTYPE ("rlist", ir->rlist, 1.0);
+ RTYPE ("rlist", ir->rlist, -1);
CTYPE ("long-range cut-off for switched potentials");
RTYPE ("rlistlong", ir->rlistlong, -1);
EETYPE("coulombtype", ir->coulombtype, eel_names);
CTYPE ("cut-off lengths");
RTYPE ("rcoulomb-switch", ir->rcoulomb_switch, 0.0);
- RTYPE ("rcoulomb", ir->rcoulomb, 1.0);
+ RTYPE ("rcoulomb", ir->rcoulomb, -1);
CTYPE ("Relative dielectric constant for the medium and the reaction field");
RTYPE ("epsilon-r", ir->epsilon_r, 1.0);
RTYPE ("epsilon-rf", ir->epsilon_rf, 0.0);
EETYPE("vdw-type", ir->vdwtype, evdw_names);
CTYPE ("cut-off lengths");
RTYPE ("rvdw-switch", ir->rvdw_switch, 0.0);
- RTYPE ("rvdw", ir->rvdw, 1.0);
+ RTYPE ("rvdw", ir->rvdw, -1);
CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
EETYPE("DispCorr", ir->eDispCorr, edispc_names);
CTYPE ("Extension of the potential lookup tables beyond the cut-off");
--- /dev/null
+/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+ *
+ *
+ * This source code is part of
+ *
+ * G R O M A C S
+ *
+ * GROningen MAchine for Chemical Simulations
+ *
+ * Written by the Gromacs development team under coordination of
+ * David van der Spoel, Berk Hess, and Erik Lindahl.
+ *
+ * This library is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2
+ * of the License, or (at your option) any later version.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org
+ *
+ * And Hey:
+ * GROup of MAchos and Cynical Suckers
+ */
+
+#ifndef GMX_OMP_H
+#define GMX_OMP_H
+
+/* This module defines wrappers for OpenMP API functions and enables compiling
+ * code even when OpenMP is turned off in the build system.
+ * Therfore, OpenMP API functions should always be used through these wrappers
+ * and omp.h should never be directly included. Instead, this header should be
+ * used whnever OpenMP API functions are needed.
+ */
+
+/*! Sets the number of threads in subsequent parallel regions, unless overridden
+ * by a num_threads clause. Acts as a wrapper for omp_get_max_threads(void). */
+int gmx_omp_get_max_threads(void);
+
+/*! Returns the thread number of the thread executing within its thread team.
+ * Acts as a warpper for omp_get_thread_num(void). */
+int gmx_omp_get_thread_num(void);
+
+/*! Returns an integer that is equal to or greater than the number of threads
+ * that would be available if a parallel region without num_threads were
+ * defined at that point in the code. Acts as a wapepr for omp_set_num_threads(void). */
+void gmx_omp_set_num_threads(int num_threads);
+
+#endif /* GMX_OMP_H */
#endif
#ifdef GMX_OPENMP
+/* TODO: Do we still need this? Are we still planning ot use fftw + OpenMP? */
#define FFT5D_THREADS
#endif
#ifdef FFT5D_THREADS
-#include <omp.h>
+#include "gmx_omp.h"
/* requires fftw compiled with openmp */
/* #define FFT5D_FFTW_THREADS (now set by cmake) */
#endif
if( (getenv("GMX_DISABLE_ACCELERATION") != NULL) || (getenv("GMX_NOOPTIMIZEDKERNELS") != NULL) )
{
fr->use_acceleration = FALSE;
- fprintf(fp,
- "\nFound environment variable GMX_DISABLE_ACCELERATION.\n"
- "Disabling all architecture-specific (e.g. SSE2/SSE4/AVX) routines.\n\n");
+ if (fp != NULL)
+ {
+ fprintf(fp,
+ "\nFound environment variable GMX_DISABLE_ACCELERATION.\n"
+ "Disabling all architecture-specific (e.g. SSE2/SSE4/AVX) routines.\n\n");
+ }
}
/* Check if we can/should do all-vs-all kernels */
pr_ebin(log,md->ebin,md->ifvir,9,3,mode,FALSE);
fprintf(log,"\n");
}
- fprintf(log," Total Virial (%s)\n",unit_energy);
- pr_ebin(log,md->ebin,md->ivir,9,3,mode,FALSE);
- fprintf(log,"\n");
- fprintf(log," Pressure (%s)\n",unit_pres_bar);
- pr_ebin(log,md->ebin,md->ipres,9,3,mode,FALSE);
- fprintf(log,"\n");
+ if (md->bVir)
+ {
+ fprintf(log," Total Virial (%s)\n",unit_energy);
+ pr_ebin(log,md->ebin,md->ivir,9,3,mode,FALSE);
+ fprintf(log,"\n");
+ }
+ if (md->bPress)
+ {
+ fprintf(log," Pressure (%s)\n",unit_pres_bar);
+ pr_ebin(log,md->ebin,md->ipres,9,3,mode,FALSE);
+ fprintf(log,"\n");
+ }
fprintf(log," Total Dipole (%s)\n",unit_dipole_D);
pr_ebin(log,md->ebin,md->imu,3,3,mode,FALSE);
fprintf(log,"\n");
#include "tmpi.h"
#endif
-#ifdef GMX_OPENMP
-#include <omp.h>
-#endif
-
#include <stdio.h>
#include <string.h>
#include <math.h>
int argc, const char *const argv[])
: realBinaryName_(realBinaryName != NULL ? realBinaryName : ""),
fullInvokedProgram_(argc != 0 ? argv[0] : ""),
- programName_(Path::splitToPathAndFilename(fullInvokedProgram_).second),
- invariantProgramName_(programName_)
+ programName_(Path::splitToPathAndFilename(fullInvokedProgram_).second)
{
// Temporary hack to make things work on Windows while waiting for #950.
// Some places in the existing code expect to have DIR_SEPARATOR in all
std::replace(fullInvokedProgram_.begin(), fullInvokedProgram_.end(),
'/', '\\');
}
- invariantProgramName_ = stripSuffixIfPresent(invariantProgramName_, ".exe");
+ programName_ = stripSuffixIfPresent(programName_, ".exe");
+ invariantProgramName_ = programName_;
#ifdef GMX_BINARY_SUFFIX
invariantProgramName_ =
stripSuffixIfPresent(invariantProgramName_, GMX_BINARY_SUFFIX);
foreach(PROG ${NGMX_PROGRAMS})
add_executable(${PROG} ${PROG}.c ${NGMX_COMMON_SOURCE})
target_link_libraries(${PROG} libgromacs ${GMX_EXTRA_LIBRARIES} ${X11_LIBRARIES})
+ gmx_add_man_page(${PROG})
set_target_properties(${PROG} PROPERTIES OUTPUT_NAME "${PROG}${GMX_BINARY_SUFFIX}")
endforeach(PROG)
};
#define NFILE asize(fnm)
- CopyRight(stdout,argv[0]);
+ CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,0,NFILE,fnm,
0,NULL,asize(desc),desc,0,NULL,&oenv);
};
#define NFILE asize(fnm)
- CopyRight(stdout,argv[0]);
+ CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,PCA_CAN_TIME,NFILE,fnm,
0,NULL,asize(desc),desc,asize(bugs),bugs,&oenv);
file(GLOB PROTONATE_SOURCES g_protonate.c)
add_executable(g_protonate ${PROTONATE_SOURCES})
+gmx_add_man_page(g_protonate)
target_link_libraries(g_protonate ${GMX_EXTRA_LIBRARIES} libgromacs)
set_target_properties(g_protonate PROPERTIES OUTPUT_NAME "g_protonate${GMX_BINARY_SUFFIX}")
install(TARGETS g_protonate DESTINATION ${BIN_INSTALL_DIR} COMPONENT runtime)
file(GLOB X2TOP_SOURCES g_x2top.c nm2type.c)
add_executable(g_x2top ${X2TOP_SOURCES})
+gmx_add_man_page(g_x2top)
target_link_libraries(g_x2top ${GMX_EXTRA_LIBRARIES} libgromacs)
set_target_properties(g_x2top PROPERTIES OUTPUT_NAME "g_x2top${GMX_BINARY_SUFFIX}")
install(TARGETS g_x2top DESTINATION ${BIN_INSTALL_DIR} COMPONENT runtime)
"Dihedral angle force constant (kJ/mol/rad^2)" }
};
- CopyRight(stdout,argv[0]);
+ CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,0,NFILE,fnm,asize(pa),pa,
asize(desc),desc,asize(bugs),bugs,&oenv);
file(GLOB GMXCHECK_SOURCES gmxcheck.c tpbcmp.c)
add_executable(gmxcheck ${GMXCHECK_SOURCES})
+gmx_add_man_page(gmxcheck)
target_link_libraries(gmxcheck ${GMX_EXTRA_LIBRARIES} libgromacs)
set_target_properties(gmxcheck PROPERTIES OUTPUT_NAME "gmxcheck${GMX_BINARY_SUFFIX}")
install(TARGETS gmxcheck DESTINATION ${BIN_INSTALL_DIR} COMPONENT runtime)
"Last energy term to compare (if not given all are tested). It makes sense to go up until the Pressure." }
};
- CopyRight(stdout,argv[0]);
+ CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,0,NFILE,fnm,asize(pa),pa,
asize(desc),desc,0,NULL,&oenv);
file(GLOB GMXDUMP_SOURCES gmxdump.c)
add_executable(gmxdump ${GMXDUMP_SOURCES})
+gmx_add_man_page(gmxdump)
target_link_libraries(gmxdump ${GMX_EXTRA_LIBRARIES} libgromacs)
set_target_properties(gmxdump PROPERTIES OUTPUT_NAME "gmxdump${GMX_BINARY_SUFFIX}")
install(TARGETS gmxdump DESTINATION ${BIN_INSTALL_DIR} COMPONENT runtime)
file(GLOB GROMPP_SOURCES *.c)
add_executable(grompp ${GROMPP_SOURCES})
+gmx_add_man_page(grompp)
target_link_libraries(grompp ${GMX_EXTRA_LIBRARIES} libgromacs)
set_target_properties(grompp PROPERTIES OUTPUT_NAME "grompp${GMX_BINARY_SUFFIX}")
install(TARGETS grompp DESTINATION ${BIN_INSTALL_DIR} COMPONENT runtime)
"Renumber atomtypes and minimize number of atomtypes" }
};
- CopyRight(stdout,argv[0]);
+ CopyRight(stderr,argv[0]);
/* Initiate some variables */
snew(ir,1);
add_library(fahcore ${MDRUN_SOURCES})
else(GMX_FAHCORE)
add_executable(mdrun ${MDRUN_SOURCES})
+ gmx_add_man_page(mdrun)
target_link_libraries(mdrun ${GMX_EXTRA_LIBRARIES} libgromacs ${GMX_OPENMM_LIBRARIES})
set_target_properties(mdrun PROPERTIES OUTPUT_NAME "mdrun${GMX_BINARY_SUFFIX}")
install(TARGETS mdrun DESTINATION ${BIN_INSTALL_DIR} COMPONENT mdrun)
#include "membed.h"
#include "macros.h"
+#include "gmx_omp.h"
+
#ifdef GMX_LIB_MPI
#include <mpi.h>
#endif
#include "md_openmm.h"
#endif
-#ifdef GMX_OPENMP
-#include <omp.h>
-#endif
-
typedef struct {
gmx_integrator_t *func;
{
cpu_set_t mask;
CPU_ZERO(&mask);
- core+=omp_get_thread_num();
+ core+=gmx_omp_get_thread_num();
CPU_SET(core,&mask);
sched_setaffinity((pid_t) syscall (SYS_gettid),sizeof(cpu_set_t),&mask);
}
file(GLOB PDB2GMX_SOURCES *.c)
add_executable(pdb2gmx ${PDB2GMX_SOURCES})
+gmx_add_man_page(pdb2gmx)
target_link_libraries(pdb2gmx ${GMX_EXTRA_LIBRARIES} libgromacs)
set_target_properties(pdb2gmx PROPERTIES OUTPUT_NAME "pdb2gmx${GMX_BINARY_SUFFIX}")
install(TARGETS pdb2gmx DESTINATION ${BIN_INSTALL_DIR} COMPONENT runtime)
file(GLOB TPBCONV_SOURCES tpbconv.c)
add_executable(tpbconv ${TPBCONV_SOURCES})
+gmx_add_man_page(tpbconv)
target_link_libraries(tpbconv ${GMX_EXTRA_LIBRARIES} libgromacs)
set_target_properties(tpbconv PROPERTIES OUTPUT_NAME "tpbconv${GMX_BINARY_SUFFIX}")
install(TARGETS tpbconv DESTINATION ${BIN_INSTALL_DIR} COMPONENT runtime)
};
int nerror = 0;
- CopyRight(stdout,argv[0]);
+ CopyRight(stderr,argv[0]);
/* Parse the command line */
parse_common_args(&argc,argv,0,NFILE,fnm,asize(pa),pa,
foreach(TOOL ${GMX_TOOLS_PROGRAMS} ${GMX_TOOLS_PROGRAMS_NOT_FOR_INSTALLATION})
add_executable(${TOOL} ${TOOL}.c)
+ gmx_add_man_page(${TOOL})
target_link_libraries(${TOOL} gmxana)
set_target_properties(${TOOL} PROPERTIES OUTPUT_NAME "${TOOL}${GMX_BINARY_SUFFIX}")
endforeach(TOOL ${GMX_TOOLS_PROGRAMS})
#include "smalloc.h"
#include "vec.h"
#include "geminate.h"
+#include "gmx_omp.h"
-#ifdef DOUSEOPENMP
-#define HAVE_OPENMP
-#endif
-#ifdef HAVE_OPENMP
-#include <omp.h>
-#endif
/* The first few sections of this file contain functions that were adopted,
* and to some extent modified, by Erik Marklund (erikm[aT]xray.bmc.uu.se,
part3 = gem_cxmul(gamma, gem_cxmul(gem_cxadd(alpha, beta) , gem_cxsub(alpha, beta))); /* 3(1+2)(1-2) */
part4 = gem_cxmul(gem_cxsub(gamma, alpha), gem_cxmul(gem_cxsub(alpha, beta), gem_cxsub(beta, gamma))); /* (3-1)(1-2)(2-3) */
-#ifdef HAVE_OPENMP
#pragma omp parallel for \
private(i, tsqrt, oma, omb, omc, c1, c2, c3, c4), \
reduction(+:sumimaginary), \
default(shared), \
schedule(guided)
-#endif
for (i=0; i<manytimes; i++){
tsqrt = sqrt(time[i]);
oma = gem_comega(gem_cxrmul(alpha, tsqrt));
fixGemACF(GD->ctTheory, nFitPoints);
/* Removing a bunch of points from the log-part. */
-#ifdef HAVE_OPENMP
#pragma omp parallel for schedule(dynamic) \
firstprivate(nData, ctTheory, y, nFitPoints) \
private (i, iLog, r) \
reduction(+:residual2) \
default(shared)
-#endif
for(i=0; i<nFitPoints; i++)
{
iLog = GD->logtime[i];
#endif /* HAVE_LIBGSL */
#ifdef HAVE_LIBGSL
-#ifdef HAVE_OPENMP
- nThreads = omp_get_num_procs();
- omp_set_num_threads(nThreads);
+#ifdef GMX_OPENMP
+ nThreads = gmx_omp_get_max_threads();
+ gmx_omp_set_num_threads(nThreads);
fprintf(stdout, "We will be using %i threads.\n", nThreads);
#endif
#include <math.h>
/*#define HAVE_NN_LOOPS*/
-/* Set environment variable CFLAGS = "-fopenmp" when running
- * configure and define DOUSEOPENMP to make use of parallelized
- * calculation of autocorrelation function.
- * It also adds a new option -nthreads which sets the number of threads.
- * */
-/*#define DOUSEOPENMP*/
-
-#ifdef DOUSEOPENMP
-#define HAVE_OPENMP
-#include "omp.h"
-#endif
+
+#include "gmx_omp.h"
#include "statutil.h"
#include "copyrite.h"
{"n-n","n-n+1","n-n+2","n-n+3","n-n+4","n-n+5","n-n>6"};
#define MAXHH 4
-#ifdef HAVE_OPENMP
+#ifdef GMX_OPENMP
#define MASTER_THREAD_ONLY(threadNr) ((threadNr)==0)
#else
#define MASTER_THREAD_ONLY(threadNr) ((threadNr)==(threadNr))
/* Not found apparently. Add it to the list! */
/* printf("New shift found: %i,%i,%i\n",r[XX],r[YY],r[ZZ]); */
-/* Unfortunately this needs to be critical it seems. */
-#ifdef HAVE_OPENMP
#pragma omp critical
-#endif
{
if (!per->p2i) {
fprintf(stderr, "p2i not initialized. This shouldn't happen!\n");
E = 0;
hb->hbE.E[d][a][h][frame] = E;
-#ifdef HAVE_OPENMP
+
#pragma omp critical
-#endif
{
hb->hbE.Etot[frame] += E;
}
}
}
+
}
static void inc_nhbonds(t_donors *ddd,int d, int h)
k = 0;
if (hb->bHBmap) {
- if (hb->hbmap[id][ia] == NULL) {
- snew(hb->hbmap[id][ia],1);
- snew(hb->hbmap[id][ia]->h,hb->maxhydro);
- snew(hb->hbmap[id][ia]->g,hb->maxhydro);
+
+#pragma omp critical
+ {
+ if (hb->hbmap[id][ia] == NULL) {
+ snew(hb->hbmap[id][ia],1);
+ snew(hb->hbmap[id][ia]->h,hb->maxhydro);
+ snew(hb->hbmap[id][ia]->g,hb->maxhydro);
+ }
+ add_ff(hb,id,k,ia,frame,ihb,p);
}
- add_ff(hb,id,k,ia,frame,ihb,p);
}
/* Strange construction with frame >=0 is a relic from old code
"Ac(t)",
"Cc\\scontact,hb\\v{}\\z{}(t)",
"-dAc\\sfs\\v{}\\z{}/dt" };
- gmx_bool bNorm=FALSE;
+ gmx_bool bNorm=FALSE, bOMP=FALSE;
double nhb = 0;
int nhbi=0;
real *rhbex=NULL,*ht,*gt,*ght,*dght,*kt;
real *ct,*p_ct,tail,tail2,dtail,ct_fac,ght_fac,*cct;
const real tol = 1e-3;
int nframes = hb->nframes,nf;
- unsigned int **h,**g;
+ unsigned int **h=NULL,**g=NULL;
int nh,nhbonds,nhydro,ngh;
t_hbond *hbh;
PSTYPE p, *pfound = NULL, np;
t_E *E;
double *ctdouble, *timedouble, *fittedct;
double fittolerance=0.1;
+ int *dondata=NULL, thisThread;
enum {AC_NONE, AC_NN, AC_GEM, AC_LUZAR};
-
-#ifdef HAVE_OPENMP
- int *dondata=NULL, thisThread;
+#ifdef GMX_OPENMP
+ bOMP = TRUE;
+#else
+ bOMP = FALSE;
#endif
-
printf("Doing autocorrelation ");
/* Decide what kind of ACF calculations to do. */
if (bGemFit)
sprintf(legGem[(bBallistic ? 3:2)], "Ac\\s%s,fit\\v{}\\z{}(t)", gemType);
- } else {
+ }
+ else
+ {
acType = AC_LUZAR;
printf("according to the theory of Luzar and Chandler.\n");
}
nn = nframes/2;
- if (acType != AC_NN ||
-#ifndef HAVE_OPENMP
- TRUE
-#else
- FALSE
-#endif
- ) {
+ if (acType != AC_NN || bOMP) {
snew(h,hb->maxhydro);
snew(g,hb->maxhydro);
}
ngh = 0;
anhb = 0;
- /* ------------------------------------------------
- * I got tired of waiting for the acf calculations
- * and parallelized it with openMP
- * set environment variable CFLAGS = "-fopenmp" when running
- * configure and define DOUSEOPENMP to make use of it.
- */
-
-#ifdef HAVE_OPENMP /* ================================================= \
- * Set up the OpenMP stuff, |
- * like the number of threads and such |
- */
- if (acType != AC_LUZAR)
+ if (acType != AC_LUZAR && bOMP)
{
-/* #if (_OPENMP >= 200805) /\* =====================\ *\/ */
-/* nThreads = min((nThreads <= 0) ? INT_MAX : nThreads, omp_get_thread_limit()); */
-/* #else */
- nThreads = min((nThreads <= 0) ? INT_MAX : nThreads, omp_get_num_procs());
-/* #endif /\* _OPENMP >= 200805 ====================/ *\/ */
+ nThreads = min((nThreads <= 0) ? INT_MAX : nThreads, gmx_omp_get_max_threads());
- omp_set_num_threads(nThreads);
+ gmx_omp_set_num_threads(nThreads);
snew(dondata, nThreads);
for (i=0; i<nThreads; i++)
dondata[i] = -1;
fprintf(stderr, "%-7s", tmpstr);
}
}
- fprintf(stderr, "\n"); /* | */
- } /* | */
-#endif /* HAVE_OPENMP ===================================================/ */
+ fprintf(stderr, "\n");
+ }
/* Build the ACF according to acType */
#ifdef HAVE_NN_LOOPS
/* Here we're using the estimated energy for the hydrogen bonds. */
snew(ct,nn);
-#ifdef HAVE_OPENMP /* ==================================\ */
+
#pragma omp parallel \
private(i, j, k, nh, E, rhbex, thisThread), \
default(shared)
{
#pragma omp barrier
- thisThread = omp_get_thread_num();
+ thisThread = gmx_omp_get_thread_num();
rhbex = NULL;
-#endif /* ==============================================/ */
snew(rhbex, n2);
memset(rhbex, 0, n2*sizeof(real)); /* Trust no-one, not even malloc()! */
-#ifdef HAVE_OPENMP /* ################################################## \
- * #
- * #
- */
#pragma omp barrier
#pragma omp for schedule (dynamic)
-#endif
for (i=0; i<hb->d.nrd; i++) /* loop over donors */
{
-#ifdef HAVE_OPENMP /* ====== Write some output ======\ */
+ if (bOMP)
+ {
#pragma omp critical
+ {
+ dondata[thisThread] = i;
+ parallel_print(dondata, nThreads);
+ }
+ }
+ else
{
- dondata[thisThread] = i;
- parallel_print(dondata, nThreads);
+ fprintf(stderr, "\r %i", i);
}
-#else
- fprintf(stderr, "\r %i", i);
-#endif /* ===========================================/ */
for (j=0; j<hb->a.nra; j++) /* loop over acceptors */
{
low_do_autocorr(NULL,oenv,NULL,nframes,1,-1,&(rhbex),hb->time[1]-hb->time[0],
eacNormal,1,FALSE,bNorm,FALSE,0,-1,0,1);
-#ifdef HAVE_OPENMP
#pragma omp critical
-#endif
{
for(k=0; (k<nn); k++)
ct[k] += rhbex[k];
} /* i loop */
sfree(rhbex);
#pragma omp barrier
-#ifdef HAVE_OPENMP
- /* # */
- } /* End of parallel block # */
- /* ##############################################################/ */
- sfree(dondata);
-#endif
+ }
+
+ if (bOMP)
+ {
+ sfree(dondata);
+ }
+
normalizeACF(ct, NULL, nn);
snew(ctdouble, nn);
snew(timedouble, nn);
case AC_GEM:
snew(ct,2*n2);
memset(ct,0,2*n2*sizeof(real));
-#ifndef HAVE_OPENMP
+#ifndef GMX_OPENMP
fprintf(stderr, "Donor:\n");
#define __ACDATA ct
#else
#define __ACDATA p_ct
#endif
-#ifdef HAVE_OPENMP /* =========================================\
- * */
-#pragma omp parallel default(none) \
+#pragma omp parallel \
private(i, k, nh, hbh, pHist, h, g, n0, nf, np, j, m, \
pfound, poff, rHbExGem, p, ihb, mMax, \
thisThread, p_ct) \
- shared(hb, dondata, ct, nn, nThreads, n2, stderr, bNorm, \
- nframes, bMerge, bContact)
+ default(shared)
{ /* ########## THE START OF THE ENORMOUS PARALLELIZED BLOCK! ########## */
h = NULL;
g = NULL;
- thisThread = omp_get_thread_num();
+ thisThread = gmx_omp_get_thread_num();
snew(h,hb->maxhydro);
snew(g,hb->maxhydro);
mMax = INT_MIN;
/* I'm using a chunk size of 1, since I expect \
* the overhead to be really small compared \
* to the actual calculations \ */
-#pragma omp for schedule(dynamic,1) nowait /* \ */
-#endif /* HAVE_OPENMP =========================================/ */
-
+#pragma omp for schedule(dynamic,1) nowait
for (i=0; i<hb->d.nrd; i++) {
-#ifdef HAVE_OPENMP
+
+ if (bOMP)
+ {
#pragma omp critical
+ {
+ dondata[thisThread] = i;
+ parallel_print(dondata, nThreads);
+ }
+ }
+ else
{
- dondata[thisThread] = i;
- parallel_print(dondata, nThreads);
+ fprintf(stderr, "\r %i", i);
}
-#else
- fprintf(stderr, "\r %i", i);
-#endif
-
for (k=0; k<hb->a.nra; k++) {
for (nh=0; nh < ((bMerge || bContact) ? 1 : hb->d.nhydro[i]); nh++) {
hbh = hb->hbmap[i][k];
pHist = &(hb->per->pHist[i][k]);
if (ISHB(hbh->history[nh]) && pHist->len != 0) {
-/* No need for a critical section */
-/* #ifdef HAVE_OPENMP */
-/* #pragma omp critical */
-/* #endif */
{
h[nh] = hbh->h[nh];
g[nh] = hb->per->gemtype==gemAD ? hbh->g[nh] : NULL;
srenew(poff,np);
}
-/* This shouldn't have to be critical, right? */
-/* #ifdef HAVE_OPENMP */
-/* #pragma omp critical */
-/* #endif */
{
if (rHbExGem != NULL && rHbExGem[m] != NULL) {
/* This must be done, as this array was most likey
sfree(h);
sfree(g);
-#ifdef HAVE_OPENMP /* =======================================\ */
-#pragma omp critical
+
+ if (bOMP)
{
- for (i=0; i<nn; i++)
- ct[i] += p_ct[i];
+#pragma omp critical
+ {
+ for (i=0; i<nn; i++)
+ ct[i] += p_ct[i];
+ }
+ sfree(p_ct);
}
- sfree(p_ct);
} /* ########## THE END OF THE ENORMOUS PARALLELIZED BLOCK ########## */
- sfree(dondata);
-#endif /* HAVE_OPENMP =======================================/ */
+ if (bOMP)
+ {
+ sfree(dondata);
+ }
normalizeACF(ct, NULL, nn);
ffclose(fplog);
}
-#ifdef HAVE_OPENMP
/* sync_hbdata() updates the parallel t_hbdata p_hb using hb as template.
* It mimics add_frames() and init_frame() to some extent. */
static void sync_hbdata(t_hbdata *hb, t_hbdata *p_hb,
* even though the data its members point to will change,
* hence no need for re-syncing. */
}
-#endif
int gmx_hbond(int argc,char *argv[])
{
"Use reversible geminate recombination for the kinetics/thermodynamics calclations. See Markovitch et al., J. Chem. Phys 129, 084505 (2008) for details."},
{ "-diff", FALSE, etREAL, {&D},
"Dffusion coefficient to use in the reversible geminate recombination kinetic model. If negative, then it will be fitted to the ACF along with ka and kd."},
-#ifdef HAVE_OPENMP
+#ifdef GMX_OPENMP
{ "-nthreads", FALSE, etINT, {&nThreads},
"Number of threads used for the parallel loop over autocorrelations. nThreads <= 0 means maximum number of threads. Requires linking with OpenMP. The number of threads is limited by the number of processors (before OpenMP v.3 ) or environment variable OMP_THREAD_LIMIT (OpenMP v.3)"},
#endif
matrix box;
real t,ccut,dist=0.0,ang=0.0;
double max_nhb,aver_nhb,aver_dist;
- int h=0,i,j,k=0,l,start,end,id,ja,ogrp,nsel;
+ int h=0,i=0,j,k=0,l,start,end,id,ja,ogrp,nsel;
int xi,yi,zi,ai;
int xj,yj,zj,aj,xjj,yjj,zjj;
int xk,yk,zk,ak,xkk,ykk,zkk;
gmx_bool bSelected,bHBmap,bStop,bTwo,was,bBox,bTric;
- int *adist,*rdist;
+ int *adist,*rdist,*aptr,*rprt;
int grp,nabin,nrbin,bin,resdist,ihb;
char **leg;
- t_hbdata *hb;
+ t_hbdata *hb,*hbptr;
FILE *fp,*fpins=NULL,*fpnhb=NULL;
t_gridcell ***grid;
t_ncell *icell,*jcell,*kcell;
int threadNr=0;
gmx_bool bGem, bNN, bParallel;
t_gemParams *params=NULL;
- gmx_bool bEdge_yjj, bEdge_xjj;
+ gmx_bool bEdge_yjj, bEdge_xjj, bOMP;
- CopyRight(stdout,argv[0]);
+ t_hbdata **p_hb=NULL; /* one per thread, then merge after the frame loop */
+ int **p_adist=NULL, **p_rdist=NULL; /* a histogram for each thread. */
+
+#ifdef GMX_OPENMP
+ bOMP = TRUE;
+#else
+ bOMP = FALSE;
+#endif
+
+ CopyRight(stderr,argv[0]);
npargs = asize(pa);
ppa = add_acf_pargs(&npargs,pa);
gmx_fatal(FARGS,"Can not analyze contact between H and A: turn off -noda");
}
}
-
-#ifndef HAVE_LIBGSL
- /* Don't pollute stdout with information about external libraries.
- *
- * printf("NO GSL! Can't find and take away ballistic term in ACF without GSL\n.");
- */
-#endif
/* Initiate main data structure! */
bHBmap = (opt2bSet("-ac",NFILE,fnm) ||
opt2bSet("-hbm",NFILE,fnm) ||
bGem);
-#ifdef HAVE_OPENMP
- /* Same thing here. There is no reason whatsoever to write the specific version of
- * OpenMP used for compilation to stdout for normal usage.
- *
- * printf("Compiled with OpenMP (%i)\n", _OPENMP);
- */
-#endif
-
- /* if (bContact && bGem) */
- /* gmx_fatal(FARGS, "Can't do reversible geminate recombination with -contact yet."); */
-
if (opt2bSet("-nhbdist",NFILE,fnm)) {
const char *leg[MAXHH+1] = { "0 HBs", "1 HB", "2 HBs", "3 HBs", "Total" };
fpnhb = xvgropen(opt2fn("-nhbdist",NFILE,fnm),
bParallel = FALSE;
-#ifndef HAVE_OPENMP
+#ifndef GMX_OPENMP
#define __ADIST adist
#define __RDIST rdist
#define __HBDATA hb
-#else /* HAVE_OPENMP ================================================== \
+#else /* GMX_OPENMP ================================================== \
* Set up the OpenMP stuff, |
* like the number of threads and such |
* Also start the parallel loop. |
#define __ADIST p_adist[threadNr]
#define __RDIST p_rdist[threadNr]
#define __HBDATA p_hb[threadNr]
+#endif
+ if (bOMP)
+ {
+ bParallel = !bSelected;
- bParallel = !bSelected;
+ if (bParallel)
+ {
+ actual_nThreads = min((nThreads <= 0) ? INT_MAX : nThreads, gmx_omp_get_max_threads());
- if (bParallel)
- {
-/* #if (_OPENMP > 200805) */
-/* actual_nThreads = min((nThreads <= 0) ? INT_MAX : nThreads, omp_get_thread_limit()); */
-/* #else */
- actual_nThreads = min((nThreads <= 0) ? INT_MAX : nThreads, omp_get_num_procs());
-/* #endif */
- omp_set_num_threads(actual_nThreads);
- printf("Frame loop parallelized with OpenMP using %i threads.\n", actual_nThreads);
- fflush(stdout);
- }
- else
- {
- actual_nThreads = 1;
- }
+ gmx_omp_set_num_threads(actual_nThreads);
+ printf("Frame loop parallelized with OpenMP using %i threads.\n", actual_nThreads);
+ fflush(stdout);
+ }
+ else
+ {
+ actual_nThreads = 1;
+ }
- t_hbdata **p_hb; /* one per thread, then merge after the frame loop */
- int **p_adist, **p_rdist; /* a histogram for each thread. */
- snew(p_hb, actual_nThreads);
- snew(p_adist, actual_nThreads);
- snew(p_rdist, actual_nThreads);
- for (i=0; i<actual_nThreads; i++)
- {
- snew(p_hb[i], 1);
- snew(p_adist[i], nabin+1);
- snew(p_rdist[i], nrbin+1);
-
- p_hb[i]->max_frames = 0;
- p_hb[i]->nhb = NULL;
- p_hb[i]->ndist = NULL;
- p_hb[i]->n_bound = NULL;
- p_hb[i]->time = NULL;
- p_hb[i]->nhx = NULL;
-
- p_hb[i]->bHBmap = hb->bHBmap;
- p_hb[i]->bDAnr = hb->bDAnr;
- p_hb[i]->bGem = hb->bGem;
- p_hb[i]->wordlen = hb->wordlen;
- p_hb[i]->nframes = hb->nframes;
- p_hb[i]->maxhydro = hb->maxhydro;
- p_hb[i]->danr = hb->danr;
- p_hb[i]->d = hb->d;
- p_hb[i]->a = hb->a;
- p_hb[i]->hbmap = hb->hbmap;
- p_hb[i]->time = hb->time; /* This may need re-syncing at every frame. */
- p_hb[i]->per = hb->per;
+ snew(p_hb, actual_nThreads);
+ snew(p_adist, actual_nThreads);
+ snew(p_rdist, actual_nThreads);
+ for (i=0; i<actual_nThreads; i++)
+ {
+ snew(p_hb[i], 1);
+ snew(p_adist[i], nabin+1);
+ snew(p_rdist[i], nrbin+1);
+
+ p_hb[i]->max_frames = 0;
+ p_hb[i]->nhb = NULL;
+ p_hb[i]->ndist = NULL;
+ p_hb[i]->n_bound = NULL;
+ p_hb[i]->time = NULL;
+ p_hb[i]->nhx = NULL;
+
+ p_hb[i]->bHBmap = hb->bHBmap;
+ p_hb[i]->bDAnr = hb->bDAnr;
+ p_hb[i]->bGem = hb->bGem;
+ p_hb[i]->wordlen = hb->wordlen;
+ p_hb[i]->nframes = hb->nframes;
+ p_hb[i]->maxhydro = hb->maxhydro;
+ p_hb[i]->danr = hb->danr;
+ p_hb[i]->d = hb->d;
+ p_hb[i]->a = hb->a;
+ p_hb[i]->hbmap = hb->hbmap;
+ p_hb[i]->time = hb->time; /* This may need re-syncing at every frame. */
+ p_hb[i]->per = hb->per;
#ifdef HAVE_NN_LOOPS
- p_hb[i]->hbE = hb->hbE;
+ p_hb[i]->hbE = hb->hbE;
#endif
- p_hb[i]->nrhb = 0;
- p_hb[i]->nrdist = 0;
+ p_hb[i]->nrhb = 0;
+ p_hb[i]->nrdist = 0;
+ }
}
/* Make a thread pool here,
* instead of forking anew at every frame. */
#pragma omp parallel \
- private(i, j, h, ii, jj, hh, E, \
+ firstprivate(i) \
+ private(j, h, ii, jj, hh, E, \
xi, yi, zi, xj, yj, zj, threadNr, \
dist, ang, peri, icell, jcell, \
grp, ogrp, ai, aj, xjj, yjj, zjj, \
xk, yk, zk, ihb, id, resdist, \
- xkk, ykk, zkk, kcell, ak, k, bTric) \
- default(none) \
- shared(hb, p_hb, p_adist, p_rdist, actual_nThreads, \
- x, bBox, box, hbox, rcut, r2cut, rshell, \
- shatom, ngrid, grid, nframes, t, \
- bParallel, bNN, index, bMerge, bContact, \
- bTwo, bDA,ccut, abin, rbin, top, \
- bSelected, bDebug, stderr, nsel, \
- bGem, oenv, fnm, fpnhb, trrStatus, natoms, \
- status, nabin, nrbin, adist, rdist, debug)
+ xkk, ykk, zkk, kcell, ak, k, bTric, \
+ bEdge_xjj, bEdge_yjj) \
+ default(shared)
{ /* Start of parallel region */
- threadNr = omp_get_thread_num();
-#endif /* HAVE_OPENMP ================================================= */
+ threadNr = gmx_omp_get_thread_num();
+
do
{
+
bTric = bBox && TRICLINIC(box);
-#ifdef HAVE_OPENMP
- sync_hbdata(hb, p_hb[threadNr], nframes, t);
+ if (bOMP)
+ {
+ sync_hbdata(hb, p_hb[threadNr], nframes, t);
+ }
#pragma omp single
-#endif
{
build_grid(hb,x,x[shatom], bBox,box,hbox, (rcut>r2cut)?rcut:r2cut,
rshell, ngrid,grid);
if (hb->bDAnr)
count_da_grid(ngrid, grid, hb->danr[nframes]);
} /* omp single */
-#ifdef HAVE_OPENMP
- p_hb[threadNr]->time = hb->time; /* This pointer may have changed. */
-#endif
+
+ if (bOMP)
+ {
+ p_hb[threadNr]->time = hb->time; /* This pointer may have changed. */
+ }
+
if (bNN)
{
#ifdef HAVE_NN_LOOPS /* Unlock this feature when testing */
/* Loop over all atom pairs and estimate interaction energy */
-#ifdef HAVE_OPENMP /* ------- */
+
#pragma omp single
-#endif /* HAVE_OPENMP ------- */
{
addFramesNN(hb, nframes);
}
-#ifdef HAVE_OPENMP /* ---------------- */
+
#pragma omp barrier
#pragma omp for schedule(dynamic)
-#endif /* HAVE_OPENMP ---------------- */
for (i=0; i<hb->d.nrd; i++)
{
for(j=0;j<hb->a.nra; j++)
{
if (bSelected)
{
-#ifdef HAVE_OPENMP
+
#pragma omp single
-#endif
{
/* Do not parallelize this just yet. */
/* int ii; */
} /* if (bSelected) */
else
{
-#ifdef HAVE_OPENMP
+
#pragma omp single
{
-#endif
- if (bGem)
- calcBoxProjection(box, hb->per->P);
+ if (bGem)
+ calcBoxProjection(box, hb->per->P);
+
+ /* loop over all gridcells (xi,yi,zi) */
+ /* Removed confusing macro, DvdS 27/12/98 */
- /* loop over all gridcells (xi,yi,zi) */
- /* Removed confusing macro, DvdS 27/12/98 */
-#ifdef HAVE_OPENMP
}
/* The outer grid loop will have to do for now. */
#pragma omp for schedule(dynamic)
-#endif
for(xi=0; xi<ngrid[XX]; xi++)
for(yi=0; (yi<ngrid[YY]); yi++)
for(zi=0; (zi<ngrid[ZZ]); zi++) {
} /* for xi,yi,zi */
} /* if (bSelected) {...} else */
-#ifdef HAVE_OPENMP /* ---------------------------- */
+
/* Better wait for all threads to finnish using x[] before updating it. */
- k = nframes; /* */
-#pragma omp barrier /* */
-#pragma omp critical /* */
- { /* */
+ k = nframes;
+#pragma omp barrier
+#pragma omp critical
+ {
/* Sum up histograms and counts from p_hb[] into hb */
- { /* */
+ if (bOMP)
+ {
hb->nhb[k] += p_hb[threadNr]->nhb[k];
hb->ndist[k] += p_hb[threadNr]->ndist[k];
- for (j=0; j<max_hx; j++) /**/
+ for (j=0; j<max_hx; j++)
hb->nhx[k][j] += p_hb[threadNr]->nhx[k][j];
- } /* */
- } /* */
- /* */
+ }
+ }
+
/* Here are a handful of single constructs
* to share the workload a bit. The most
* important one is of course the last one,
* where there's a potential bottleneck in form
* of slow I/O. */
-#pragma omp single /* ++++++++++++++++, */
-#endif /* HAVE_OPENMP ----------------+------------*/
- { /* + */
- if (hb != NULL) /* */
- { /* + */
+#pragma omp barrier
+#pragma omp single
+ {
+ if (hb != NULL)
+ {
analyse_donor_props(opt2fn_null("-don",NFILE,fnm),hb,k,t,oenv);
- } /* + */
- } /* + */
-#ifdef HAVE_OPENMP /* + */
-#pragma omp single /* +++ +++ */
-#endif /* + */
- { /* + */
- if (fpnhb) /* + */
+ }
+ }
+
+#pragma omp single
+ {
+ if (fpnhb)
do_nhb_dist(fpnhb,hb,t);
- } /* + */
+ }
} /* if (bNN) {...} else + */
-#ifdef HAVE_OPENMP /* + */
-#pragma omp single /* +++ +++ */
-#endif /* + */
- { /* + */
+
+#pragma omp single
+ {
trrStatus = (read_next_x(oenv,status,&t,natoms,x,box));
- nframes++; /* + */
- } /* + */
-#ifdef HAVE_OPENMP /* +++++++++++++++++ */
+ nframes++;
+ }
+
#pragma omp barrier
-#endif
} while (trrStatus);
-#ifdef HAVE_OPENMP
-#pragma omp critical
+ if (bOMP)
{
- hb->nrhb += p_hb[threadNr]->nrhb;
- hb->nrdist += p_hb[threadNr]->nrdist;
- }
- /* Free parallel datastructures */
- sfree(p_hb[threadNr]->nhb);
- sfree(p_hb[threadNr]->ndist);
- sfree(p_hb[threadNr]->nhx);
+#pragma omp critical
+ {
+ hb->nrhb += p_hb[threadNr]->nrhb;
+ hb->nrdist += p_hb[threadNr]->nrdist;
+ }
+ /* Free parallel datastructures */
+ sfree(p_hb[threadNr]->nhb);
+ sfree(p_hb[threadNr]->ndist);
+ sfree(p_hb[threadNr]->nhx);
#pragma omp for
- for (i=0; i<nabin; i++)
- for (j=0; j<actual_nThreads; j++)
+ for (i=0; i<nabin; i++)
+
for (j=0; j<actual_nThreads; j++)
- adist[i] += p_adist[j][i];
+ adist[i] += p_adist[j][i];
#pragma omp for
- for (i=0; i<=nrbin; i++)
- for (j=0; j<actual_nThreads; j++)
- rdist[i] += p_rdist[j][i];
+ for (i=0; i<=nrbin; i++)
+
for (j=0; j<actual_nThreads; j++)
+ rdist[i] += p_rdist[j][i];
- sfree(p_adist[threadNr]);
- sfree(p_rdist[threadNr]);
+ sfree(p_adist[threadNr]);
+ sfree(p_rdist[threadNr]);
+ }
} /* End of parallel region */
- sfree(p_adist);
- sfree(p_rdist);
-#endif
+ if (bOMP)
+ {
+ sfree(p_adist);
+ sfree(p_rdist);
+ }
if(nframes <2 && (opt2bSet("-ac",NFILE,fnm) || opt2bSet("-life",NFILE,fnm)))
{
#include "physics.h"
#include "gmx_ana.h"
-#ifdef HAVE_LIBGSL
-#include <gsl/gsl_multimin.h>
-
enum { epAuf, epEuf, epAfu, epEfu, epNR };
enum { eqAif, eqEif, eqAfi, eqEfi, eqAui, eqEui, eqAiu, eqEiu, eqNR };
static char *eep[epNR] = { "Af", "Ef", "Au", "Eu" };
real *d2_replica;
} t_remd_data;
+#ifdef HAVE_LIBGSL
+#include <gsl/gsl_multimin.h>
+
static char *itoa(int i)
{
static char ptr[12];
fprintf(gp,"Chi2[%3d] = %8.2e\n",i,d->d2_replica[i]);
}
}
+#endif /*HAVE_LIBGSL*/
int gmx_kinetics(int argc,char *argv[])
{
parse_common_args(&argc,argv,PCA_CAN_VIEW | PCA_BE_NICE | PCA_TIME_UNIT,
NFILE,fnm,NPA,pa,asize(desc),desc,0,NULL,&oenv);
+#ifdef HAVE_LIBGSL
please_cite(stdout,"Spoel2006d");
if (cutoff < 0)
gmx_fatal(FARGS,"cutoff should be >= 0 (rather than %f)",cutoff);
view_all(oenv, NFILE, fnm);
thanx(stderr);
-
- return 0;
-}
-
#else
-int gmx_kinetics(int argc,char *argv[])
-{
fprintf(stderr,"This program should be compiled with the GNU scientific library. Please install the library and reinstall GROMACS.\n");
+#endif /*HAVE_LIBGSL*/
return 0;
}
-#endif
#include "matio.h"
#include "gmx_ana.h"
#include "nsfactor.h"
-
-#ifdef GMX_OPENMP
-#include <omp.h>
-#endif
-
+#include "gmx_omp.h"
int gmx_sans(int argc,char *argv[])
{
{ efXVG, "-pr", "pr", ffWRITE }
};
-#ifdef GMX_OPENMP
- nthreads = omp_get_max_threads();
-#endif
+ nthreads = gmx_omp_get_max_threads();
CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,PCA_BE_NICE,
check_mcover(mcover);
/* setting number of omp threads globaly */
-#ifdef GMX_OPENMP
- omp_set_num_threads(nthreads);
-#endif
+ gmx_omp_set_num_threads(nthreads);
+
/* Now try to parse opts for modes */
switch(emethod[0][0]) {
case 'd':
#include "strdb.h"
#include "vec.h"
#include "nsfactor.h"
-
-#ifdef GMX_OPENMP
-#include <omp.h>
-#endif
+#include "gmx_omp.h"
void check_binwidth(real binwidth) {
real smallest_bin=0.1;
}
rng=gmx_rng_init(seed);
#ifdef GMX_OPENMP
- nthreads = omp_get_max_threads();
+ nthreads = gmx_omp_get_max_threads();
snew(tgr,nthreads);
snew(trng,nthreads);
for(i=0;i<nthreads;i++){
}
#pragma omp parallel shared(tgr,trng,mc) private(tid,i,j)
{
- tid = omp_get_thread_num();
+ tid = gmx_omp_get_thread_num();
/* now starting parallel threads */
#pragma omp for
for(mc=0;mc<max;mc++) {
gmx_rng_destroy(rng);
} else {
#ifdef GMX_OPENMP
- nthreads = omp_get_max_threads();
+ nthreads = gmx_omp_get_max_threads();
/* Allocating memory for tgr arrays */
snew(tgr,nthreads);
for(i=0;i<nthreads;i++) {
}
#pragma omp parallel shared(tgr) private(tid,i,j)
{
- tid = omp_get_thread_num();
+ tid = gmx_omp_get_thread_num();
/* starting parallel threads */
#pragma omp for
for(i=0;i<isize;i++) {
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff