if(GMX_OPENMP)
find_package(OpenMP)
if(OPENMP_FOUND)
- set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
- set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
+ #- only set linker flag, if user didn't set them manual
+ #- cmake on windows doesn't support linker flags passed to target_link_libraries
+ # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
+ if(NOT (WIN32 AND NOT CYGWIN))
+ if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
+ set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
+ set(OpenMP_SHARED_LINKER_FLAGS "")
+ else()
+ if(NOT DEFINED OpenMP_LINKER_FLAGS)
+ set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
+ endif()
+ if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
+ set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
+ endif()
+ endif()
+ endif()
else(OPENMP_FOUND)
message(WARNING
"Compiler not supporting OpenMP. This might hurt your performance a lot, "
"Flags used by the compiler during all build types" FORCE)
set(CMAKE_EXE_LINKER_FLAGS
"${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
- CACHE STRING "Linker flags" FORCE)
+ CACHE STRING "Linker flags for creating executables" FORCE)
+ set(CMAKE_SHARED_LINKER_FLAGS
+ "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
+ CACHE STRING "Linker flags for creating shared libraries" FORCE)
endif (NOT DEFINED GROMACS_C_FLAGS_SET)
######################################
#Can be used to filter files at build time
#Usage: cmake -DINFILE=... -DOUTFILE=... [variables to replace] -P Filter.cmake
configure_file(${INFILE} ${OUTFILE})
+file(REMOVE ${INFILE})
endif()
#xyz is just an example. Any other molfile plugin could be used.
-#But some require extra link flags.
-find_library(VMDXYZPLUGIN NAME "xyzplugin${CMAKE_SHARED_LIBRARY_SUFFIX}"
+#But some require extra link flags. VMD uses ".so" even on Windows.
+find_library(VMDXYZPLUGIN NAME "xyzplugin.so"
PATHS ${VMD_PATHS})
if (VMDXYZPLUGIN)
thread_mpi/group.c thread_mpi/tmpi_init.c
thread_mpi/topology.c thread_mpi/list.c
thread_mpi/type.c thread_mpi/lock.c
- thread_mpi/numa_malloc.c thread_mpi/once.c )
- endif ()
+ thread_mpi/numa_malloc.c thread_mpi/once.c
+ thread_mpi/scan.c)
+ endif()
ENDMACRO(TMPI_GET_SOURCE_LIST)
include(FindThreads)
include(CheckCSourceCompiles)
-## Windows NUMA allocator
-#if (THREAD_WINDOWS)
-# check_c_source_compiles(
-# "#include <windows.h>
-# int main(void) { PROCESSOR_NUMBER a; return 0; }"
-# HAVE_PROCESSOR_NUMBER)
-# if(HAVE_PROCESSOR_NUMBER)
-# #add_definitions(-DTMPI_WINDOWS_NUMA_API)
-# set(TMPI_WINDOWS_NUMA_API 1)
-# endif(HAVE_PROCESSOR_NUMBER)
-#endif(THREAD_WINDOWS)
-
# option to set affinity
option(THREAD_MPI_SET_AFFINITY "Set thread affinity to a core if number of threads equal to number of hardware threads." ON)
mark_as_advanced(THREAD_MPI_SET_AFFINITY)
message(WARNING "Cannot compile CPU detection code, which means no optimization.")
message(STATUS "Compile output: ${GMX_DETECTCPU_COMPILE_OUTPUT}")
set(OUTPUT_TMP "None")
+ elseif(NOT GMX_DETECTCPU_RUN_ACC EQUAL 0)
+ message(WARNING "Cannot run CPU detection code, which means no optimization.")
+ message(STATUS "Run output: ${OUTPUT_TMP}")
+ set(OUTPUT_TMP "None")
endif(NOT GMX_DETECTCPU_COMPILED)
string(STRIP "@OUTPUT_TMP@" OUTPUT_ACC)
--- /dev/null
+For online Gromacs tutorials see http://www.gromacs.org/Documentation/Tutorials
\ No newline at end of file
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove impropers over the same bond as a proper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
-; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
- 1 5 9 2 1 3 1 0
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
+; bondtype angletype dihedraltype impropertype all_dih nrexcl HH14 bRemoveDih
+ 1 5 9 2 1 3 1 0
[ ALA ]
[ atoms ]
OH2 H1
OH2 H2
+[ HO4 ]
+; TIP4P
+ [ atoms ]
+ OW OWT4 0.00 0
+ HW1 HWT4 0.52 0
+ HW2 HWT4 0.52 0
+ MW MWT4 -1.04 0
+ [ bonds ]
+ OW HW1
+ OW HW2
+
[ SOD ]
[ atoms ]
SOD SOD 1.00 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 5 9 2 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 5 9 2 1 3 1 0
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 5 9 2 1 3 1 0
; study the parameter files of Encad.
;
[ bondedtypes ]
-; bonds angles dihedrals impropers all_dihedrals nrexcl keep_dihedrals_on_impropers
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
+; bonds angles dihedrals impropers all_dihedrals nrexcl bHH14 bRemoveDih
1 1 1 1 0 3 1
; study the parameter files of Encad.
;
[ bondedtypes ]
-; bonds angles dihedrals impropers all_dihedrals nrexcl keep_dihedrals_on_impropers
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
+; bonds angles dihedrals impropers all_dihedrals nrexcl bHH14 bRemoveDih
1 1 1 1 0 3 1
; GROningen MAchine for Chemical Simulation
;
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 1 2 0 3 0 1
; Gyas ROwers Mature At Cryogenic Speed
;
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 1 2 0 3 0 1
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
2 2 1 2 0 3 0 1
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
2 2 1 2 0 3 0 1
[ bondedtypes ]
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers
2 2 1 2
[ bondedtypes ]
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers
2 2 1 2
[ bondedtypes ]
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers
2 2 1 2
[ delete ]
H
+[ PGLU-NH ]
+[ replace ]
+CA opls_246 12.011 0.14
; you should use PME.
[ bondedtypes ]
-; Col 1: Type of bond
-; Col 2: Type of angles
-; Col 3: Type of proper dihedrals
-; Col 4: Type of improper dihedrals
-; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
-; Col 6: Number of excluded neighbors for nonbonded interactions
-; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
-; Col 8: Remove propers over the same bond as an improper if it is 1
+; Column 1 : default bondtype
+; Column 2 : default angletype
+; Column 3 : default proper dihedraltype
+; Column 4 : default improper dihedraltype
+; Column 5 : This controls the generation of dihedrals from the bonding.
+; All possible dihedrals are generated automatically. A value of
+; 1 here means that all these are retained. A value of
+; 0 here requires generated dihedrals be removed if
+; * there are any dihedrals on the same central atoms
+; specified in the residue topology, or
+; * there are other identical generated dihedrals
+; sharing the same central atoms, or
+; * there are other generated dihedrals sharing the
+; same central bond that have fewer hydrogen atoms
+; Column 6 : number of neighbors to exclude from non-bonded interactions
+; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
+; 0 = do not generate such
+; Column 8 : 1 = remove proper dihedrals if found centered on the same
+; bond as an improper dihedral
+; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 3 1 1 3 1 0
+++ /dev/null
-#!/bin/csh
-
-foreach testje ( water nmr1 nmr2 gmxdemo speptide )
-cd $testje
-\rm -f \#*\# *~ *.ps *.gz *.dat *.g87 *.hat *.tr? *.xtc *.edr *.ene *.xvg core *.log mdout.mdp *.tp? mon.out confout.gro deshuf.ndx output.*
-cd ..
-
-end
-
+++ /dev/null
-ATOM 1 N LYS 1 24.966 -0.646 22.314 1.00 32.74 1SRN 99
-ATOM 2 CA LYS 1 24.121 0.549 22.271 1.00 32.05 1SRN 100
-ATOM 3 C LYS 1 24.794 1.733 22.943 1.00 31.16 1SRN 101
-ATOM 4 O LYS 1 25.742 1.575 23.764 1.00 31.50 1SRN 102
-ATOM 5 CB LYS 1 22.812 0.323 23.047 1.00 33.09 1SRN 103
-ATOM 6 CG LYS 1 21.763 1.415 22.695 1.00 34.29 1SRN 104
-ATOM 7 CD LYS 1 20.497 1.124 23.561 1.00 34.93 1SRN 105
-ATOM 8 CE LYS 1 20.706 1.659 24.970 1.00 35.35 1SRN 106
-ATOM 9 NZ LYS 1 21.524 0.759 25.825 1.00 35.85 1SRN 107
-ATOM 10 N GLU 2 24.300 2.909 22.632 1.00 29.30 1SRN 108
-ATOM 11 CA GLU 2 24.858 4.145 23.207 1.00 27.38 1SRN 109
-ATOM 12 C GLU 2 24.567 4.201 24.693 1.00 26.12 1SRN 110
-ATOM 13 O GLU 2 23.398 4.051 25.038 1.00 26.39 1SRN 111
-ATOM 14 CB GLU 2 24.238 5.355 22.537 1.00 27.12 1SRN 112
-ATOM 15 CG GLU 2 24.775 6.731 22.894 1.00 26.16 1SRN 113
-ATOM 16 CD GLU 2 24.277 7.798 21.950 1.00 25.53 1SRN 114
-ATOM 17 OE1 GLU 2 23.087 7.974 21.734 1.00 25.09 1SRN 115
-ATOM 18 OE2 GLU 2 25.200 8.451 21.448 1.00 24.78 1SRN 116
-ATOM 19 N THR 3 25.608 4.399 25.499 1.00 24.80 1SRN 117
-ATOM 20 CA THR 3 25.475 4.513 26.954 1.00 23.26 1SRN 118
-ATOM 21 C THR 3 24.803 5.847 27.263 1.00 22.23 1SRN 119
-ATOM 22 O THR 3 24.805 6.756 26.419 1.00 22.26 1SRN 120
-ATOM 23 CB THR 3 26.857 4.478 27.708 1.00 23.53 1SRN 121
-ATOM 24 OG1 THR 3 27.581 5.698 27.276 1.00 23.39 1SRN 122
-ATOM 25 CG2 THR 3 27.750 3.260 27.496 1.00 23.71 1SRN 123
-ATOM 26 N ALA 4 24.316 6.023 28.470 1.00 20.81 1SRN 124
-ATOM 27 CA ALA 4 23.646 7.264 28.928 1.00 19.56 1SRN 125
-ATOM 28 C ALA 4 24.622 8.442 28.958 1.00 18.79 1SRN 126
-ATOM 29 O ALA 4 24.267 9.606 28.686 1.00 17.61 1SRN 127
-ATOM 30 CB ALA 4 23.015 7.064 30.281 1.00 19.62 1SRN 128
-ATOM 31 N ALA 5 25.824 8.089 29.315 1.00 18.22 1SRN 129
-ATOM 32 CA ALA 5 26.973 9.001 29.411 1.00 18.17 1SRN 130
-ATOM 33 C ALA 5 27.301 9.459 27.996 1.00 18.37 1SRN 131
-ATOM 34 O ALA 5 27.487 10.671 27.734 1.00 18.89 1SRN 132
-ATOM 35 CB ALA 5 28.136 8.252 30.019 1.00 17.83 1SRN 133
-ATOM 36 N ALA 6 27.347 8.474 27.100 1.00 17.91 1SRN 134
-ATOM 37 CA ALA 6 27.667 8.723 25.675 1.00 17.62 1SRN 135
-ATOM 38 C ALA 6 26.563 9.530 25.053 1.00 17.34 1SRN 136
-ATOM 39 O ALA 6 26.910 10.405 24.191 1.00 18.24 1SRN 137
-ATOM 40 CB ALA 6 28.009 7.493 24.904 1.00 17.09 1SRN 138
-ATOM 41 N LYS 7 25.331 9.253 25.468 1.00 16.74 1SRN 139
-ATOM 42 CA LYS 7 24.214 10.046 24.882 1.00 15.77 1SRN 140
-ATOM 43 C LYS 7 24.248 11.484 25.368 1.00 14.54 1SRN 141
-ATOM 44 O LYS 7 23.864 12.449 24.637 1.00 14.65 1SRN 142
-ATOM 45 CB LYS 7 22.873 9.453 25.223 1.00 15.88 1SRN 143
-ATOM 46 CG LYS 7 21.741 9.892 24.304 1.00 16.30 1SRN 144
-ATOM 47 CD LYS 7 20.430 9.673 25.048 1.00 15.98 1SRN 145
-ATOM 48 CE LYS 7 19.195 9.601 24.179 1.00 17.66 1SRN 146
-ATOM 49 NZ LYS 7 18.362 8.506 24.926 1.00 18.08 1SRN 147
-ATOM 50 N PHE 8 24.611 11.716 26.577 1.00 12.90 1SRN 148
-ATOM 51 CA PHE 8 24.684 13.122 27.093 1.00 11.39 1SRN 149
-ATOM 52 C PHE 8 25.642 13.925 26.270 1.00 11.71 1SRN 150
-ATOM 53 O PHE 8 25.432 15.007 25.725 1.00 11.29 1SRN 151
-ATOM 54 CB PHE 8 25.131 13.060 28.561 1.00 9.51 1SRN 152
-ATOM 55 CG PHE 8 25.203 14.394 29.198 1.00 8.62 1SRN 153
-ATOM 56 CD1 PHE 8 24.126 14.986 29.804 1.00 7.91 1SRN 154
-ATOM 57 CD2 PHE 8 26.452 15.039 29.163 1.00 7.74 1SRN 155
-ATOM 58 CE1 PHE 8 24.280 16.270 30.378 1.00 8.08 1SRN 156
-ATOM 59 CE2 PHE 8 26.616 16.300 29.751 1.00 7.25 1SRN 157
-ATOM 60 CZ PHE 8 25.504 16.901 30.351 1.00 6.96 1SRN 158
-ATOM 61 N GLU 9 26.898 13.337 26.165 1.00 11.99 1SRN 159
-ATOM 62 CA GLU 9 27.881 14.091 25.359 1.00 12.32 1SRN 160
-ATOM 63 C GLU 9 27.371 14.464 24.013 1.00 12.06 1SRN 161
-ATOM 64 O GLU 9 27.476 15.538 23.451 1.00 12.44 1SRN 162
-ATOM 65 CB GLU 9 29.091 13.150 25.107 1.00 12.85 1SRN 163
-ATOM 66 CG GLU 9 30.026 13.107 26.317 1.00 15.11 1SRN 164
-ATOM 67 CD GLU 9 30.913 11.894 26.266 1.00 15.07 1SRN 165
-ATOM 68 OE1 GLU 9 31.790 11.714 27.007 1.00 16.73 1SRN 166
-ATOM 69 OE2 GLU 9 30.618 11.126 25.332 1.00 15.20 1SRN 167
-ATOM 70 N ARG 10 26.718 13.468 23.337 1.00 12.46 1SRN 168
-ATOM 71 CA ARG 10 26.217 13.615 22.008 1.00 12.35 1SRN 169
-ATOM 72 C ARG 10 25.181 14.741 21.898 1.00 12.46 1SRN 170
-ATOM 73 O ARG 10 25.315 15.571 20.989 1.00 11.22 1SRN 171
-ATOM 74 CB ARG 10 25.543 12.364 21.390 1.00 12.36 1SRN 172
-ATOM 75 CG ARG 10 25.041 12.649 20.020 1.00 13.12 1SRN 173
-ATOM 76 CD ARG 10 24.583 11.429 19.284 1.00 13.43 1SRN 174
-ATOM 77 NE ARG 10 23.705 10.574 20.090 1.00 13.83 1SRN 175
-ATOM 78 CZ ARG 10 22.391 10.715 20.025 1.00 13.92 1SRN 176
-ATOM 79 NH1 ARG 10 21.597 9.973 20.783 1.00 14.58 1SRN 177
-ATOM 80 NH2 ARG 10 21.916 11.570 19.124 1.00 14.10 1SRN 178
-ATOM 81 N GLN 11 24.193 14.618 22.850 1.00 12.41 1SRN 179
-ATOM 82 CA GLN 11 23.137 15.655 22.818 1.00 12.90 1SRN 180
-ATOM 83 C GLN 11 23.542 16.942 23.484 1.00 12.41 1SRN 181
-ATOM 84 O GLN 11 22.862 17.924 23.011 1.00 11.85 1SRN 182
-ATOM 85 CB GLN 11 21.763 15.296 23.391 1.00 13.65 1SRN 183
-ATOM 86 CG GLN 11 21.537 13.847 23.729 1.00 16.01 1SRN 184
-ATOM 87 CD GLN 11 20.051 13.594 24.035 1.00 16.63 1SRN 185
-ATOM 88 OE1 GLN 11 19.210 13.643 23.132 1.00 17.16 1SRN 186
-ATOM 89 NE2 GLN 11 19.779 13.299 25.295 1.00 17.48 1SRN 187
-ATOM 90 N HIS 12 24.459 17.136 24.385 1.00 12.05 1SRN 188
-ATOM 91 CA HIS 12 24.725 18.429 24.940 1.00 12.48 1SRN 189
-ATOM 92 C HIS 12 26.072 19.049 24.947 1.00 12.89 1SRN 190
-ATOM 93 O HIS 12 26.138 20.232 25.394 1.00 12.54 1SRN 191
-ATOM 94 CB HIS 12 24.368 18.383 26.521 1.00 13.26 1SRN 192
-ATOM 95 CG HIS 12 22.979 17.885 26.681 1.00 13.16 1SRN 193
-ATOM 96 ND1 HIS 12 21.845 18.552 26.268 1.00 13.77 1SRN 194
-ATOM 97 CD2 HIS 12 22.549 16.744 27.261 1.00 13.98 1SRN 195
-ATOM 98 CE1 HIS 12 20.780 17.885 26.588 1.00 14.16 1SRN 196
-ATOM 99 NE2 HIS 12 21.188 16.738 27.201 1.00 14.44 1SRN 197
-ATOM 100 N MET 13 27.098 18.382 24.448 1.00 13.80 1SRN 198
-ATOM 101 CA MET 13 28.468 18.994 24.490 1.00 14.19 1SRN 199
-ATOM 102 C MET 13 28.829 19.578 23.143 1.00 15.23 1SRN 200
-ATOM 103 O MET 13 28.604 18.999 22.059 1.00 15.11 1SRN 201
-ATOM 104 CB MET 13 29.418 17.918 24.907 1.00 14.55 1SRN 202
-ATOM 105 CG MET 13 29.453 17.361 26.285 1.00 14.22 1SRN 203
-ATOM 106 SD MET 13 29.520 18.746 27.500 1.00 13.21 1SRN 204
-ATOM 107 CE MET 13 31.108 19.501 27.016 1.00 12.96 1SRN 205
-ATOM 108 O MET 13 29.395 20.806 23.182 1.00 16.24 1SRN 206
-END
-
-
-
-
-
+++ /dev/null
-#!/bin/csh
-
-# this is the demo molecule
-setenv MOL cpeptide
-
-####################
-### INTRODUCTION ###
-####################
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Welcome to the GROMACS demo.
-
-This is a script that takes about 10 min to run.
-
-In this demo we will demonstrate how to simulate Molecular
-Dynamics (MD) using the GROMACS software package.
-
-The demo will perform a complete molecular dynamics (MD) simulation
-of a small peptide in water. The only input file we need to do this
-is a pdb file of a small peptide.
-
-If you have any problems or remarks with respect to this demonstration,
-please mail to: gromacs@gromacs.org, or check the resources on
-our website http://www.gromacs.org.
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-echo -n "Press <enter>"
-set ans = $<
-
-#########################
-### CHECK ENVIRONMENT ###
-#########################
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Before we you can actually start the GROMACS demo, the programs
-must be present in your PATH. This might already be the case if
-they are linked to /usr/local/bin. If not, follow the instructions
-in the getting started section. If GROMACS is not installed
-properly on your computer, contact your system manager.
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-echo -n "Press <enter>"
-set ans = $<
-
-
-###############
-### PDB2GMX ###
-###############
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Before we can start any simulation we need a molecular toplogy
-file. This topology file ( .top extension ) is generated by the
-program pdb2gmx. The only input file of the pdb2gmx program is the pdb
-file of our peptide ( .pdb extension ).
-
-Because most pdb files do not contain all hydrogen atoms, the pdb2gmx
-program will also add them to our peptide. The output file which
-contains the structure of the peptide when hydrogen atoms are added is a
-GROMOS structure file ( .gro extension )
-
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo "You seem to have the DISPLAY variable is set, so we will"
- echo "pop up a window with the output of the pdb2gmx program"
-endif
-echo -n "Press <enter>"
-set ans = $<
-
-
-echo "Starting pdb2gmx"
-if ( $?DISPLAY ) then
- xterm -title pdb2gmx -sb -e tail +0f output.pdb2gmx &
-endif
-pdb2gmx -f ${MOL}.pdb -o ${MOL}.gro -p ${MOL}.top >& ! output.pdb2gmx << KOKO
-1
-1
-KOKO
-
-echo "pdb2gmx finished"
-echo -n "Press <enter>"
-set ans = $<
-
-##############
-### GENBOX ###
-##############
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Because a simulation of a peptide in vacuo is a bit unrealistic, we
-have to solvate our peptide in a box of water. genbox is the program
-we use to do this.
-
-The genbox program reads the peptide structure file and an input file
-containing the sizes of the desired water box. The output of genbox is
-a GROMOS structure file of a peptide solvated in a box of water. The
-genbox program also changes the topology file ( .top extension ) to
-include water. First we will use the program editconf to define the
-right box size for our system.
-
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo "The output of the genbox program should appear"
- echo "in a separate xterm window"
-endif
-
-echo -n "Press <enter>"
-set ans = $<
-
-echo "Starting editconf and genbox..."
-if ( $?DISPLAY ) then
- xterm -title genbox -sb -e tail +0f output.genbox &
-endif
-editconf -f ${MOL}.gro -o ${MOL}.gro -d 0.5 >& ! output.genbox
-
-genbox -cp ${MOL}.gro -cs -o ${MOL}_b4em.gro -p ${MOL}.top >>& ! output.genbox
-
-echo "editconf and genbox finished"
-echo -n "Press <enter>"
-set ans = $<
-
-##############
-### GROMPP ###
-##############
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-In principle we can start a molecular dynamics simulation now. However
-it is not very wise to do so, because our system is full of close
-contacts. These close contacts are mainly a result of the genbox
-program. The added solvent might have some close contacts with the
-peptide resulting in very high repulsive energies. If we would start a
-molecular dynamics (MD) simulation without energy minimisation the
-system would not be stable because of these high energies.
-
-The standard procedure to remove these close contacts is
-energy minimisation (EM). Energy minimisation slightly changes the
-coordinates of our system to remove high energies from our system.
-
-Before we can start the energy minimisation we have to preprocess all
-the input files with the GROMACS preprocessor named grompp. grompp
-preprocesses the topology file (.top), the structure file (.gro) and a
-parameter file (.mdp) resulting in a binary topology file (.tpr
-extension). This binary topology file contains all information for a
-simulation (in this case an energy minimisation).
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo "The output of the grompp program should appear"
- echo "in a separate xterm window"
-endif
-
-echo -n "Press <enter>"
-set ans = $<
-
-echo "generating energy minimisation parameter file..."
-cat > em.mdp << _EOF_
-title = ${MOL}
-cpp = /usr/bin/cpp
-define = -DFLEX_SPC
-constraints = none
-integrator = steep
-nsteps = 100
-nstlist = 10
-ns_type = grid
-rlist = 1.0
-rcoulomb = 1.0
-rvdw = 1.0
-;
-; Energy minimizing stuff
-;
-emtol = 1000.0
-emstep = 0.01
-_EOF_
-
-echo "Starting grompp..."
-if ( $?DISPLAY ) then
- xterm -title grompp -sb -e tail +0f output.grompp_em &
-endif
-grompp -f em -c ${MOL}_b4em -p ${MOL} -o ${MOL}_em >& ! output.grompp_em
-
-echo "grompp finished"
-echo -n "Press <enter>"
-set ans = $<
-
-################
-### MDRUN EM ###
-################
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Now the binary topology file is generated, we can start the energy
-minimisation (EM). The program which performs the EM is called
-mdrun. In fact all simulations are performed by the same program:
-mdrun.
-
-As the energy minimisation is running, watch the output of the
-program. The first number ( from left to right ) is the number of the
-iteration step. The second number is the step size, which gives an
-indication of the change in the system. The third number is the
-potential energy of the system. This number starts at a high value and
-rapidly drops down, and converges, to a large negative value.
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo "The output of the mdrun program should appear"
- echo "in a separate xterm window"
-endif
-
-echo -n "Press <enter>"
-set ans = $<
-
-echo "starting energy minimisation mdrun..."
-
-if ( $?DISPLAY ) then
- xterm -title mdrun -sb -e tail +0f output.mdrun_em &
-endif
-mdrun -nice 4 -s ${MOL}_em -o ${MOL}_em -c ${MOL}_b4pr -v >& ! output.mdrun_em
-
-echo "mdrun finished"
-echo -n "Press <enter>"
-set ans = $<
-
-#################
-### GROMPP PR ###
-#################
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Once all close contacts are removed from the system, we want to do
-molecular dynamics of the water molecules, and keep the peptide
-fixed. This is called position restrained (PR) MD.
-
-Position restrained MD keeps the peptide fixed and lets all water
-molecules equilibrate around the peptide in order to fill holes
-etc. that were not filled by the genbox program.
-
-We are first going to preprocess the input files to generate the
-binary topology. The input files are the topology file, the structure
-file ( output of the EM ) a parameter file, and an index file.
-
-By default our system is split into several groups. In this case we
-use two of those groups: Protein and SOL(vent). We use these groups to
-put position restraints on all the atoms of the peptide.
-
-The parameter file ( .mdp extension ) contains all information about
-the PR-MD like: step size, number of steps, temperature, etc. This
-parameter file also tells GROMACS what kind of simulation should be
-performed ( like EM, PR-MD and MD etc. )
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo "The output of the grompp program should appear"
- echo "in a separate xterm window"
-endif
-
-echo -n "Press <enter>"
-set ans = $<
-
-echo "generating parameter file..."
-cat > pr.mdp << _EOF_
-title = ${MOL} position restraining
-cpp = /usr/bin/cpp
-define = -DPOSRES
-constraints = all-bonds
-integrator = md
-dt = 0.002 ; ps !
-nsteps = 500 ; total 1.0 ps.
-nstcomm = 1
-nstxout = 10
-nstvout = 1000
-nstfout = 0
-nstlog = 10
-nstenergy = 10
-nstlist = 10
-ns_type = grid
-rlist = 1.0
-rcoulomb = 1.0
-rvdw = 1.0
-; Berendsen temperature coupling is on in two groups
-Tcoupl = berendsen
-tau_t = 0.1 0.1
-tc-grps = protein sol
-ref_t = 300 300
-; Pressure coupling is not on
-Pcoupl = no
-tau_p = 0.5
-compressibility = 4.5e-5
-ref_p = 1.0
-; Generate velocites is on at 300 K.
-gen_vel = yes
-gen_temp = 300.0
-gen_seed = 173529
-_EOF_
-
-
-echo "Starting grompp..."
-if ( $?DISPLAY ) then
- xterm -title grompp -sb -e tail +0f output.grompp_pr &
-endif
-grompp -f pr -c ${MOL}_b4pr -r ${MOL}_b4pr -p ${MOL} -o ${MOL}_pr >& ! output.grompp_pr
-echo "grompp finished"
-
-echo -n "Press <enter>"
-set ans = $<
-
-################
-### MDRUN PR ###
-################
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Now we start the position restrained molecular dynamics simulation. It
-is important to note that in this example the simulated time is too
-short (1 ps) to equilibrate our system completely, but that would simple take
-too much time ( about one day ).
-
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo "Because your DISPLAY variable is set, I will pop up a"
- echo "window with the output of the mdrun program"
-endif
-
-echo -n "Press <enter>"
-set ans = $<
-
-echo "starting mdrun..."
-if ( $?DISPLAY ) then
- xterm -title mdrun -sb -e tail +0f output.mdrun_pr &
-endif
-mdrun -nice 4 -s ${MOL}_pr -o ${MOL}_pr -c ${MOL}_b4md -v >& ! output.mdrun_pr
-
-echo "mdrun finished"
-echo -n "Press <enter>"
-set ans = $<
-
-#################
-### GROMPP MD ###
-#################
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Now our complete system is finally ready for the actual molecular
-dynamics simulation. We start again by preprocessing the input files
-by the grompp program to generate the binary topology file (.tpb/.tpr
-extension).
-
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo "The output of the grompp program should appear"
- echo "in a separate xterm window"
-endif
-
-echo -n "Press <enter>"
-set ans = $<
-
-echo "generating parameter file..."
-cat > md.mdp << _EOF_
-title = ${MOL} MD
-cpp = /usr/bin/cpp
-constraints = all-bonds
-integrator = md
-dt = 0.002 ; ps !
-nsteps = 5000 ; total 10.0 ps.
-nstcomm = 1
-nstxout = 50
-nstvout = 0
-nstfout = 0
-nstlist = 10
-ns_type = grid
-rlist = 1.0
-rcoulomb = 1.0
-rvdw = 1.0
-; Berendsen temperature coupling is on in two groups
-Tcoupl = berendsen
-tau_t = 0.1 0.1
-tc-grps = protein sol
-ref_t = 300 300
-; Pressure coupling is not on
-Pcoupl = no
-tau_p = 0.5
-compressibility = 4.5e-5
-ref_p = 1.0
-; Generate velocites is on at 300 K.
-gen_vel = yes
-gen_temp = 300.0
-gen_seed = 173529
-_EOF_
-
-echo "Starting grompp..."
-if ( $?DISPLAY ) then
- xterm -title grompp -sb -e tail +0f output.grompp_md &
-endif
-grompp -f md -c ${MOL}_b4md -p ${MOL} -o ${MOL}_md >& ! output.grompp_md
-
-echo "grompp finished"
-echo -n "Press <enter>"
-set ans = $<
-
-################
-### MDRUN MD ###
-################
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-Now we can start the MD simulation. Watch the number of steps
-increasing ( the total number of steps is 5000, for 10 ps ).
-
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo "The output of the mdrun program should appear"
- echo "in a separate xterm window"
-endif
-
-echo -n "Press <enter>"
-set ans = $<
-
-echo "starting mdrun..."
-if ( $?DISPLAY ) then
- xterm -title mdrun -sb -e tail +0f output.mdrun_md &
-endif
-mdrun -nice 4 -s ${MOL}_md -o ${MOL}_md -c ${MOL}_after_md -v >& ! output.mdrun_md
-
-echo "mdrun finished"
-echo -n "Press <enter>"
-set ans = $<
-
-############
-### NGMX ###
-############
-clear
-cat << _EOF_
------------------------------------------------------------------
------------------------------------------------------------------
-We are finished simulating, and we are going to view the calculated
-trajectory. The trajectory file ( .trr extension ) contains all
-coordinates, velocities and forces of all the atoms in our system.
-
-The next program we are going run is ngmx. ngmx is a very simple
-trajectory viewer.
-
-Once the ngmx program has been started you need to click on a few
-buttons to view your trajectory.
-
-1. Once the program has been started a dialog box shows up. Click on
-the box on the left of the word Protein. ( This means that we want to
-view the peptide ). Then click on the OK Button.
-
-2. Now we see the edges of the box with a line drawing of the peptide
-we just simulated.
-
-3. Select Animation in the Display menu. If you did this correctly, a
-dialog box at the bottom of the screen appears. This dialog box is
-used to move through your trajectory.
-
-4. Click on the FastForward button (two triangles pointing to the
-right) and watch the peptide moving.
------------------------------------------------------------------
------------------------------------------------------------------
-_EOF_
-
-if ( $?DISPLAY ) then
- echo Starting Trajectory viewer...
- ngmx -f ${MOL}_md -s ${MOL}_md &
-endif
-#last line
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
+++ /dev/null
-Pure Methanol - Yummie!
- 648
- 1MeOH Me1 1 1.090 1.374 0.894 -0.2255 0.0272 -0.0476
- 1MeOH O2 2 1.205 1.439 0.863 0.3805 -0.9040 0.2153
- 1MeOH H3 3 1.174 1.533 0.851 0.7376 -0.5702 1.7130
- 2MeOH Me1 4 0.880 2.217 2.107 -0.1916 0.3992 0.0637
- 2MeOH O2 5 0.942 2.338 2.101 0.1335 0.2004 -0.7912
- 2MeOH H3 6 1.041 2.331 2.089 0.0491 1.2251 -2.2802
- 3MeOH Me1 7 0.054 0.270 0.583 -0.2184 -0.4690 0.4337
- 3MeOH O2 8 0.106 0.156 0.637 -0.2226 -0.3379 0.7165
- 3MeOH H3 9 0.028 0.124 0.691 0.5781 -0.5174 1.7865
- 4MeOH Me1 10 1.153 2.054 1.209 -0.1455 0.0333 -0.2640
- 4MeOH O2 11 1.247 2.087 1.115 0.1360 -0.7813 -0.2767
- 4MeOH H3 12 1.296 2.014 1.069 2.0390 0.1305 0.1966
- 5MeOH Me1 13 0.865 0.058 1.451 0.3227 0.1925 0.0125
- 5MeOH O2 14 0.812 0.147 1.363 0.2192 0.0958 -0.0229
- 5MeOH H3 15 0.843 0.124 1.271 -1.5716 -2.0193 -0.1857
- 6MeOH Me1 16 0.827 1.906 0.995 -0.0182 -0.2740 -0.4119
- 6MeOH O2 17 0.885 1.805 0.924 0.5895 -0.0031 -0.3048
- 6MeOH H3 18 0.827 1.723 0.931 1.1719 -0.3736 0.3034
- 7MeOH Me1 19 1.116 2.072 0.487 0.0718 -0.3500 -0.6856
- 7MeOH O2 20 1.003 2.145 0.475 0.1881 -0.0372 0.0616
- 7MeOH H3 21 0.987 2.179 0.382 0.6446 -4.1336 -1.7385
- 8MeOH Me1 22 0.856 1.192 1.951 0.3846 -0.1298 -0.3814
- 8MeOH O2 23 0.774 1.294 1.913 0.5179 0.0192 -0.2651
- 8MeOH H3 24 0.683 1.291 1.953 0.6883 -2.8780 0.0743
- 9MeOH Me1 25 0.357 1.973 0.382 -0.4174 0.4104 0.1013
- 9MeOH O2 26 0.341 1.904 0.266 -0.2348 0.6022 -0.0362
- 9MeOH H3 27 0.245 1.878 0.258 0.3645 -1.5239 -1.1909
- 10MeOH Me1 28 1.359 -0.000 1.580 -0.4676 0.3648 -0.3065
- 10MeOH O2 29 1.335 0.101 1.492 -0.1495 0.2158 -0.5710
- 10MeOH H3 30 1.300 0.179 1.544 0.1198 1.9543 -2.8846
- 11MeOH Me1 31 1.504 1.627 0.318 -0.5866 0.4657 -0.1467
- 11MeOH O2 32 1.461 1.518 0.250 0.2263 0.3260 -0.4423
- 11MeOH H3 33 1.506 1.441 0.297 -0.4144 -0.3501 -0.9195
- 12MeOH Me1 34 1.708 0.972 0.612 0.5795 0.4416 0.0722
- 12MeOH O2 35 1.684 1.105 0.595 0.2307 0.3046 -0.5295
- 12MeOH H3 36 1.756 1.148 0.541 -0.9794 3.5824 0.2210
- 13MeOH Me1 37 1.170 1.401 1.477 -0.4994 0.2465 0.2313
- 13MeOH O2 38 1.150 1.288 1.405 0.0795 0.0095 0.4379
- 13MeOH H3 39 1.142 1.213 1.471 -1.4046 1.1080 1.5789
- 14MeOH Me1 40 0.946 1.669 1.317 0.3931 0.1345 0.3955
- 14MeOH O2 41 0.839 1.595 1.356 -0.1834 0.9129 0.3204
- 14MeOH H3 42 0.858 1.498 1.341 2.8331 1.6319 -1.3601
- 15MeOH Me1 43 1.767 1.407 1.615 0.3040 0.1915 -0.4104
- 15MeOH O2 44 1.710 1.459 1.727 0.0978 0.5720 -0.6861
- 15MeOH H3 45 1.777 1.515 1.776 0.8400 -0.9691 0.1449
- 16MeOH Me1 46 1.588 1.200 0.277 0.7456 0.0101 0.5015
- 16MeOH O2 47 1.564 1.312 0.351 -0.4691 0.2584 -0.2319
- 16MeOH H3 48 1.525 1.274 0.435 -1.1952 1.2135 -0.1281
- 17MeOH Me1 49 1.572 1.319 1.089 -0.0367 -0.7312 -0.4150
- 17MeOH O2 50 1.509 1.408 1.007 0.1140 -0.0101 0.2386
- 17MeOH H3 51 1.554 1.419 0.918 1.7637 -1.0204 0.8954
- 18MeOH Me1 52 1.263 0.173 2.061 0.7948 0.1288 0.5075
- 18MeOH O2 53 1.188 0.090 1.984 -0.1655 0.5485 0.9835
- 18MeOH H3 54 1.225 -0.002 1.974 1.4573 1.2200 0.4331
- 19MeOH Me1 55 2.058 2.049 1.615 0.2521 0.1903 -0.7252
- 19MeOH O2 56 2.113 1.933 1.570 0.1981 0.0479 -0.4242
- 19MeOH H3 57 2.052 1.904 1.497 -0.0805 1.9982 -1.0306
- 20MeOH Me1 58 0.796 1.881 1.986 -0.8181 -0.5122 0.1069
- 20MeOH O2 59 0.894 1.830 1.906 -0.2000 0.2545 0.3686
- 20MeOH H3 60 0.925 1.900 1.841 0.1112 -1.4709 -1.4284
- 21MeOH Me1 61 2.221 0.549 0.179 0.5571 0.0605 0.4212
- 21MeOH O2 62 2.116 0.557 0.265 -0.1607 -0.6031 -0.3802
- 21MeOH H3 63 2.028 0.542 0.219 -0.3587 0.7900 -0.4961
- 22MeOH Me1 64 1.660 1.473 2.343 0.1618 -0.1099 -0.2820
- 22MeOH O2 65 1.686 1.478 2.210 0.4140 -0.0921 -0.2331
- 22MeOH H3 66 1.612 1.431 2.163 -0.5015 0.3319 0.7442
- 23MeOH Me1 67 2.149 0.145 1.113 0.2246 -0.1885 0.6103
- 23MeOH O2 68 2.093 0.076 1.011 0.1888 0.5065 0.1585
- 23MeOH H3 69 2.000 0.046 1.033 0.5073 -1.4024 -0.8993
- 24MeOH Me1 70 2.035 1.550 0.316 -0.2081 -0.4768 -0.0815
- 24MeOH O2 71 2.081 1.586 0.438 0.7235 -0.4510 -0.4363
- 24MeOH H3 72 2.016 1.651 0.477 1.3393 -0.9639 1.5944
- 25MeOH Me1 73 0.146 1.501 1.720 -0.3605 0.5198 0.6368
- 25MeOH O2 74 0.224 1.561 1.814 0.8934 0.2993 -0.2264
- 25MeOH H3 75 0.307 1.609 1.786 1.7588 1.1457 3.3662
- 26MeOH Me1 76 0.705 1.860 1.502 -0.5076 0.5454 -0.2195
- 26MeOH O2 77 0.652 1.735 1.504 0.8793 -0.0644 -0.2614
- 26MeOH H3 78 0.716 1.670 1.462 -0.4312 -0.9382 -0.9891
- 27MeOH Me1 79 1.803 1.643 0.921 -0.3605 -0.3092 -0.2958
- 27MeOH O2 80 1.874 1.711 1.014 -0.1428 -0.4141 -0.3844
- 27MeOH H3 81 1.911 1.792 0.970 -0.3793 -1.5531 -2.8141
- 28MeOH Me1 82 0.528 0.901 2.165 0.2380 0.3020 0.2218
- 28MeOH O2 83 0.562 1.031 2.144 0.1642 0.2131 -0.4687
- 28MeOH H3 84 0.551 1.075 2.233 0.2777 2.2463 -1.3993
- 29MeOH Me1 85 1.574 2.184 2.229 0.1301 0.2607 0.2941
- 29MeOH O2 86 1.537 2.241 2.347 -0.2529 -0.3446 0.4693
- 29MeOH H3 87 1.471 2.315 2.332 0.5605 0.4410 0.6323
- 30MeOH Me1 88 0.774 0.910 1.428 -0.8052 -0.7137 0.1776
- 30MeOH O2 89 0.802 0.833 1.536 -0.2226 -0.8233 -0.0457
- 30MeOH H3 90 0.724 0.846 1.598 -0.9499 0.3749 -1.1551
- 31MeOH Me1 91 2.229 0.796 0.983 -0.2086 -0.5029 -0.3731
- 31MeOH O2 92 2.207 0.783 1.117 0.6356 0.3951 -0.1291
- 31MeOH H3 93 2.122 0.734 1.135 0.3705 0.7380 -0.4228
- 32MeOH Me1 94 1.913 0.594 1.527 -0.1637 -0.5697 0.1590
- 32MeOH O2 95 1.856 0.710 1.569 0.0929 -0.2400 -0.4026
- 32MeOH H3 96 1.792 0.742 1.499 -1.7688 0.5023 1.5090
- 33MeOH Me1 97 0.989 2.334 0.148 -0.2832 -0.1280 -0.4224
- 33MeOH O2 98 1.030 2.225 0.217 0.1276 0.4114 0.1945
- 33MeOH H3 99 1.055 2.155 0.150 -2.2925 0.6138 -1.0113
- 34MeOH Me1 100 0.068 1.298 1.369 0.3601 -0.3797 -0.2796
- 34MeOH O2 101 0.189 1.258 1.416 0.5663 0.1115 -0.3912
- 34MeOH H3 102 0.262 1.325 1.400 -0.6069 1.2040 -1.3122
- 35MeOH Me1 103 -0.014 1.143 1.095 -0.0895 -0.1401 0.0890
- 35MeOH O2 104 0.058 1.074 1.002 0.1085 0.2502 -0.0471
- 35MeOH H3 105 0.108 1.008 1.058 -1.9189 -1.9046 -0.6489
- 36MeOH Me1 106 2.045 0.871 0.531 0.0712 -0.0957 -0.7292
- 36MeOH O2 107 2.023 0.966 0.626 -0.2369 -0.6123 -0.2765
- 36MeOH H3 108 2.107 0.962 0.681 0.5614 -0.6444 -1.4669
- 37MeOH Me1 109 0.115 1.889 1.130 -0.1776 0.2605 -0.2942
- 37MeOH O2 110 0.197 1.838 1.034 0.0799 -0.2826 0.2086
- 37MeOH H3 111 0.293 1.827 1.058 -0.4613 -0.6332 2.4563
- 38MeOH Me1 112 1.491 1.706 1.676 0.2367 0.1636 0.5240
- 38MeOH O2 113 1.376 1.656 1.729 0.2370 -0.7927 -0.3444
- 38MeOH H3 114 1.352 1.709 1.810 -0.2876 0.2856 -1.1706
- 39MeOH Me1 115 1.869 0.746 1.930 -0.0764 0.3021 -0.0952
- 39MeOH O2 116 1.793 0.854 1.900 -0.5052 0.0426 0.0585
- 39MeOH H3 117 1.714 0.851 1.962 0.5544 0.6541 1.4651
- 40MeOH Me1 118 0.284 1.518 2.116 -0.0835 -0.2335 -0.4762
- 40MeOH O2 119 0.362 1.407 2.124 0.2917 0.0230 -0.5106
- 40MeOH H3 120 0.422 1.401 2.045 0.9110 -1.3557 0.0352
- 41MeOH Me1 121 0.631 0.356 0.459 -0.2674 0.0349 0.7143
- 41MeOH O2 122 0.555 0.449 0.395 0.3599 0.1244 0.0893
- 41MeOH H3 123 0.553 0.421 0.299 0.1832 0.6577 -0.0650
- 42MeOH Me1 124 0.530 -0.033 -0.011 -0.8073 -0.1722 -0.3897
- 42MeOH O2 125 0.539 0.077 0.068 -0.1414 -0.3423 -0.2250
- 42MeOH H3 126 0.533 0.059 0.166 0.8429 -0.5411 -0.1871
- 43MeOH Me1 127 1.347 0.556 0.283 0.5275 0.7063 0.7077
- 43MeOH O2 128 1.380 0.426 0.307 -0.6672 0.3830 0.6515
- 43MeOH H3 129 1.304 0.363 0.325 1.1618 -2.1843 0.0053
- 44MeOH Me1 130 0.118 1.929 2.266 0.0373 -0.3611 -0.2239
- 44MeOH O2 131 -0.012 1.888 2.263 0.0759 -0.4896 -0.1192
- 44MeOH H3 132 -0.038 1.889 2.166 1.4260 -0.7869 -0.5190
- 45MeOH Me1 133 1.985 1.919 0.470 -0.3493 0.3327 0.7044
- 45MeOH O2 134 1.976 1.802 0.539 0.4075 -0.0470 0.1779
- 45MeOH H3 135 2.043 1.818 0.612 -1.5327 2.8060 1.5226
- 46MeOH Me1 136 1.832 0.213 2.407 0.0710 -0.1597 0.0882
- 46MeOH O2 137 1.731 0.189 2.319 0.0677 0.2321 -0.0128
- 46MeOH H3 138 1.744 0.257 2.247 1.2931 -0.5474 -0.5517
- 47MeOH Me1 139 2.115 2.174 1.243 0.3549 0.4758 -0.0904
- 47MeOH O2 140 2.134 2.128 1.116 0.5023 0.6171 -0.1193
- 47MeOH H3 141 2.228 2.153 1.092 0.1706 1.9242 -0.1299
- 48MeOH Me1 142 1.479 0.984 0.963 0.1853 -0.0977 0.2463
- 48MeOH O2 143 1.355 0.968 0.909 -0.1168 -0.0371 0.9161
- 48MeOH H3 144 1.375 0.914 0.827 -0.0551 1.4850 -0.1296
- 49MeOH Me1 145 0.438 1.071 0.333 0.3101 -0.3484 -0.0008
- 49MeOH O2 146 0.406 1.116 0.208 0.5298 0.4809 0.2331
- 49MeOH H3 147 0.333 1.184 0.202 -0.4401 -0.3946 1.5223
- 50MeOH Me1 148 0.922 0.895 2.210 -0.0845 -0.0352 -0.6628
- 50MeOH O2 149 1.025 0.983 2.197 -0.5423 0.5471 -0.3902
- 50MeOH H3 150 1.046 0.994 2.100 -3.1280 0.3170 -1.0229
- 51MeOH Me1 151 0.546 1.224 1.497 0.6789 0.0640 -0.0344
- 51MeOH O2 152 0.561 1.359 1.494 -0.1302 0.1578 -0.0127
- 51MeOH H3 153 0.635 1.386 1.555 0.6698 1.0679 -1.3227
- 52MeOH Me1 154 0.944 2.123 1.648 -0.2256 -0.3632 0.0514
- 52MeOH O2 155 0.870 2.039 1.725 0.2069 -0.2388 0.6106
- 52MeOH H3 156 0.791 2.093 1.752 0.7349 1.3763 -0.9274
- 53MeOH Me1 157 0.415 2.028 1.754 -0.9525 -0.2627 0.4172
- 53MeOH O2 158 0.458 2.077 1.874 0.5542 -0.4907 -0.0019
- 53MeOH H3 159 0.376 2.118 1.915 1.2732 1.4340 -0.3768
- 54MeOH Me1 160 2.175 -0.011 0.719 0.0591 -0.1353 -0.5894
- 54MeOH O2 161 2.222 0.105 0.772 -0.5937 -0.1721 0.0862
- 54MeOH H3 162 2.166 0.128 0.852 0.4257 2.1061 0.2350
- 55MeOH Me1 163 1.849 1.049 1.026 0.2298 -0.0775 0.3642
- 55MeOH O2 164 1.885 0.931 0.968 -0.0384 0.0506 -0.0643
- 55MeOH H3 165 1.946 0.953 0.891 -1.2260 2.3805 -0.4377
- 56MeOH Me1 166 0.590 0.725 0.593 0.3871 -0.0963 -0.0275
- 56MeOH O2 167 0.589 0.592 0.618 0.3262 -0.1153 -0.1338
- 56MeOH H3 168 0.566 0.550 0.530 0.9592 -0.5738 -0.0823
- 57MeOH Me1 169 2.032 1.351 0.823 0.5413 0.4476 -0.0550
- 57MeOH O2 170 2.110 1.259 0.759 -0.3161 -0.2168 -0.1527
- 57MeOH H3 171 2.200 1.301 0.764 -0.6814 0.5993 -0.2307
- 58MeOH Me1 172 0.905 0.417 0.193 0.2552 0.4818 -0.0729
- 58MeOH O2 173 1.028 0.358 0.200 0.0408 0.0414 -0.0155
- 58MeOH H3 174 1.052 0.362 0.297 -0.8836 -0.7443 0.2603
- 59MeOH Me1 175 0.336 0.999 0.820 -0.2645 -0.3151 -0.2842
- 59MeOH O2 176 0.297 0.930 0.931 -0.2692 -0.2904 -0.2710
- 59MeOH H3 177 0.266 0.839 0.903 0.7939 -0.8404 0.2681
- 60MeOH Me1 178 -0.055 1.500 1.100 -0.9573 -0.0950 -0.1476
- 60MeOH O2 179 0.046 1.460 1.019 -0.0251 0.1413 0.8754
- 60MeOH H3 180 0.135 1.469 1.065 0.2609 2.5060 -0.0260
- 61MeOH Me1 181 0.863 1.526 1.684 0.0891 -0.0179 -0.5820
- 61MeOH O2 182 0.790 1.416 1.653 0.0411 -0.1423 -0.0371
- 61MeOH H3 183 0.803 1.359 1.734 2.3046 -0.1273 -0.3149
- 62MeOH Me1 184 1.197 1.083 1.907 0.1441 0.1891 0.4334
- 62MeOH O2 185 1.121 0.979 1.950 0.1110 -0.0916 -0.3021
- 62MeOH H3 186 1.160 0.902 1.898 1.7741 0.8838 -0.5496
- 63MeOH Me1 187 2.308 1.290 0.417 -0.5728 0.6002 0.5888
- 63MeOH O2 188 2.333 1.415 0.369 -0.3661 0.1889 -0.3877
- 63MeOH H3 189 2.244 1.459 0.371 -0.9799 -0.9920 -0.7041
- 64MeOH Me1 190 0.216 2.263 2.056 0.5592 0.5398 0.2283
- 64MeOH O2 191 0.197 2.164 1.965 0.2324 0.0219 0.8539
- 64MeOH H3 192 0.113 2.111 1.980 -1.4993 2.1205 -0.7097
- 65MeOH Me1 193 0.243 0.661 0.723 -0.3122 0.1147 0.0698
- 65MeOH O2 194 0.246 0.693 0.855 -0.0068 0.7304 -0.0835
- 65MeOH H3 195 0.207 0.611 0.896 1.3374 -0.3369 -0.8824
- 66MeOH Me1 196 2.069 0.511 0.614 0.1708 0.0097 0.3006
- 66MeOH O2 197 2.175 0.552 0.539 0.2412 -0.0100 0.3912
- 66MeOH H3 198 2.136 0.541 0.448 -0.2191 -0.1492 0.6027
- 67MeOH Me1 199 0.096 2.154 1.615 0.1502 -0.1929 0.0553
- 67MeOH O2 200 0.168 2.056 1.555 0.0980 -0.2419 0.0734
- 67MeOH H3 201 0.096 1.988 1.540 0.5492 -0.3666 -1.9324
- 68MeOH Me1 202 1.452 1.253 1.703 -0.1240 -0.0202 -0.4686
- 68MeOH O2 203 1.515 1.312 1.808 -0.7004 -0.5690 0.2006
- 68MeOH H3 204 1.588 1.373 1.777 -1.5054 -0.7691 -2.3209
- 69MeOH Me1 205 0.509 1.833 2.299 -0.2158 0.3046 0.1285
- 69MeOH O2 206 0.644 1.823 2.286 -0.2796 -0.1991 -0.1788
- 69MeOH H3 207 0.665 1.726 2.275 -0.9589 -0.5213 1.1579
- 70MeOH Me1 208 1.311 0.437 1.025 0.2821 -0.1943 -0.2747
- 70MeOH O2 209 1.443 0.465 1.011 0.2847 -0.0926 -0.0396
- 70MeOH H3 210 1.466 0.499 1.102 0.9786 -0.8756 0.0956
- 71MeOH Me1 211 2.266 0.095 0.025 -0.4605 -0.0901 -0.1077
- 71MeOH O2 212 2.368 0.161 -0.035 -0.1979 -0.4105 -0.0193
- 71MeOH H3 213 2.430 0.199 0.034 -0.7589 -1.6968 1.2298
- 72MeOH Me1 214 0.096 0.865 0.321 0.2119 0.8203 -0.0629
- 72MeOH O2 215 0.068 0.867 0.187 -0.3306 -1.1357 -0.0166
- 72MeOH H3 216 0.123 0.802 0.136 0.3747 0.7404 -1.7866
- 73MeOH Me1 217 1.163 1.819 0.773 0.6604 -0.3262 -0.4982
- 73MeOH O2 218 1.098 1.703 0.802 0.0260 0.2726 0.5296
- 73MeOH H3 219 1.018 1.749 0.842 -1.1697 0.0510 -1.4964
- 74MeOH Me1 220 2.050 0.384 1.895 -0.2341 -0.0474 0.0546
- 74MeOH O2 221 2.016 0.368 2.026 -0.4170 -0.1297 -0.0042
- 74MeOH H3 222 2.100 0.340 2.072 -0.4506 0.5506 0.4995
- 75MeOH Me1 223 0.186 0.328 0.253 -0.0199 0.2624 -0.4591
- 75MeOH O2 224 0.207 0.257 0.139 -0.5095 -0.1720 -0.2808
- 75MeOH H3 225 0.224 0.166 0.176 -1.4552 -0.2619 -0.0281
- 76MeOH Me1 226 0.826 1.478 0.585 0.1955 -0.6831 0.5407
- 76MeOH O2 227 0.787 1.423 0.468 0.3588 0.3660 -0.0230
- 76MeOH H3 228 0.865 1.370 0.434 -0.1350 0.4515 -1.3540
- 77MeOH Me1 229 1.351 1.608 1.233 -0.1335 -0.5718 0.5483
- 77MeOH O2 230 1.361 1.612 1.098 -0.3027 0.1857 0.5561
- 77MeOH H3 231 1.406 1.527 1.072 -1.4709 -0.4135 0.4452
- 78MeOH Me1 232 0.442 1.049 1.216 -0.0143 0.0735 -0.2719
- 78MeOH O2 233 0.333 1.107 1.159 -0.0585 -0.3216 -0.5952
- 78MeOH H3 234 0.318 1.072 1.067 -1.2468 -3.2206 0.5695
- 79MeOH Me1 235 0.514 -0.083 0.430 0.4107 0.1953 0.4603
- 79MeOH O2 236 0.509 0.010 0.330 0.3280 -0.1838 0.1072
- 79MeOH H3 237 0.473 0.089 0.379 -0.3420 -1.2584 1.4216
- 80MeOH Me1 238 1.835 2.025 2.040 -0.5109 -0.3568 -0.3184
- 80MeOH O2 239 1.950 1.964 2.001 0.4185 1.0431 0.1785
- 80MeOH H3 240 1.932 1.872 2.035 -0.3009 2.1678 3.1545
- 81MeOH Me1 241 0.539 1.223 0.645 0.3822 -0.5026 0.1695
- 81MeOH O2 242 0.605 1.218 0.527 0.1886 0.0421 0.0337
- 81MeOH H3 243 0.659 1.299 0.505 0.6404 0.5121 2.6134
- 82MeOH Me1 244 0.544 1.735 1.161 -0.5949 -0.5280 -0.5255
- 82MeOH O2 245 0.424 1.798 1.155 -0.3757 -0.0529 -0.0024
- 82MeOH H3 246 0.416 1.868 1.226 -1.0720 -0.0008 -0.1236
- 83MeOH Me1 247 0.526 0.487 0.939 -0.5689 -0.0252 -0.0757
- 83MeOH O2 248 0.622 0.470 0.845 -0.3944 0.6959 -0.0330
- 83MeOH H3 249 0.599 0.520 0.762 -1.5810 1.9547 1.0041
- 84MeOH Me1 250 0.439 0.274 2.090 0.1659 0.5399 0.6711
- 84MeOH O2 251 0.531 0.220 2.004 -0.4301 0.6907 -0.0736
- 84MeOH H3 252 0.617 0.232 2.053 -0.0391 -2.3133 0.1403
- 85MeOH Me1 253 0.807 2.325 0.736 -0.2787 -0.2522 -0.1074
- 85MeOH O2 254 0.681 2.274 0.731 -0.2086 -0.4636 0.2368
- 85MeOH H3 255 0.681 2.222 0.645 -0.3764 -0.8997 0.4974
- 86MeOH Me1 256 1.270 0.678 1.967 0.1786 0.2621 -0.3673
- 86MeOH O2 257 1.256 0.775 1.873 0.5404 0.3315 -0.3523
- 86MeOH H3 258 1.336 0.772 1.814 0.9744 0.4829 0.2210
- 87MeOH Me1 259 0.501 0.131 1.039 -0.3398 0.0290 0.1140
- 87MeOH O2 260 0.367 0.125 1.021 -0.1941 0.2379 -1.1315
- 87MeOH H3 261 0.351 0.162 0.929 -1.0682 -0.6024 -1.3417
- 88MeOH Me1 262 1.426 0.727 2.317 -0.3698 0.0429 0.2879
- 88MeOH O2 263 1.402 0.832 2.234 -0.3682 0.2570 0.5603
- 88MeOH H3 264 1.349 0.909 2.269 -1.3703 1.1629 -2.6649
- 89MeOH Me1 265 2.199 1.080 0.076 -0.1934 -0.0955 -0.8126
- 89MeOH O2 266 2.189 0.954 0.124 0.4506 0.1266 -0.0748
- 89MeOH H3 267 2.283 0.921 0.140 0.6789 1.3705 1.3543
- 90MeOH Me1 268 0.234 0.635 2.307 -0.1047 -0.8807 0.5976
- 90MeOH O2 269 0.112 0.681 2.345 0.0096 -0.1302 0.0772
- 90MeOH H3 270 0.070 0.701 2.256 -2.0102 -1.1062 0.7564
- 91MeOH Me1 271 2.145 1.175 1.646 -0.2695 0.0074 0.3012
- 91MeOH O2 272 2.019 1.172 1.594 -0.0218 -0.5941 -0.2602
- 91MeOH H3 273 1.968 1.088 1.613 1.9783 -1.9152 -0.3921
- 92MeOH Me1 274 1.620 0.329 1.622 0.3050 0.2556 0.4018
- 92MeOH O2 275 1.614 0.370 1.492 0.3749 -0.3643 0.1999
- 92MeOH H3 276 1.706 0.341 1.468 0.6057 -0.2073 0.8747
- 93MeOH Me1 277 1.122 1.044 1.139 -0.0951 0.0106 -0.3566
- 93MeOH O2 278 1.116 1.052 1.003 0.4923 -0.2064 -0.3943
- 93MeOH H3 279 1.200 1.021 0.957 0.9264 -1.4072 1.1144
- 94MeOH Me1 280 1.069 0.665 1.062 -0.1483 0.5195 -0.2626
- 94MeOH O2 281 0.970 0.683 1.154 -0.0341 0.4079 -0.1178
- 94MeOH H3 282 0.905 0.747 1.112 -0.4705 -1.2249 -2.0982
- 95MeOH Me1 283 1.483 1.768 2.075 0.0092 -0.2368 -0.0428
- 95MeOH O2 284 1.393 1.759 1.974 0.2188 -0.0035 -0.2504
- 95MeOH H3 285 1.303 1.759 2.019 0.8847 0.9292 1.1609
- 96MeOH Me1 286 0.715 2.083 0.151 -0.2275 0.2525 -0.3832
- 96MeOH O2 287 0.795 2.014 0.067 -0.4071 -0.6419 0.1611
- 96MeOH H3 288 0.739 1.954 0.010 -1.4123 -0.5432 1.0287
- 97MeOH Me1 289 0.895 0.865 0.427 -0.0819 -0.2544 -0.3825
- 97MeOH O2 290 0.943 0.773 0.339 -0.2518 -0.2617 -0.4686
- 97MeOH H3 291 0.877 0.752 0.267 -0.8061 -3.1853 0.7540
- 98MeOH Me1 292 2.355 0.992 0.664 -0.2764 0.2050 0.0462
- 98MeOH O2 293 2.269 1.004 0.768 0.5119 -0.3013 0.7682
- 98MeOH H3 294 2.313 1.052 0.844 0.7173 1.8420 -0.6177
- 99MeOH Me1 295 2.167 1.582 1.779 0.6051 0.0949 -0.2474
- 99MeOH O2 296 2.123 1.693 1.843 0.2905 0.1468 -0.5513
- 99MeOH H3 297 2.210 1.738 1.863 0.6752 -1.2155 1.1020
- 100MeOH Me1 298 2.175 0.819 1.678 0.0620 0.1572 0.1320
- 100MeOH O2 299 2.088 0.869 1.587 0.3805 0.8104 0.1833
- 100MeOH H3 300 1.999 0.829 1.608 0.5828 0.5912 0.6315
- 101MeOH Me1 301 0.969 0.195 1.754 -0.3061 -0.0143 0.5102
- 101MeOH O2 302 1.080 0.254 1.805 0.0398 -0.4106 0.2240
- 101MeOH H3 303 1.096 0.203 1.889 0.9816 -0.4139 0.0592
- 102MeOH Me1 304 2.424 1.864 1.877 0.3555 0.0668 0.3297
- 102MeOH O2 305 2.317 1.873 1.961 0.1569 -0.9568 0.1934
- 102MeOH H3 306 2.278 1.959 1.929 1.7177 -0.2679 0.0502
- 103MeOH Me1 307 0.825 1.260 1.249 -0.0532 -0.4633 0.2380
- 103MeOH O2 308 0.895 1.342 1.331 0.0952 -0.2592 -0.0955
- 103MeOH H3 309 0.990 1.314 1.345 0.0415 -0.7305 -0.6265
- 104MeOH Me1 310 2.137 0.218 0.337 -0.2254 -0.1554 0.5615
- 104MeOH O2 311 2.161 0.085 0.356 0.4385 -0.0165 0.7133
- 104MeOH H3 312 2.073 0.038 0.366 1.5658 -2.0667 1.5947
- 105MeOH Me1 313 1.471 1.991 0.194 0.2568 0.6331 -0.2107
- 105MeOH O2 314 1.567 1.921 0.258 -0.2416 -0.1504 -0.3141
- 105MeOH H3 315 1.565 1.950 0.354 0.2785 -1.3149 0.0794
- 106MeOH Me1 316 2.209 0.689 2.091 0.1702 0.7167 0.5485
- 106MeOH O2 317 2.329 0.748 2.120 0.2786 0.7721 -0.0057
- 106MeOH H3 318 2.353 0.830 2.068 0.4581 -0.1517 -1.4467
- 107MeOH Me1 319 0.231 1.120 2.241 0.2235 -0.1746 -0.4123
- 107MeOH O2 320 0.232 1.160 2.111 0.1116 -0.0521 -0.3753
- 107MeOH H3 321 0.294 1.238 2.107 2.4408 -1.4561 3.0105
- 108MeOH Me1 322 0.660 0.855 1.881 0.0524 0.2974 -0.1889
- 108MeOH O2 323 0.653 0.843 1.746 0.1924 0.0931 -0.1789
- 108MeOH H3 324 0.563 0.861 1.707 -1.0126 -1.3100 1.8235
- 109MeOH Me1 325 1.107 1.993 -0.047 -0.1776 0.1942 0.3163
- 109MeOH O2 326 1.056 2.002 0.079 0.2011 0.3440 0.4603
- 109MeOH H3 327 0.956 2.002 0.077 0.1040 -1.3918 2.2962
- 110MeOH Me1 328 1.000 0.433 1.340 -0.0102 -0.1132 0.6355
- 110MeOH O2 329 1.062 0.554 1.350 -0.6414 0.2515 0.2036
- 110MeOH H3 330 1.028 0.602 1.269 3.9154 -1.3766 -3.1168
- 111MeOH Me1 331 2.095 1.805 1.254 -0.3196 -0.2036 0.0179
- 111MeOH O2 332 2.021 1.791 1.366 0.0480 0.6180 0.3744
- 111MeOH H3 333 1.936 1.745 1.340 -0.5390 1.0344 1.4783
- 112MeOH Me1 334 0.154 0.147 1.304 0.4856 -0.1248 -0.3302
- 112MeOH O2 335 0.240 0.227 1.235 0.6790 -0.0562 -0.0117
- 112MeOH H3 336 0.273 0.176 1.155 -0.3975 -0.4295 -0.2291
- 113MeOH Me1 337 0.676 0.821 0.123 0.6201 -0.1008 0.3617
- 113MeOH O2 338 0.769 0.723 0.104 0.0481 -0.4716 -0.6123
- 113MeOH H3 339 0.758 0.694 0.009 -2.5346 -1.8772 0.0273
- 114MeOH Me1 340 1.795 2.260 1.009 -0.8489 0.2749 0.5316
- 114MeOH O2 341 1.864 2.343 1.092 -0.2447 0.3804 -0.0654
- 114MeOH H3 342 1.879 2.280 1.168 -2.7801 -1.0028 -0.5971
- 115MeOH Me1 343 0.378 0.250 0.665 -0.7760 0.0046 -0.6635
- 115MeOH O2 344 0.361 0.115 0.654 0.4015 -0.1850 -0.3089
- 115MeOH H3 345 0.265 0.109 0.629 0.0070 -0.3838 1.1553
- 116MeOH Me1 346 0.396 2.114 1.244 0.3176 -0.2769 0.0736
- 116MeOH O2 347 0.378 1.997 1.313 -0.3313 0.0868 0.5271
- 116MeOH H3 348 0.339 2.011 1.404 0.7986 1.5503 0.8232
- 117MeOH Me1 349 1.436 2.142 0.672 -0.0102 -0.2264 -0.2065
- 117MeOH O2 350 1.461 2.131 0.539 0.2851 -0.0869 -0.1633
- 117MeOH H3 351 1.457 2.222 0.499 0.6178 -0.1107 -0.2524
- 118MeOH Me1 352 1.370 1.388 2.115 -0.3141 0.4184 -0.0478
- 118MeOH O2 353 1.494 1.387 2.059 -0.4072 0.0300 -0.2507
- 118MeOH H3 354 1.489 1.361 1.963 0.0419 1.7636 -0.7796
- 119MeOH Me1 355 2.101 1.943 0.125 -0.0628 0.0779 0.1068
- 119MeOH O2 356 2.226 1.988 0.099 0.0776 -0.3719 0.0112
- 119MeOH H3 357 2.268 1.950 0.016 0.4956 0.3633 -0.1211
- 120MeOH Me1 358 0.333 0.577 1.246 -0.3918 0.1964 -0.0172
- 120MeOH O2 359 0.198 0.563 1.230 -0.3856 0.3459 -0.1965
- 120MeOH H3 360 0.153 0.650 1.249 -5.0334 -2.0085 0.8715
- 121MeOH Me1 361 0.455 1.176 1.870 -0.8434 0.6194 -0.5317
- 121MeOH O2 362 0.528 1.221 1.976 -0.4846 0.1098 -0.5586
- 121MeOH H3 363 0.546 1.144 2.037 -1.6519 0.8323 0.7387
- 122MeOH Me1 364 2.233 0.455 1.364 -0.0403 -0.2697 -0.0346
- 122MeOH O2 365 2.264 0.346 1.440 0.1748 0.1574 0.4950
- 122MeOH H3 366 2.361 0.348 1.463 0.9174 0.3722 -2.2305
- 123MeOH Me1 367 -0.066 1.040 1.973 -0.0335 -0.0604 -0.5261
- 123MeOH O2 368 0.050 0.975 2.000 0.0827 0.3206 -0.1071
- 123MeOH H3 369 0.118 1.035 2.042 2.3202 -0.4368 -2.4462
- 124MeOH Me1 370 2.058 1.433 1.361 0.2711 0.1439 0.1469
- 124MeOH O2 371 2.048 1.415 1.496 -0.0874 -0.4060 0.0488
- 124MeOH H3 372 2.027 1.319 1.511 -0.9034 -0.0246 1.5456
- 125MeOH Me1 373 1.620 0.587 1.253 -0.4316 -0.1067 0.3437
- 125MeOH O2 374 1.520 0.497 1.275 -0.1727 -0.5156 -0.1261
- 125MeOH H3 375 1.539 0.454 1.363 -0.6806 0.9334 0.7162
- 126MeOH Me1 376 2.065 0.491 1.027 0.1540 0.2768 -0.3341
- 126MeOH O2 377 1.996 0.594 1.083 0.1247 -0.1319 0.3934
- 126MeOH H3 378 1.899 0.598 1.058 -0.5142 2.9421 2.6668
- 127MeOH Me1 379 1.887 1.344 1.987 0.1171 0.3180 0.5497
- 127MeOH O2 380 1.893 1.471 2.036 -0.2846 0.6326 -0.2141
- 127MeOH H3 381 1.820 1.494 2.100 -0.5052 -0.1742 -0.1706
- 128MeOH Me1 382 2.370 1.740 1.495 -0.1940 -0.2314 0.0753
- 128MeOH O2 383 2.351 1.868 1.535 -0.2891 0.0053 -0.7085
- 128MeOH H3 384 2.253 1.872 1.555 -0.3828 -0.1546 -1.1202
- 129MeOH Me1 385 1.852 2.238 0.251 -0.2327 -0.1462 0.2309
- 129MeOH O2 386 1.893 2.339 0.333 0.7415 -0.1162 -0.2859
- 129MeOH H3 387 1.858 2.327 0.426 1.1297 1.1406 0.0431
- 130MeOH Me1 388 0.140 1.295 0.758 0.0661 0.0847 0.6481
- 130MeOH O2 389 0.020 1.349 0.793 -0.1271 0.2450 -0.2230
- 130MeOH H3 390 0.042 1.404 0.874 0.5612 -1.0247 0.4908
- 131MeOH Me1 391 0.092 0.349 0.975 0.5083 -0.2622 -0.2323
- 131MeOH O2 392 0.133 0.475 1.006 -0.4260 -0.0036 -0.0168
- 131MeOH H3 393 0.136 0.488 1.105 -1.1578 -0.5577 0.0845
- 132MeOH Me1 394 0.782 1.893 0.636 0.2697 0.7969 0.2049
- 132MeOH O2 395 0.728 2.009 0.590 -0.2755 0.5053 0.1162
- 132MeOH H3 396 0.810 2.062 0.569 -1.0211 2.2777 1.4389
- 133MeOH Me1 397 0.430 1.687 0.778 0.3948 0.1115 -0.2352
- 133MeOH O2 398 0.519 1.599 0.724 -0.0648 -0.9268 0.6616
- 133MeOH H3 399 0.483 1.592 0.630 0.2457 0.0463 0.4650
- 134MeOH Me1 400 1.802 -0.089 0.636 -0.0012 0.2924 0.5354
- 134MeOH O2 401 1.763 0.019 0.563 -0.3630 -0.3945 -0.3060
- 134MeOH H3 402 1.765 0.105 0.615 0.7860 -0.7742 0.3079
- 135MeOH Me1 403 1.307 0.695 0.716 -0.4888 0.5310 0.7230
- 135MeOH O2 404 1.383 0.807 0.710 0.1889 0.0345 -0.2970
- 135MeOH H3 405 1.391 0.828 0.613 -2.3370 0.5282 -0.4570
- 136MeOH Me1 406 0.982 0.583 0.659 -0.5200 0.1314 0.8554
- 136MeOH O2 407 0.993 0.448 0.641 -0.0694 0.2749 -0.0053
- 136MeOH H3 408 0.918 0.414 0.699 -1.0361 1.8497 -0.2794
- 137MeOH Me1 409 0.562 0.484 0.065 0.6429 0.0112 -0.0114
- 137MeOH O2 410 0.561 0.371 0.140 -0.2667 -0.2692 -0.4246
- 137MeOH H3 411 0.565 0.295 0.076 -2.7235 0.9470 -2.1695
- 138MeOH Me1 412 1.707 2.266 1.379 -0.2697 -0.4445 -0.0908
- 138MeOH O2 413 1.810 2.207 1.313 0.3257 -0.1779 0.5918
- 138MeOH H3 414 1.778 2.115 1.294 -1.3818 0.4488 0.2171
- 139MeOH Me1 415 0.415 0.774 1.547 -0.1845 -0.2258 1.1672
- 139MeOH O2 416 0.434 0.904 1.579 -0.2923 0.0296 0.2410
- 139MeOH H3 417 0.351 0.960 1.573 -1.0215 -1.1752 -3.1848
- 140MeOH Me1 418 1.331 1.252 0.650 -0.4250 -0.4027 -0.1680
- 140MeOH O2 419 1.440 1.242 0.570 -0.1894 0.3276 0.0536
- 140MeOH H3 420 1.485 1.156 0.597 -2.4102 -0.9907 -0.1850
- 141MeOH Me1 421 2.198 1.748 0.814 -0.3242 -0.3749 0.1099
- 141MeOH O2 422 2.200 1.856 0.732 -0.0496 -0.2734 0.2492
- 141MeOH H3 423 2.297 1.879 0.731 -0.0108 -0.4119 -1.3642
- 142MeOH Me1 424 0.151 0.630 1.824 0.3324 0.1900 -0.3189
- 142MeOH O2 425 0.051 0.629 1.732 -0.0021 -0.8214 0.0426
- 142MeOH H3 426 0.072 0.547 1.679 -1.5922 -1.8080 0.8354
- 143MeOH Me1 427 1.915 1.982 0.789 0.0672 -0.0975 -0.1352
- 143MeOH O2 428 1.965 1.939 0.908 -0.2563 -0.6380 -0.1886
- 143MeOH H3 429 2.063 1.933 0.890 -0.2584 -0.2521 -0.3480
- 144MeOH Me1 430 1.683 0.378 0.374 0.0753 -0.3346 0.3063
- 144MeOH O2 431 1.630 0.425 0.258 0.3008 0.2677 0.4490
- 144MeOH H3 432 1.539 0.458 0.282 0.2447 0.9911 -0.6783
- 145MeOH Me1 433 0.990 1.091 0.708 -0.7204 -0.3625 -0.2131
- 145MeOH O2 434 0.931 1.050 0.823 0.3768 -0.2658 0.4047
- 145MeOH H3 435 1.001 1.061 0.894 0.0470 -1.0508 0.8626
- 146MeOH Me1 436 0.346 1.439 0.478 -0.3602 0.2613 0.5386
- 146MeOH O2 437 0.419 1.554 0.475 0.0008 0.0096 -0.4049
- 146MeOH H3 438 0.454 1.566 0.382 -1.7986 -0.4219 -1.1731
- 147MeOH Me1 439 1.150 0.186 0.519 0.5354 0.2855 -0.3395
- 147MeOH O2 440 1.157 0.312 0.468 0.5012 0.1522 -0.6739
- 147MeOH H3 441 1.102 0.367 0.530 -3.6315 -0.0199 -3.7508
- 148MeOH Me1 442 0.665 1.709 0.252 0.1274 0.2213 -0.1121
- 148MeOH O2 443 0.535 1.705 0.291 0.3010 0.1838 0.4773
- 148MeOH H3 444 0.497 1.798 0.285 1.1449 0.4538 -2.5324
- 149MeOH Me1 445 1.543 2.099 1.836 -0.3363 0.1812 -0.0371
- 149MeOH O2 446 1.494 2.225 1.852 0.1156 0.4265 -0.5430
- 149MeOH H3 447 1.553 2.278 1.913 2.7398 -2.4762 -0.3180
- 150MeOH Me1 448 1.184 2.087 1.940 0.2707 -0.0939 -0.0101
- 150MeOH O2 449 1.236 2.213 1.935 -0.0374 0.0372 0.1193
- 150MeOH H3 450 1.326 2.201 1.893 0.1907 -1.4440 0.9750
- 151MeOH Me1 451 0.798 0.522 2.118 0.4544 0.4281 0.1223
- 151MeOH O2 452 0.829 0.560 2.245 0.0853 0.9021 0.0725
- 151MeOH H3 453 0.917 0.524 2.275 -0.1784 0.2429 0.0861
- 152MeOH Me1 454 0.691 1.536 2.140 -0.1767 -0.5612 0.2919
- 152MeOH O2 455 0.716 1.575 2.268 -0.1615 0.3915 0.0077
- 152MeOH H3 456 0.811 1.552 2.289 0.1921 0.0296 -1.8383
- 153MeOH Me1 457 1.190 1.831 1.530 -0.2244 0.3236 0.9581
- 153MeOH O2 458 1.163 1.725 1.610 -0.1534 0.0707 0.6434
- 153MeOH H3 459 1.240 1.671 1.643 -1.5918 -2.7577 -0.2223
- 154MeOH Me1 460 1.310 0.796 1.357 0.0915 0.1469 0.1273
- 154MeOH O2 461 1.269 0.802 1.487 0.1751 0.8156 0.1251
- 154MeOH H3 462 1.189 0.744 1.495 1.3476 -0.9496 -0.4218
- 155MeOH Me1 463 0.646 0.478 1.409 0.0391 -0.3238 -0.3434
- 155MeOH O2 464 0.609 0.348 1.423 -0.0000 -0.3201 -0.4113
- 155MeOH H3 465 0.684 0.288 1.396 0.3210 0.0907 -0.4489
- 156MeOH Me1 466 0.744 1.499 1.009 -0.3720 0.1994 0.3451
- 156MeOH O2 467 0.722 1.600 0.920 0.1774 -0.5404 -0.6478
- 156MeOH H3 468 0.639 1.577 0.870 -1.5683 -0.6991 2.0849
- 157MeOH Me1 469 1.525 1.890 0.984 -0.0263 0.1159 0.5004
- 157MeOH O2 470 1.389 1.881 0.991 -0.0572 0.0025 -0.1655
- 157MeOH H3 471 1.366 1.785 1.000 -1.1673 -0.2995 -4.3143
- 158MeOH Me1 472 0.083 0.259 1.693 1.0779 -0.0113 0.2905
- 158MeOH O2 473 0.116 0.362 1.610 -0.0022 -0.0884 -0.2581
- 158MeOH H3 474 0.216 0.355 1.610 0.1571 1.5473 0.4535
- 159MeOH Me1 475 1.784 0.075 1.878 -0.0783 -0.4760 0.3140
- 159MeOH O2 476 1.703 -0.013 1.943 0.0946 -0.5479 0.4334
- 159MeOH H3 477 1.736 -0.041 2.033 -1.1278 0.8634 1.3587
- 160MeOH Me1 478 1.170 0.461 2.256 -0.6251 0.1791 -0.2697
- 160MeOH O2 479 1.043 0.432 2.295 -0.4659 -0.3291 -0.1236
- 160MeOH H3 480 1.042 0.375 2.377 -2.3694 -1.6983 -1.0107
- 161MeOH Me1 481 1.302 1.690 -0.033 0.4463 -0.8565 -0.5371
- 161MeOH O2 482 1.283 1.561 0.005 0.1828 -0.4127 0.8852
- 161MeOH H3 483 1.350 1.534 0.075 0.3418 0.9449 1.2779
- 162MeOH Me1 484 0.896 0.281 0.915 -0.7595 -0.4074 0.3897
- 162MeOH O2 485 0.823 0.318 0.806 0.1088 -0.6532 -0.2843
- 162MeOH H3 486 0.746 0.373 0.839 -0.2522 -0.6949 -1.0229
- 163MeOH Me1 487 1.836 1.804 1.756 0.3823 0.1202 0.2224
- 163MeOH O2 488 1.869 1.682 1.806 -0.2577 -0.0285 0.2936
- 163MeOH H3 489 1.968 1.692 1.818 -0.2294 -0.0992 0.1117
- 164MeOH Me1 490 0.731 0.778 0.944 -0.8987 -0.1026 0.5145
- 164MeOH O2 491 0.828 0.849 1.007 -0.5490 -0.4126 0.3288
- 164MeOH H3 492 0.834 0.937 0.960 -1.2876 0.0125 0.9964
- 165MeOH Me1 493 0.508 1.685 1.840 -0.1277 0.2528 -0.0370
- 165MeOH O2 494 0.439 1.693 1.724 0.0972 -0.6202 -0.2425
- 165MeOH H3 495 0.498 1.710 1.645 -0.3785 1.4011 -0.2295
- 166MeOH Me1 496 1.076 1.033 1.578 -0.2640 0.0393 0.0802
- 166MeOH O2 497 1.206 1.074 1.569 -0.2157 -0.0852 0.2131
- 166MeOH H3 498 1.266 0.996 1.552 -1.8787 -1.3112 -0.3299
- 167MeOH Me1 499 1.250 1.107 2.428 0.1758 -0.1366 0.2105
- 167MeOH O2 500 1.250 1.018 2.324 -0.1489 0.7145 -0.5301
- 167MeOH H3 501 1.154 1.007 2.297 -0.0998 -0.9143 -0.1204
- 168MeOH Me1 502 0.202 2.259 0.132 0.2505 0.1227 -0.3239
- 168MeOH O2 503 0.206 2.366 0.216 0.3977 -0.0581 -0.1023
- 168MeOH H3 504 0.174 2.334 0.306 -1.8038 0.7199 -0.5409
- 169MeOH Me1 505 0.200 1.424 0.116 0.3895 0.1801 0.1794
- 169MeOH O2 506 0.187 1.323 0.206 0.0842 0.1369 0.0877
- 169MeOH H3 507 0.114 1.361 0.263 -0.9522 0.5295 -1.4631
- 170MeOH Me1 508 1.564 1.959 1.319 0.2245 1.0517 0.3437
- 170MeOH O2 509 1.699 1.964 1.297 0.1761 0.3141 -0.1693
- 170MeOH H3 510 1.720 1.869 1.274 0.9015 -0.0778 1.9202
- 171MeOH Me1 511 2.064 1.052 1.282 0.1872 0.0876 -0.1509
- 171MeOH O2 512 1.979 0.975 1.355 0.6779 -0.3470 -0.0280
- 171MeOH H3 513 2.034 0.946 1.433 1.9963 0.3299 -0.6740
- 172MeOH Me1 514 1.996 2.290 2.242 -0.3395 -0.4212 0.2013
- 172MeOH O2 515 1.875 2.321 2.186 0.1309 0.0514 -0.5740
- 172MeOH H3 516 1.818 2.367 2.254 -0.6039 2.0804 -2.4560
- 173MeOH Me1 517 1.519 2.414 0.336 0.1059 -0.4513 -0.0595
- 173MeOH O2 518 1.433 2.309 0.341 -0.2766 -0.1222 0.2770
- 173MeOH H3 519 1.430 2.245 0.264 -2.7202 -0.4544 0.5423
- 174MeOH Me1 520 1.175 1.333 0.337 -0.3164 -0.2096 -0.6526
- 174MeOH O2 521 1.061 1.405 0.320 -0.4703 -0.2011 0.3235
- 174MeOH H3 522 1.095 1.498 0.306 2.4263 -1.4759 -2.2186
- 175MeOH Me1 523 1.263 0.859 0.406 0.1527 -0.1151 -0.1094
- 175MeOH O2 524 1.389 0.876 0.453 -0.0222 0.5826 0.1288
- 175MeOH H3 525 1.455 0.896 0.380 -0.9326 1.1852 -0.5382
- 176MeOH Me1 526 0.661 2.324 1.746 -0.2544 -0.2024 -0.5005
- 176MeOH O2 527 0.679 2.202 1.805 0.2594 -0.0472 -0.3338
- 176MeOH H3 528 0.587 2.166 1.821 0.0295 1.2547 1.5650
- 177MeOH Me1 529 1.555 0.706 1.678 -0.2041 -0.6331 -0.1219
- 177MeOH O2 530 1.426 0.745 1.698 0.0528 0.2443 -0.1316
- 177MeOH H3 531 1.378 0.731 1.611 -0.9288 0.0021 0.4475
- 178MeOH Me1 532 1.956 1.193 0.343 -0.1280 -0.4114 0.0053
- 178MeOH O2 533 1.895 1.161 0.461 0.3878 0.5261 0.5347
- 178MeOH H3 534 1.944 1.088 0.508 0.3049 -0.7476 -1.2703
- 179MeOH Me1 535 1.449 0.294 0.719 -0.8057 0.4612 -0.1056
- 179MeOH O2 536 1.550 0.323 0.806 -0.6348 -0.1625 -0.0875
- 179MeOH H3 537 1.507 0.379 0.877 1.7644 -0.4226 1.7063
- 180MeOH Me1 538 1.465 0.153 1.187 -0.1273 -0.2214 -0.4092
- 180MeOH O2 539 1.341 0.101 1.207 -0.5385 0.7000 -0.5564
- 180MeOH H3 540 1.321 0.122 1.303 -0.4513 -1.1593 -0.0985
- 181MeOH Me1 541 1.668 1.485 0.594 0.1549 0.3382 -0.0306
- 181MeOH O2 542 1.619 1.399 0.687 0.2522 -0.2158 -0.4820
- 181MeOH H3 543 1.539 1.350 0.651 -1.2259 0.7513 1.2574
- 182MeOH Me1 544 1.660 0.753 0.355 -0.3368 -0.0643 0.4344
- 182MeOH O2 545 1.614 0.869 0.302 0.3953 0.1361 0.2300
- 182MeOH H3 546 1.677 0.901 0.231 1.1164 0.2576 0.9096
- 183MeOH Me1 547 1.750 0.969 -0.002 -0.2123 -0.2399 0.0052
- 183MeOH O2 548 1.799 0.948 0.123 0.6793 0.8533 -0.1482
- 183MeOH H3 549 1.899 0.936 0.120 0.6837 0.0143 1.7570
- 184MeOH Me1 550 1.115 1.622 1.973 0.5752 -0.5004 0.3407
- 184MeOH O2 551 1.128 1.756 1.996 0.2338 -0.3645 -0.2373
- 184MeOH H3 552 1.033 1.785 1.990 0.1266 -0.1875 1.8172
- 185MeOH Me1 553 1.846 0.614 0.064 -0.0197 -0.4792 0.0334
- 185MeOH O2 554 1.891 0.511 0.140 0.9174 -0.3632 -0.3447
- 185MeOH H3 555 1.812 0.460 0.174 0.6682 -0.2952 -0.8151
- 186MeOH Me1 556 1.524 1.010 1.996 -0.3787 0.3539 0.5708
- 186MeOH O2 557 1.548 0.878 2.020 0.8093 0.4841 0.1353
- 186MeOH H3 558 1.483 0.847 2.089 1.2338 1.2915 0.9129
- 187MeOH Me1 559 2.044 0.094 1.575 -0.1793 0.6001 0.2646
- 187MeOH O2 560 2.062 0.159 1.457 -0.4245 0.4558 0.1448
- 187MeOH H3 561 2.131 0.232 1.464 -3.1867 3.9010 -3.7566
- 188MeOH Me1 562 2.316 2.175 0.427 0.2574 -0.0802 0.2714
- 188MeOH O2 563 2.375 2.296 0.406 -0.0888 0.1202 0.4603
- 188MeOH H3 564 2.302 2.363 0.394 -1.0500 -1.2288 -1.9377
- 189MeOH Me1 565 0.676 1.199 0.058 0.6105 -0.0697 0.0454
- 189MeOH O2 566 0.563 1.138 0.014 0.4120 0.6146 -0.4093
- 189MeOH H3 567 0.501 1.140 0.092 2.4637 0.1108 1.3335
- 190MeOH Me1 568 0.379 1.388 1.014 0.9225 0.6921 0.3044
- 190MeOH O2 569 0.292 1.422 1.113 0.3718 0.5826 -0.1426
- 190MeOH H3 570 0.343 1.443 1.196 0.4963 0.9290 -0.3074
- 191MeOH Me1 571 0.999 1.367 2.328 -0.5831 0.1174 -0.1262
- 191MeOH O2 572 0.980 1.502 2.320 -0.1102 0.1499 -0.8545
- 191MeOH H3 573 1.069 1.546 2.333 -0.3747 0.3548 0.4686
- 192MeOH Me1 574 1.290 0.461 1.592 0.3082 0.0698 -0.2429
- 192MeOH O2 575 1.266 0.331 1.625 -0.3151 0.0009 -0.9267
- 192MeOH H3 576 1.177 0.335 1.671 -0.5343 -3.4815 -0.8077
- 193MeOH Me1 577 2.161 2.210 1.937 -1.1429 -0.1591 -0.3326
- 193MeOH O2 578 2.173 2.075 1.945 -0.4965 -0.1025 -0.3539
- 193MeOH H3 579 2.084 2.038 1.969 -0.5676 1.0043 1.1995
- 194MeOH Me1 580 1.699 0.705 0.864 0.6144 -0.1811 0.0892
- 194MeOH O2 581 1.791 0.700 0.964 0.0426 -0.2221 0.6229
- 194MeOH H3 582 1.829 0.792 0.966 -1.0126 0.4869 -3.2787
- 195MeOH Me1 583 2.016 1.702 2.207 0.2676 0.1702 -0.8090
- 195MeOH O2 584 1.915 1.730 2.121 -0.4681 -0.0993 -0.0449
- 195MeOH H3 585 1.918 1.647 2.065 3.0861 0.5265 -0.9909
- 196MeOH Me1 586 1.223 0.083 0.889 0.4427 -0.8781 0.1598
- 196MeOH O2 587 1.172 0.094 1.015 0.3079 -0.3310 0.0617
- 196MeOH H3 588 1.246 0.070 1.078 1.3110 -1.9286 -1.5948
- 197MeOH Me1 589 0.873 2.276 1.115 0.3361 -0.0261 -0.1060
- 197MeOH O2 590 0.945 2.385 1.151 0.0934 0.0770 0.0678
- 197MeOH H3 591 1.027 2.385 1.094 0.7136 -1.0407 0.9293
- 198MeOH Me1 592 1.650 0.395 2.042 0.1659 0.4102 1.0420
- 198MeOH O2 593 1.750 0.378 2.132 0.4560 -0.0817 0.6319
- 198MeOH H3 594 1.834 0.378 2.079 0.7399 -0.7330 1.0524
- 199MeOH Me1 595 0.997 0.610 1.714 0.6843 -0.0875 0.1024
- 199MeOH O2 596 1.009 0.678 1.596 0.2519 -0.3856 -0.1154
- 199MeOH H3 597 0.927 0.734 1.593 1.1090 0.9276 0.2500
- 200MeOH Me1 598 0.159 1.061 1.678 -0.1284 0.3703 -0.1567
- 200MeOH O2 599 0.235 1.053 1.566 0.2481 -0.3841 0.1438
- 200MeOH H3 600 0.209 1.116 1.493 0.9621 -1.5520 -1.1585
- 201MeOH Me1 601 2.378 0.347 2.037 -0.2522 -0.4227 -0.2929
- 201MeOH O2 602 2.274 0.300 2.111 -0.1066 -0.7222 -0.2761
- 201MeOH H3 603 2.325 0.244 2.177 -2.1940 -0.8563 1.3314
- 202MeOH Me1 604 1.820 0.240 1.239 -0.6939 0.0909 -0.0470
- 202MeOH O2 605 1.832 0.231 1.374 -0.3774 0.2040 -0.0689
- 202MeOH H3 606 1.912 0.174 1.394 -2.3676 -2.2580 1.4116
- 203MeOH Me1 607 1.421 0.228 2.410 -0.0216 0.1861 0.5156
- 203MeOH O2 608 1.470 0.137 2.322 0.4786 0.4818 0.4852
- 203MeOH H3 609 1.562 0.158 2.287 0.1552 -0.0893 -0.7590
- 204MeOH Me1 610 0.318 1.597 1.408 -0.1053 0.0605 0.3645
- 204MeOH O2 611 0.357 1.474 1.366 -0.2018 0.0469 0.3147
- 204MeOH H3 612 0.442 1.441 1.406 -1.4846 -1.3033 2.1010
- 205MeOH Me1 613 0.420 2.144 0.890 -0.5949 0.0014 -0.2281
- 205MeOH O2 614 0.453 2.126 0.760 -0.7396 -0.3409 -0.2177
- 205MeOH H3 615 0.528 2.191 0.745 0.4209 -1.1626 1.7408
- 206MeOH Me1 616 0.005 1.749 0.285 0.3653 0.0547 -0.2391
- 206MeOH O2 617 0.058 1.872 0.259 -0.3065 0.3631 -0.1687
- 206MeOH H3 618 0.000 1.912 0.188 -0.4543 1.2062 0.4134
- 207MeOH Me1 619 0.457 0.336 1.726 0.0625 0.0259 0.0646
- 207MeOH O2 620 0.380 0.346 1.614 0.0641 0.2163 0.0802
- 207MeOH H3 621 0.442 0.367 1.538 -0.1585 -1.6711 -0.6659
- 208MeOH Me1 622 1.869 0.266 0.837 0.0661 0.4074 -0.0768
- 208MeOH O2 623 1.797 0.220 0.732 0.0055 -0.4702 0.3405
- 208MeOH H3 624 1.699 0.238 0.745 0.1459 -0.2419 1.0804
- 209MeOH Me1 625 1.071 1.747 0.315 -0.3634 0.2134 0.1570
- 209MeOH O2 626 1.147 1.645 0.266 -0.1299 0.4341 0.0584
- 209MeOH H3 627 1.234 1.675 0.228 -0.8945 2.4492 -0.2345
- 210MeOH Me1 628 0.824 0.205 2.292 -0.3601 0.4955 0.2500
- 210MeOH O2 629 0.756 0.178 2.178 0.4357 0.1039 -0.1380
- 210MeOH H3 630 0.799 0.093 2.145 1.8000 -0.2265 2.2483
- 211MeOH Me1 631 0.026 0.812 1.405 0.0132 -0.5764 -0.2784
- 211MeOH O2 632 0.047 0.762 1.280 -0.2992 -0.3752 -0.4125
- 211MeOH H3 633 -0.032 0.789 1.225 0.1530 1.4583 -0.2314
- 212MeOH Me1 634 0.143 1.891 0.703 -0.2765 0.0541 -0.1174
- 212MeOH O2 635 0.079 1.940 0.813 -0.0905 -0.1157 0.0671
- 212MeOH H3 636 0.107 1.899 0.899 0.3207 0.7602 0.3603
- 213MeOH Me1 637 1.655 0.934 1.277 0.1529 -0.2342 0.1740
- 213MeOH O2 638 1.746 0.873 1.358 -0.1524 -0.3261 0.4482
- 213MeOH H3 639 1.827 0.930 1.361 0.2865 -0.9801 1.2999
- 214MeOH Me1 640 0.086 2.282 0.975 1.1934 0.1688 0.1377
- 214MeOH O2 641 0.045 2.156 1.006 0.3009 0.2934 -0.5001
- 214MeOH H3 642 0.057 2.100 0.924 0.6836 0.0237 -0.2629
- 215MeOH Me1 643 1.688 1.620 1.296 -0.0155 -0.2486 -0.2554
- 215MeOH O2 644 1.778 1.714 1.256 0.0044 -0.1835 -0.0567
- 215MeOH H3 645 1.806 1.695 1.161 -2.4357 -0.2018 -0.8487
- 216MeOH Me1 646 1.738 1.025 1.652 -0.3007 0.2770 -0.2342
- 216MeOH O2 647 1.858 0.976 1.694 -0.1938 0.6109 -0.1461
- 216MeOH H3 648 1.836 0.929 1.779 2.2323 0.5622 0.5198
- 2.36191 2.36191 2.36191
+++ /dev/null
-;
-; File 'mdout.mdp' was generated
-; By user: spoel (291)
-; On host: chagall
-; At date: Mon Dec 15 13:52:23 2003
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-title = Yo
-cpp = /usr/bin/cpp
-include =
-define =
-
-; RUN CONTROL PARAMETERS
-integrator = md
-; Start time and timestep in ps
-tinit = 0
-dt = 0.002
-nsteps = 10000
-; For exact run continuation or redoing part of a run
-init-step = 0
-; mode for center of mass motion removal
-comm-mode = Linear
-; number of steps for center of mass motion removal
-nstcomm = 1
-; group(s) for center of mass motion removal
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS
-; Temperature, friction coefficient (amu/ps) and random seed
-bd-temp = 300
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol = 100
-emstep = 0.01
-; Max number of iterations in relax-shells
-niter = 20
-; Step size (1/ps^2) for minimization of flexible constraints
-fcstep = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep = 1000
-nbfgscorr = 10
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout = 0
-nstvout = 0
-nstfout = 0
-; Checkpointing helps you continue after crashes
-nstcheckpoint = 1000
-; Output frequency for energies to log file and energy file
-nstlog = 50
-nstenergy = 50
-; Output frequency and precision for xtc file
-nstxtcout = 50
-xtc-precision = 1000
-; This selects the subset of atoms for the xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps =
-; Selection of energy groups
-energygrps =
-
-; NEIGHBORSEARCHING PARAMETERS
-; nblist update frequency
-nstlist = 5
-; ns algorithm (simple or grid)
-ns-type = grid
-; Periodic boundary conditions: xyz (default), no (vacuum)
-; or full (infinite systems only)
-pbc = xyz
-; nblist cut-off
-rlist = 0.9
-domain-decomposition = no
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype = Cut-off
-rcoulomb-switch = 0
-rcoulomb = 0.9
-; Dielectric constant (DC) for cut-off or DC of reaction field
-epsilon-r = 1
-; Method for doing Van der Waals
-vdw-type = Cut-off
-; cut-off lengths
-rvdw-switch = 0
-rvdw = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr = EnerPres
-; Extension of the potential lookup tables beyond the cut-off
-table-extension = 1
-; Spacing for the PME/PPPM FFT grid
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier-nx = 0
-fourier-ny = 0
-fourier-nz = 0
-; EWALD/PME/PPPM parameters
-pme-order = 4
-ewald-rtol = 1e-05
-ewald-geometry = 3d
-epsilon-surface = 0
-optimize-fft = no
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb-algorithm = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii = 2
-; Salt concentration in M for Generalized Born models
-gb-saltconc = 0
-
-; IMPLICIT SOLVENT (for use with Generalized Born electrostatics)
-implicit-solvent = No
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling
-Tcoupl = berendsen
-; Groups to couple separately
-tc-grps = System
-; Time constant (ps) and reference temperature (K)
-tau-t = 0.1
-ref-t = 300
-; Pressure coupling
-Pcoupl = berendsen
-Pcoupltype = isotropic
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau-p = 1.0
-compressibility = 4.5e-5
-ref-p = 1.0
-; Random seed for Andersen thermostat
-andersen-seed = 815131
-
-; SIMULATED ANNEALING
-; Type of annealing for each temperature group (no/single/periodic)
-annealing = no
-; Number of time points to use for specifying annealing in each group
-annealing-npoints =
-; List of times at the annealing points for each group
-annealing-time =
-; Temp. at each annealing point, for each group.
-annealing-temp =
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen-vel = yes
-gen-temp = 300
-gen-seed = 1993
-
-; OPTIONS FOR BONDS
-constraints = all-bonds
-; Type of constraint algorithm
-constraint-algorithm = Lincs
-; Do not constrain the start configuration
-unconstrained-start = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR = no
-; Relative tolerance of shake
-shake-tol = 1e-04
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter = 1
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials
-morse = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl =
-
-; NMR refinement stuff
-; Distance restraints type: No, Simple or Ensemble
-disre = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0
-; Output frequency for pair distances to energy file
-nstdisreout = 100
-; Orientation restraints: No or Yes
-orire = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc = 0
-orire-tau = 0
-orire-fitgrp =
-; Output frequency for trace(SD) to energy file
-nstorireout = 100
-; Dihedral angle restraints: No, Simple or Ensemble
-dihre = No
-dihre-fc = 1000
-dihre-tau = 0
-; Output frequency for dihedral values to energy file
-nstdihreout = 100
-
-; Free energy control stuff
-free-energy = no
-init-lambda = 0
-delta-lambda = 0
-sc-alpha = 0
-sc-sigma = 0.3
-
-; Non-equilibrium MD stuff
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-
-; Electric fields
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; User defined thingies
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
+++ /dev/null
-[ MeOH ]
- 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
- 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
- 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
- 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
- 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75
- 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
- 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105
- 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
- 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135
- 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150
- 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
- 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195
- 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210
- 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225
- 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240
- 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255
- 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270
- 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285
- 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300
- 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315
- 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330
- 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345
- 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360
- 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375
- 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390
- 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405
- 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420
- 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435
- 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450
- 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465
- 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480
- 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495
- 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
- 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525
- 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540
- 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555
- 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570
- 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585
- 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600
- 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615
- 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630
- 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645
- 646 647 648
-[ ME1 ]
- 1 4 7 10 13 16 19 22 25 28 31 34 37 40 43
- 46 49 52 55 58 61 64 67 70 73 76 79 82 85 88
- 91 94 97 100 103 106 109 112 115 118 121 124 127 130 133
- 136 139 142 145 148 151 154 157 160 163 166 169 172 175 178
- 181 184 187 190 193 196 199 202 205 208 211 214 217 220 223
- 226 229 232 235 238 241 244 247 250 253 256 259 262 265 268
- 271 274 277 280 283 286 289 292 295 298 301 304 307 310 313
- 316 319 322 325 328 331 334 337 340 343 346 349 352 355 358
- 361 364 367 370 373 376 379 382 385 388 391 394 397 400 403
- 406 409 412 415 418 421 424 427 430 433 436 439 442 445 448
- 451 454 457 460 463 466 469 472 475 478 481 484 487 490 493
- 496 499 502 505 508 511 514 517 520 523 526 529 532 535 538
- 541 544 547 550 553 556 559 562 565 568 571 574 577 580 583
- 586 589 592 595 598 601 604 607 610 613 616 619 622 625 628
- 631 634 637 640 643 646
-[ O2 ]
- 2 5 8 11 14 17 20 23 26 29 32 35 38 41 44
- 47 50 53 56 59 62 65 68 71 74 77 80 83 86 89
- 92 95 98 101 104 107 110 113 116 119 122 125 128 131 134
- 137 140 143 146 149 152 155 158 161 164 167 170 173 176 179
- 182 185 188 191 194 197 200 203 206 209 212 215 218 221 224
- 227 230 233 236 239 242 245 248 251 254 257 260 263 266 269
- 272 275 278 281 284 287 290 293 296 299 302 305 308 311 314
- 317 320 323 326 329 332 335 338 341 344 347 350 353 356 359
- 362 365 368 371 374 377 380 383 386 389 392 395 398 401 404
- 407 410 413 416 419 422 425 428 431 434 437 440 443 446 449
- 452 455 458 461 464 467 470 473 476 479 482 485 488 491 494
- 497 500 503 506 509 512 515 518 521 524 527 530 533 536 539
- 542 545 548 551 554 557 560 563 566 569 572 575 578 581 584
- 587 590 593 596 599 602 605 608 611 614 617 620 623 626 629
- 632 635 638 641 644 647
+++ /dev/null
-#ifndef _FF_GROMOS96
-
-[ atomtypes ]
-; type mass charge ptype c6 c12
- OMet 15.999 -0.69 A 2.6169e-3 2.5231e-6
- OW 15.999 -0.82 A 2.6170e-3 2.6330e-6
- CMet 15.035 0.29 A 8.8758e-3 17.8426e-6
- H 1.008 0.4 A 0.0 0.0
- HW 1.008 0.41 A 0.0 0.0
-#endif
-
-[ moleculetype ]
-; name nrexcl
-Methanol 2
-
-[ atoms ]
-; nr type resnr residu atom cgnr charge mass
-#ifdef _FF_GROMOS96
-1 CMet 1 MeOH Me1 1 0.176 15.035
-2 OMet 1 MeOH O2 1 -0.574 15.999
-3 H 1 MeOH H3 1 0.398 1.008
-#else
-1 CMet 1 MeOH Me1 1 0.29 15.035
-2 OMet 1 MeOH O2 1 -0.69 15.999
-3 H 1 MeOH H3 1 0.40 1.008
-#endif
-
-[ bonds ]
-; ai aj funct c0 c1
-1 2 1 0.13600 376560.
-2 3 1 0.10000 313800.
-
-[ angles ]
-; ai aj ak funct c0 c1
- 1 2 3 1 108.53 397.5
-
+++ /dev/null
-HEADER Pure Methanol - Yummie!
-REMARK THIS IS A SIMULATION BOX
-CRYST1 23.619 23.619 23.619 90.00 90.00 90.00 P 1 1
-MODEL 1
-ATOM 1 Me1 MeO 1 10.900 13.740 8.940 1.00 0.00
-ATOM 2 O2 MeO 1 12.050 14.390 8.630 1.00 0.00
-ATOM 3 H3 MeO 1 11.740 15.330 8.510 1.00 0.00
-ATOM 4 Me1 MeO 2 8.800 22.170 21.070 1.00 0.00
-ATOM 5 O2 MeO 2 9.420 23.380 21.010 1.00 0.00
-ATOM 6 H3 MeO 2 10.410 23.310 20.890 1.00 0.00
-ATOM 7 Me1 MeO 3 0.540 2.700 5.830 1.00 0.00
-ATOM 8 O2 MeO 3 1.060 1.560 6.370 1.00 0.00
-ATOM 9 H3 MeO 3 0.280 1.240 6.910 1.00 0.00
-ATOM 10 Me1 MeO 4 11.530 20.540 12.090 1.00 0.00
-ATOM 11 O2 MeO 4 12.470 20.870 11.150 1.00 0.00
-ATOM 12 H3 MeO 4 12.960 20.140 10.690 1.00 0.00
-ATOM 13 Me1 MeO 5 8.650 0.580 14.510 1.00 0.00
-ATOM 14 O2 MeO 5 8.120 1.470 13.630 1.00 0.00
-ATOM 15 H3 MeO 5 8.430 1.240 12.710 1.00 0.00
-ATOM 16 Me1 MeO 6 8.270 19.060 9.950 1.00 0.00
-ATOM 17 O2 MeO 6 8.850 18.050 9.240 1.00 0.00
-ATOM 18 H3 MeO 6 8.270 17.230 9.310 1.00 0.00
-ATOM 19 Me1 MeO 7 11.160 20.720 4.870 1.00 0.00
-ATOM 20 O2 MeO 7 10.030 21.450 4.750 1.00 0.00
-ATOM 21 H3 MeO 7 9.870 21.790 3.820 1.00 0.00
-ATOM 22 Me1 MeO 8 8.560 11.920 19.510 1.00 0.00
-ATOM 23 O2 MeO 8 7.740 12.940 19.130 1.00 0.00
-ATOM 24 H3 MeO 8 6.830 12.910 19.530 1.00 0.00
-ATOM 25 Me1 MeO 9 3.570 19.730 3.820 1.00 0.00
-ATOM 26 O2 MeO 9 3.410 19.040 2.660 1.00 0.00
-ATOM 27 H3 MeO 9 2.450 18.780 2.580 1.00 0.00
-ATOM 28 Me1 MeO 10 13.590 -0.000 15.800 1.00 0.00
-ATOM 29 O2 MeO 10 13.350 1.010 14.920 1.00 0.00
-ATOM 30 H3 MeO 10 13.000 1.790 15.440 1.00 0.00
-ATOM 31 Me1 MeO 11 15.040 16.270 3.180 1.00 0.00
-ATOM 32 O2 MeO 11 14.610 15.180 2.500 1.00 0.00
-ATOM 33 H3 MeO 11 15.060 14.410 2.970 1.00 0.00
-ATOM 34 Me1 MeO 12 17.080 9.720 6.120 1.00 0.00
-ATOM 35 O2 MeO 12 16.840 11.050 5.950 1.00 0.00
-ATOM 36 H3 MeO 12 17.560 11.480 5.410 1.00 0.00
-ATOM 37 Me1 MeO 13 11.700 14.010 14.770 1.00 0.00
-ATOM 38 O2 MeO 13 11.500 12.880 14.050 1.00 0.00
-ATOM 39 H3 MeO 13 11.420 12.130 14.710 1.00 0.00
-ATOM 40 Me1 MeO 14 9.460 16.690 13.170 1.00 0.00
-ATOM 41 O2 MeO 14 8.390 15.950 13.560 1.00 0.00
-ATOM 42 H3 MeO 14 8.580 14.980 13.410 1.00 0.00
-ATOM 43 Me1 MeO 15 17.670 14.070 16.150 1.00 0.00
-ATOM 44 O2 MeO 15 17.100 14.590 17.270 1.00 0.00
-ATOM 45 H3 MeO 15 17.770 15.150 17.760 1.00 0.00
-ATOM 46 Me1 MeO 16 15.880 12.000 2.770 1.00 0.00
-ATOM 47 O2 MeO 16 15.640 13.120 3.510 1.00 0.00
-ATOM 48 H3 MeO 16 15.250 12.740 4.350 1.00 0.00
-ATOM 49 Me1 MeO 17 15.720 13.190 10.890 1.00 0.00
-ATOM 50 O2 MeO 17 15.090 14.080 10.070 1.00 0.00
-ATOM 51 H3 MeO 17 15.540 14.190 9.180 1.00 0.00
-ATOM 52 Me1 MeO 18 12.630 1.730 20.610 1.00 0.00
-ATOM 53 O2 MeO 18 11.880 0.900 19.840 1.00 0.00
-ATOM 54 H3 MeO 18 12.250 -0.020 19.740 1.00 0.00
-ATOM 55 Me1 MeO 19 20.580 20.490 16.150 1.00 0.00
-ATOM 56 O2 MeO 19 21.130 19.330 15.700 1.00 0.00
-ATOM 57 H3 MeO 19 20.520 19.040 14.970 1.00 0.00
-ATOM 58 Me1 MeO 20 7.960 18.810 19.860 1.00 0.00
-ATOM 59 O2 MeO 20 8.940 18.300 19.060 1.00 0.00
-ATOM 60 H3 MeO 20 9.250 19.000 18.410 1.00 0.00
-ATOM 61 Me1 MeO 21 22.210 5.490 1.790 1.00 0.00
-ATOM 62 O2 MeO 21 21.160 5.570 2.650 1.00 0.00
-ATOM 63 H3 MeO 21 20.280 5.420 2.190 1.00 0.00
-ATOM 64 Me1 MeO 22 16.600 14.730 23.430 1.00 0.00
-ATOM 65 O2 MeO 22 16.860 14.780 22.100 1.00 0.00
-ATOM 66 H3 MeO 22 16.120 14.310 21.630 1.00 0.00
-ATOM 67 Me1 MeO 23 21.490 1.450 11.130 1.00 0.00
-ATOM 68 O2 MeO 23 20.930 0.760 10.110 1.00 0.00
-ATOM 69 H3 MeO 23 20.000 0.460 10.330 1.00 0.00
-ATOM 70 Me1 MeO 24 20.350 15.500 3.160 1.00 0.00
-ATOM 71 O2 MeO 24 20.810 15.860 4.380 1.00 0.00
-ATOM 72 H3 MeO 24 20.160 16.510 4.770 1.00 0.00
-ATOM 73 Me1 MeO 25 1.460 15.010 17.200 1.00 0.00
-ATOM 74 O2 MeO 25 2.240 15.610 18.140 1.00 0.00
-ATOM 75 H3 MeO 25 3.070 16.090 17.860 1.00 0.00
-ATOM 76 Me1 MeO 26 7.050 18.600 15.020 1.00 0.00
-ATOM 77 O2 MeO 26 6.520 17.350 15.040 1.00 0.00
-ATOM 78 H3 MeO 26 7.160 16.700 14.620 1.00 0.00
-ATOM 79 Me1 MeO 27 18.030 16.430 9.210 1.00 0.00
-ATOM 80 O2 MeO 27 18.740 17.110 10.140 1.00 0.00
-ATOM 81 H3 MeO 27 19.110 17.920 9.700 1.00 0.00
-ATOM 82 Me1 MeO 28 5.280 9.010 21.650 1.00 0.00
-ATOM 83 O2 MeO 28 5.620 10.310 21.440 1.00 0.00
-ATOM 84 H3 MeO 28 5.510 10.750 22.330 1.00 0.00
-ATOM 85 Me1 MeO 29 15.740 21.840 22.290 1.00 0.00
-ATOM 86 O2 MeO 29 15.370 22.410 23.470 1.00 0.00
-ATOM 87 H3 MeO 29 14.710 23.150 23.320 1.00 0.00
-ATOM 88 Me1 MeO 30 7.740 9.100 14.280 1.00 0.00
-ATOM 89 O2 MeO 30 8.020 8.330 15.360 1.00 0.00
-ATOM 90 H3 MeO 30 7.240 8.460 15.980 1.00 0.00
-ATOM 91 Me1 MeO 31 22.290 7.960 9.830 1.00 0.00
-ATOM 92 O2 MeO 31 22.070 7.830 11.170 1.00 0.00
-ATOM 93 H3 MeO 31 21.220 7.340 11.350 1.00 0.00
-ATOM 94 Me1 MeO 32 19.130 5.940 15.270 1.00 0.00
-ATOM 95 O2 MeO 32 18.560 7.100 15.690 1.00 0.00
-ATOM 96 H3 MeO 32 17.920 7.420 14.990 1.00 0.00
-ATOM 97 Me1 MeO 33 9.890 23.340 1.480 1.00 0.00
-ATOM 98 O2 MeO 33 10.300 22.250 2.170 1.00 0.00
-ATOM 99 H3 MeO 33 10.550 21.550 1.500 1.00 0.00
-ATOM 100 Me1 MeO 34 0.680 12.980 13.690 1.00 0.00
-ATOM 101 O2 MeO 34 1.890 12.580 14.160 1.00 0.00
-ATOM 102 H3 MeO 34 2.620 13.250 14.000 1.00 0.00
-ATOM 103 Me1 MeO 35 -0.140 11.430 10.950 1.00 0.00
-ATOM 104 O2 MeO 35 0.580 10.740 10.020 1.00 0.00
-ATOM 105 H3 MeO 35 1.080 10.080 10.580 1.00 0.00
-ATOM 106 Me1 MeO 36 20.450 8.710 5.310 1.00 0.00
-ATOM 107 O2 MeO 36 20.230 9.660 6.260 1.00 0.00
-ATOM 108 H3 MeO 36 21.070 9.620 6.810 1.00 0.00
-ATOM 109 Me1 MeO 37 1.150 18.890 11.300 1.00 0.00
-ATOM 110 O2 MeO 37 1.970 18.380 10.340 1.00 0.00
-ATOM 111 H3 MeO 37 2.930 18.270 10.580 1.00 0.00
-ATOM 112 Me1 MeO 38 14.910 17.060 16.760 1.00 0.00
-ATOM 113 O2 MeO 38 13.760 16.560 17.290 1.00 0.00
-ATOM 114 H3 MeO 38 13.520 17.090 18.100 1.00 0.00
-ATOM 115 Me1 MeO 39 18.690 7.460 19.300 1.00 0.00
-ATOM 116 O2 MeO 39 17.930 8.540 19.000 1.00 0.00
-ATOM 117 H3 MeO 39 17.140 8.510 19.620 1.00 0.00
-ATOM 118 Me1 MeO 40 2.840 15.180 21.160 1.00 0.00
-ATOM 119 O2 MeO 40 3.620 14.070 21.240 1.00 0.00
-ATOM 120 H3 MeO 40 4.220 14.010 20.450 1.00 0.00
-ATOM 121 Me1 MeO 41 6.310 3.560 4.590 1.00 0.00
-ATOM 122 O2 MeO 41 5.550 4.490 3.950 1.00 0.00
-ATOM 123 H3 MeO 41 5.530 4.210 2.990 1.00 0.00
-ATOM 124 Me1 MeO 42 5.300 -0.330 -0.110 1.00 0.00
-ATOM 125 O2 MeO 42 5.390 0.770 0.680 1.00 0.00
-ATOM 126 H3 MeO 42 5.330 0.590 1.660 1.00 0.00
-ATOM 127 Me1 MeO 43 13.470 5.560 2.830 1.00 0.00
-ATOM 128 O2 MeO 43 13.800 4.260 3.070 1.00 0.00
-ATOM 129 H3 MeO 43 13.040 3.630 3.250 1.00 0.00
-ATOM 130 Me1 MeO 44 1.180 19.290 22.660 1.00 0.00
-ATOM 131 O2 MeO 44 -0.120 18.880 22.630 1.00 0.00
-ATOM 132 H3 MeO 44 -0.380 18.890 21.660 1.00 0.00
-ATOM 133 Me1 MeO 45 19.850 19.190 4.700 1.00 0.00
-ATOM 134 O2 MeO 45 19.760 18.020 5.390 1.00 0.00
-ATOM 135 H3 MeO 45 20.430 18.180 6.120 1.00 0.00
-ATOM 136 Me1 MeO 46 18.320 2.130 24.070 1.00 0.00
-ATOM 137 O2 MeO 46 17.310 1.890 23.190 1.00 0.00
-ATOM 138 H3 MeO 46 17.440 2.570 22.470 1.00 0.00
-ATOM 139 Me1 MeO 47 21.150 21.740 12.430 1.00 0.00
-ATOM 140 O2 MeO 47 21.340 21.280 11.160 1.00 0.00
-ATOM 141 H3 MeO 47 22.280 21.530 10.920 1.00 0.00
-ATOM 142 Me1 MeO 48 14.790 9.840 9.630 1.00 0.00
-ATOM 143 O2 MeO 48 13.550 9.680 9.090 1.00 0.00
-ATOM 144 H3 MeO 48 13.750 9.140 8.270 1.00 0.00
-ATOM 145 Me1 MeO 49 4.380 10.710 3.330 1.00 0.00
-ATOM 146 O2 MeO 49 4.060 11.160 2.080 1.00 0.00
-ATOM 147 H3 MeO 49 3.330 11.840 2.020 1.00 0.00
-ATOM 148 Me1 MeO 50 9.220 8.950 22.100 1.00 0.00
-ATOM 149 O2 MeO 50 10.250 9.830 21.970 1.00 0.00
-ATOM 150 H3 MeO 50 10.460 9.940 21.000 1.00 0.00
-ATOM 151 Me1 MeO 51 5.460 12.240 14.970 1.00 0.00
-ATOM 152 O2 MeO 51 5.610 13.590 14.940 1.00 0.00
-ATOM 153 H3 MeO 51 6.350 13.860 15.550 1.00 0.00
-ATOM 154 Me1 MeO 52 9.440 21.230 16.480 1.00 0.00
-ATOM 155 O2 MeO 52 8.700 20.390 17.250 1.00 0.00
-ATOM 156 H3 MeO 52 7.910 20.930 17.520 1.00 0.00
-ATOM 157 Me1 MeO 53 4.150 20.280 17.540 1.00 0.00
-ATOM 158 O2 MeO 53 4.580 20.770 18.740 1.00 0.00
-ATOM 159 H3 MeO 53 3.760 21.180 19.150 1.00 0.00
-ATOM 160 Me1 MeO 54 21.750 -0.110 7.190 1.00 0.00
-ATOM 161 O2 MeO 54 22.220 1.050 7.720 1.00 0.00
-ATOM 162 H3 MeO 54 21.660 1.280 8.520 1.00 0.00
-ATOM 163 Me1 MeO 55 18.490 10.490 10.260 1.00 0.00
-ATOM 164 O2 MeO 55 18.850 9.310 9.680 1.00 0.00
-ATOM 165 H3 MeO 55 19.460 9.530 8.910 1.00 0.00
-ATOM 166 Me1 MeO 56 5.900 7.250 5.930 1.00 0.00
-ATOM 167 O2 MeO 56 5.890 5.920 6.180 1.00 0.00
-ATOM 168 H3 MeO 56 5.660 5.500 5.300 1.00 0.00
-ATOM 169 Me1 MeO 57 20.320 13.510 8.230 1.00 0.00
-ATOM 170 O2 MeO 57 21.100 12.590 7.590 1.00 0.00
-ATOM 171 H3 MeO 57 22.000 13.010 7.640 1.00 0.00
-ATOM 172 Me1 MeO 58 9.050 4.170 1.930 1.00 0.00
-ATOM 173 O2 MeO 58 10.280 3.580 2.000 1.00 0.00
-ATOM 174 H3 MeO 58 10.520 3.620 2.970 1.00 0.00
-ATOM 175 Me1 MeO 59 3.360 9.990 8.200 1.00 0.00
-ATOM 176 O2 MeO 59 2.970 9.300 9.310 1.00 0.00
-ATOM 177 H3 MeO 59 2.660 8.390 9.030 1.00 0.00
-ATOM 178 Me1 MeO 60 -0.550 15.000 11.000 1.00 0.00
-ATOM 179 O2 MeO 60 0.460 14.600 10.190 1.00 0.00
-ATOM 180 H3 MeO 60 1.350 14.690 10.650 1.00 0.00
-ATOM 181 Me1 MeO 61 8.630 15.260 16.840 1.00 0.00
-ATOM 182 O2 MeO 61 7.900 14.160 16.530 1.00 0.00
-ATOM 183 H3 MeO 61 8.030 13.590 17.340 1.00 0.00
-ATOM 184 Me1 MeO 62 11.970 10.830 19.070 1.00 0.00
-ATOM 185 O2 MeO 62 11.210 9.790 19.500 1.00 0.00
-ATOM 186 H3 MeO 62 11.600 9.020 18.980 1.00 0.00
-ATOM 187 Me1 MeO 63 23.080 12.900 4.170 1.00 0.00
-ATOM 188 O2 MeO 63 23.330 14.150 3.690 1.00 0.00
-ATOM 189 H3 MeO 63 22.440 14.590 3.710 1.00 0.00
-ATOM 190 Me1 MeO 64 2.160 22.630 20.560 1.00 0.00
-ATOM 191 O2 MeO 64 1.970 21.640 19.650 1.00 0.00
-ATOM 192 H3 MeO 64 1.130 21.110 19.800 1.00 0.00
-ATOM 193 Me1 MeO 65 2.430 6.610 7.230 1.00 0.00
-ATOM 194 O2 MeO 65 2.460 6.930 8.550 1.00 0.00
-ATOM 195 H3 MeO 65 2.070 6.110 8.960 1.00 0.00
-ATOM 196 Me1 MeO 66 20.690 5.110 6.140 1.00 0.00
-ATOM 197 O2 MeO 66 21.750 5.520 5.390 1.00 0.00
-ATOM 198 H3 MeO 66 21.360 5.410 4.480 1.00 0.00
-ATOM 199 Me1 MeO 67 0.960 21.540 16.150 1.00 0.00
-ATOM 200 O2 MeO 67 1.680 20.560 15.550 1.00 0.00
-ATOM 201 H3 MeO 67 0.960 19.880 15.400 1.00 0.00
-ATOM 202 Me1 MeO 68 14.520 12.530 17.030 1.00 0.00
-ATOM 203 O2 MeO 68 15.150 13.120 18.080 1.00 0.00
-ATOM 204 H3 MeO 68 15.880 13.730 17.770 1.00 0.00
-ATOM 205 Me1 MeO 69 5.090 18.330 22.990 1.00 0.00
-ATOM 206 O2 MeO 69 6.440 18.230 22.860 1.00 0.00
-ATOM 207 H3 MeO 69 6.650 17.260 22.750 1.00 0.00
-ATOM 208 Me1 MeO 70 13.110 4.370 10.250 1.00 0.00
-ATOM 209 O2 MeO 70 14.430 4.650 10.110 1.00 0.00
-ATOM 210 H3 MeO 70 14.660 4.990 11.020 1.00 0.00
-ATOM 211 Me1 MeO 71 22.660 0.950 0.250 1.00 0.00
-ATOM 212 O2 MeO 71 23.680 1.610 -0.350 1.00 0.00
-ATOM 213 H3 MeO 71 24.300 1.990 0.340 1.00 0.00
-ATOM 214 Me1 MeO 72 0.960 8.650 3.210 1.00 0.00
-ATOM 215 O2 MeO 72 0.680 8.670 1.870 1.00 0.00
-ATOM 216 H3 MeO 72 1.230 8.020 1.360 1.00 0.00
-ATOM 217 Me1 MeO 73 11.630 18.190 7.730 1.00 0.00
-ATOM 218 O2 MeO 73 10.980 17.030 8.020 1.00 0.00
-ATOM 219 H3 MeO 73 10.180 17.490 8.420 1.00 0.00
-ATOM 220 Me1 MeO 74 20.500 3.840 18.950 1.00 0.00
-ATOM 221 O2 MeO 74 20.160 3.680 20.260 1.00 0.00
-ATOM 222 H3 MeO 74 21.000 3.400 20.720 1.00 0.00
-ATOM 223 Me1 MeO 75 1.860 3.280 2.530 1.00 0.00
-ATOM 224 O2 MeO 75 2.070 2.570 1.390 1.00 0.00
-ATOM 225 H3 MeO 75 2.240 1.660 1.760 1.00 0.00
-ATOM 226 Me1 MeO 76 8.260 14.780 5.850 1.00 0.00
-ATOM 227 O2 MeO 76 7.870 14.230 4.680 1.00 0.00
-ATOM 228 H3 MeO 76 8.650 13.700 4.340 1.00 0.00
-ATOM 229 Me1 MeO 77 13.510 16.080 12.330 1.00 0.00
-ATOM 230 O2 MeO 77 13.610 16.120 10.980 1.00 0.00
-ATOM 231 H3 MeO 77 14.060 15.270 10.720 1.00 0.00
-ATOM 232 Me1 MeO 78 4.420 10.490 12.160 1.00 0.00
-ATOM 233 O2 MeO 78 3.330 11.070 11.590 1.00 0.00
-ATOM 234 H3 MeO 78 3.180 10.720 10.670 1.00 0.00
-ATOM 235 Me1 MeO 79 5.140 -0.830 4.300 1.00 0.00
-ATOM 236 O2 MeO 79 5.090 0.100 3.300 1.00 0.00
-ATOM 237 H3 MeO 79 4.730 0.890 3.790 1.00 0.00
-ATOM 238 Me1 MeO 80 18.350 20.250 20.400 1.00 0.00
-ATOM 239 O2 MeO 80 19.500 19.640 20.010 1.00 0.00
-ATOM 240 H3 MeO 80 19.320 18.720 20.350 1.00 0.00
-ATOM 241 Me1 MeO 81 5.390 12.230 6.450 1.00 0.00
-ATOM 242 O2 MeO 81 6.050 12.180 5.270 1.00 0.00
-ATOM 243 H3 MeO 81 6.590 12.990 5.050 1.00 0.00
-ATOM 244 Me1 MeO 82 5.440 17.350 11.610 1.00 0.00
-ATOM 245 O2 MeO 82 4.240 17.980 11.550 1.00 0.00
-ATOM 246 H3 MeO 82 4.160 18.680 12.260 1.00 0.00
-ATOM 247 Me1 MeO 83 5.260 4.870 9.390 1.00 0.00
-ATOM 248 O2 MeO 83 6.220 4.700 8.450 1.00 0.00
-ATOM 249 H3 MeO 83 5.990 5.200 7.620 1.00 0.00
-ATOM 250 Me1 MeO 84 4.390 2.740 20.900 1.00 0.00
-ATOM 251 O2 MeO 84 5.310 2.200 20.040 1.00 0.00
-ATOM 252 H3 MeO 84 6.170 2.320 20.530 1.00 0.00
-ATOM 253 Me1 MeO 85 8.070 23.250 7.360 1.00 0.00
-ATOM 254 O2 MeO 85 6.810 22.740 7.310 1.00 0.00
-ATOM 255 H3 MeO 85 6.810 22.220 6.450 1.00 0.00
-ATOM 256 Me1 MeO 86 12.700 6.780 19.670 1.00 0.00
-ATOM 257 O2 MeO 86 12.560 7.750 18.730 1.00 0.00
-ATOM 258 H3 MeO 86 13.360 7.720 18.140 1.00 0.00
-ATOM 259 Me1 MeO 87 5.010 1.310 10.390 1.00 0.00
-ATOM 260 O2 MeO 87 3.670 1.250 10.210 1.00 0.00
-ATOM 261 H3 MeO 87 3.510 1.620 9.290 1.00 0.00
-ATOM 262 Me1 MeO 88 14.260 7.270 23.170 1.00 0.00
-ATOM 263 O2 MeO 88 14.020 8.320 22.340 1.00 0.00
-ATOM 264 H3 MeO 88 13.490 9.090 22.690 1.00 0.00
-ATOM 265 Me1 MeO 89 21.990 10.800 0.760 1.00 0.00
-ATOM 266 O2 MeO 89 21.890 9.540 1.240 1.00 0.00
-ATOM 267 H3 MeO 89 22.830 9.210 1.400 1.00 0.00
-ATOM 268 Me1 MeO 90 2.340 6.350 23.070 1.00 0.00
-ATOM 269 O2 MeO 90 1.120 6.810 23.450 1.00 0.00
-ATOM 270 H3 MeO 90 0.700 7.010 22.560 1.00 0.00
-ATOM 271 Me1 MeO 91 21.450 11.750 16.460 1.00 0.00
-ATOM 272 O2 MeO 91 20.190 11.720 15.940 1.00 0.00
-ATOM 273 H3 MeO 91 19.680 10.880 16.130 1.00 0.00
-ATOM 274 Me1 MeO 92 16.200 3.290 16.220 1.00 0.00
-ATOM 275 O2 MeO 92 16.140 3.700 14.920 1.00 0.00
-ATOM 276 H3 MeO 92 17.060 3.410 14.680 1.00 0.00
-ATOM 277 Me1 MeO 93 11.220 10.440 11.390 1.00 0.00
-ATOM 278 O2 MeO 93 11.160 10.520 10.030 1.00 0.00
-ATOM 279 H3 MeO 93 12.000 10.210 9.570 1.00 0.00
-ATOM 280 Me1 MeO 94 10.690 6.650 10.620 1.00 0.00
-ATOM 281 O2 MeO 94 9.700 6.830 11.540 1.00 0.00
-ATOM 282 H3 MeO 94 9.050 7.470 11.120 1.00 0.00
-ATOM 283 Me1 MeO 95 14.830 17.680 20.750 1.00 0.00
-ATOM 284 O2 MeO 95 13.930 17.590 19.740 1.00 0.00
-ATOM 285 H3 MeO 95 13.030 17.590 20.190 1.00 0.00
-ATOM 286 Me1 MeO 96 7.150 20.830 1.510 1.00 0.00
-ATOM 287 O2 MeO 96 7.950 20.140 0.670 1.00 0.00
-ATOM 288 H3 MeO 96 7.390 19.540 0.100 1.00 0.00
-ATOM 289 Me1 MeO 97 8.950 8.650 4.270 1.00 0.00
-ATOM 290 O2 MeO 97 9.430 7.730 3.390 1.00 0.00
-ATOM 291 H3 MeO 97 8.770 7.520 2.670 1.00 0.00
-ATOM 292 Me1 MeO 98 23.550 9.920 6.640 1.00 0.00
-ATOM 293 O2 MeO 98 22.690 10.040 7.680 1.00 0.00
-ATOM 294 H3 MeO 98 23.130 10.520 8.440 1.00 0.00
-ATOM 295 Me1 MeO 99 21.670 15.820 17.790 1.00 0.00
-ATOM 296 O2 MeO 99 21.230 16.930 18.430 1.00 0.00
-ATOM 297 H3 MeO 99 22.100 17.380 18.630 1.00 0.00
-ATOM 298 Me1 MeO 100 21.750 8.190 16.780 1.00 0.00
-ATOM 299 O2 MeO 100 20.880 8.690 15.870 1.00 0.00
-ATOM 300 H3 MeO 100 19.990 8.290 16.080 1.00 0.00
-ATOM 301 Me1 MeO 101 9.690 1.950 17.540 1.00 0.00
-ATOM 302 O2 MeO 101 10.800 2.540 18.050 1.00 0.00
-ATOM 303 H3 MeO 101 10.960 2.030 18.890 1.00 0.00
-ATOM 304 Me1 MeO 102 24.240 18.640 18.770 1.00 0.00
-ATOM 305 O2 MeO 102 23.170 18.730 19.610 1.00 0.00
-ATOM 306 H3 MeO 102 22.780 19.590 19.290 1.00 0.00
-ATOM 307 Me1 MeO 103 8.250 12.600 12.490 1.00 0.00
-ATOM 308 O2 MeO 103 8.950 13.420 13.310 1.00 0.00
-ATOM 309 H3 MeO 103 9.900 13.140 13.450 1.00 0.00
-ATOM 310 Me1 MeO 104 21.370 2.180 3.370 1.00 0.00
-ATOM 311 O2 MeO 104 21.610 0.850 3.560 1.00 0.00
-ATOM 312 H3 MeO 104 20.730 0.380 3.660 1.00 0.00
-ATOM 313 Me1 MeO 105 14.710 19.910 1.940 1.00 0.00
-ATOM 314 O2 MeO 105 15.670 19.210 2.580 1.00 0.00
-ATOM 315 H3 MeO 105 15.650 19.500 3.540 1.00 0.00
-ATOM 316 Me1 MeO 106 22.090 6.890 20.910 1.00 0.00
-ATOM 317 O2 MeO 106 23.290 7.480 21.200 1.00 0.00
-ATOM 318 H3 MeO 106 23.530 8.300 20.680 1.00 0.00
-ATOM 319 Me1 MeO 107 2.310 11.200 22.410 1.00 0.00
-ATOM 320 O2 MeO 107 2.320 11.600 21.110 1.00 0.00
-ATOM 321 H3 MeO 107 2.940 12.380 21.070 1.00 0.00
-ATOM 322 Me1 MeO 108 6.600 8.550 18.810 1.00 0.00
-ATOM 323 O2 MeO 108 6.530 8.430 17.460 1.00 0.00
-ATOM 324 H3 MeO 108 5.630 8.610 17.070 1.00 0.00
-ATOM 325 Me1 MeO 109 11.070 19.930 -0.470 1.00 0.00
-ATOM 326 O2 MeO 109 10.560 20.020 0.790 1.00 0.00
-ATOM 327 H3 MeO 109 9.560 20.020 0.770 1.00 0.00
-ATOM 328 Me1 MeO 110 10.000 4.330 13.400 1.00 0.00
-ATOM 329 O2 MeO 110 10.620 5.540 13.500 1.00 0.00
-ATOM 330 H3 MeO 110 10.280 6.020 12.690 1.00 0.00
-ATOM 331 Me1 MeO 111 20.950 18.050 12.540 1.00 0.00
-ATOM 332 O2 MeO 111 20.210 17.910 13.660 1.00 0.00
-ATOM 333 H3 MeO 111 19.360 17.450 13.400 1.00 0.00
-ATOM 334 Me1 MeO 112 1.540 1.470 13.040 1.00 0.00
-ATOM 335 O2 MeO 112 2.400 2.270 12.350 1.00 0.00
-ATOM 336 H3 MeO 112 2.730 1.760 11.550 1.00 0.00
-ATOM 337 Me1 MeO 113 6.760 8.210 1.230 1.00 0.00
-ATOM 338 O2 MeO 113 7.690 7.230 1.040 1.00 0.00
-ATOM 339 H3 MeO 113 7.580 6.940 0.090 1.00 0.00
-ATOM 340 Me1 MeO 114 17.950 22.600 10.090 1.00 0.00
-ATOM 341 O2 MeO 114 18.640 23.430 10.920 1.00 0.00
-ATOM 342 H3 MeO 114 18.790 22.800 11.680 1.00 0.00
-ATOM 343 Me1 MeO 115 3.780 2.500 6.650 1.00 0.00
-ATOM 344 O2 MeO 115 3.610 1.150 6.540 1.00 0.00
-ATOM 345 H3 MeO 115 2.650 1.090 6.290 1.00 0.00
-ATOM 346 Me1 MeO 116 3.960 21.140 12.440 1.00 0.00
-ATOM 347 O2 MeO 116 3.780 19.970 13.130 1.00 0.00
-ATOM 348 H3 MeO 116 3.390 20.110 14.040 1.00 0.00
-ATOM 349 Me1 MeO 117 14.360 21.420 6.720 1.00 0.00
-ATOM 350 O2 MeO 117 14.610 21.310 5.390 1.00 0.00
-ATOM 351 H3 MeO 117 14.570 22.220 4.990 1.00 0.00
-ATOM 352 Me1 MeO 118 13.700 13.880 21.150 1.00 0.00
-ATOM 353 O2 MeO 118 14.940 13.870 20.590 1.00 0.00
-ATOM 354 H3 MeO 118 14.890 13.610 19.630 1.00 0.00
-ATOM 355 Me1 MeO 119 21.010 19.430 1.250 1.00 0.00
-ATOM 356 O2 MeO 119 22.260 19.880 0.990 1.00 0.00
-ATOM 357 H3 MeO 119 22.680 19.500 0.160 1.00 0.00
-ATOM 358 Me1 MeO 120 3.330 5.770 12.460 1.00 0.00
-ATOM 359 O2 MeO 120 1.980 5.630 12.300 1.00 0.00
-ATOM 360 H3 MeO 120 1.530 6.500 12.490 1.00 0.00
-ATOM 361 Me1 MeO 121 4.550 11.760 18.700 1.00 0.00
-ATOM 362 O2 MeO 121 5.280 12.210 19.760 1.00 0.00
-ATOM 363 H3 MeO 121 5.460 11.440 20.370 1.00 0.00
-ATOM 364 Me1 MeO 122 22.330 4.550 13.640 1.00 0.00
-ATOM 365 O2 MeO 122 22.640 3.460 14.400 1.00 0.00
-ATOM 366 H3 MeO 122 23.610 3.480 14.630 1.00 0.00
-ATOM 367 Me1 MeO 123 -0.660 10.400 19.730 1.00 0.00
-ATOM 368 O2 MeO 123 0.500 9.750 20.000 1.00 0.00
-ATOM 369 H3 MeO 123 1.180 10.350 20.420 1.00 0.00
-ATOM 370 Me1 MeO 124 20.580 14.330 13.610 1.00 0.00
-ATOM 371 O2 MeO 124 20.480 14.150 14.960 1.00 0.00
-ATOM 372 H3 MeO 124 20.270 13.190 15.110 1.00 0.00
-ATOM 373 Me1 MeO 125 16.200 5.870 12.530 1.00 0.00
-ATOM 374 O2 MeO 125 15.200 4.970 12.750 1.00 0.00
-ATOM 375 H3 MeO 125 15.390 4.540 13.630 1.00 0.00
-ATOM 376 Me1 MeO 126 20.650 4.910 10.270 1.00 0.00
-ATOM 377 O2 MeO 126 19.960 5.940 10.830 1.00 0.00
-ATOM 378 H3 MeO 126 18.990 5.980 10.580 1.00 0.00
-ATOM 379 Me1 MeO 127 18.870 13.440 19.870 1.00 0.00
-ATOM 380 O2 MeO 127 18.930 14.710 20.360 1.00 0.00
-ATOM 381 H3 MeO 127 18.200 14.940 21.000 1.00 0.00
-ATOM 382 Me1 MeO 128 23.700 17.400 14.950 1.00 0.00
-ATOM 383 O2 MeO 128 23.510 18.680 15.350 1.00 0.00
-ATOM 384 H3 MeO 128 22.530 18.720 15.550 1.00 0.00
-ATOM 385 Me1 MeO 129 18.520 22.380 2.510 1.00 0.00
-ATOM 386 O2 MeO 129 18.930 23.390 3.330 1.00 0.00
-ATOM 387 H3 MeO 129 18.580 23.270 4.260 1.00 0.00
-ATOM 388 Me1 MeO 130 1.400 12.950 7.580 1.00 0.00
-ATOM 389 O2 MeO 130 0.200 13.490 7.930 1.00 0.00
-ATOM 390 H3 MeO 130 0.420 14.040 8.740 1.00 0.00
-ATOM 391 Me1 MeO 131 0.920 3.490 9.750 1.00 0.00
-ATOM 392 O2 MeO 131 1.330 4.750 10.060 1.00 0.00
-ATOM 393 H3 MeO 131 1.360 4.880 11.050 1.00 0.00
-ATOM 394 Me1 MeO 132 7.820 18.930 6.360 1.00 0.00
-ATOM 395 O2 MeO 132 7.280 20.090 5.900 1.00 0.00
-ATOM 396 H3 MeO 132 8.100 20.620 5.690 1.00 0.00
-ATOM 397 Me1 MeO 133 4.300 16.870 7.780 1.00 0.00
-ATOM 398 O2 MeO 133 5.190 15.990 7.240 1.00 0.00
-ATOM 399 H3 MeO 133 4.830 15.920 6.300 1.00 0.00
-ATOM 400 Me1 MeO 134 18.020 -0.890 6.360 1.00 0.00
-ATOM 401 O2 MeO 134 17.630 0.190 5.630 1.00 0.00
-ATOM 402 H3 MeO 134 17.650 1.050 6.150 1.00 0.00
-ATOM 403 Me1 MeO 135 13.070 6.950 7.160 1.00 0.00
-ATOM 404 O2 MeO 135 13.830 8.070 7.100 1.00 0.00
-ATOM 405 H3 MeO 135 13.910 8.280 6.130 1.00 0.00
-ATOM 406 Me1 MeO 136 9.820 5.830 6.590 1.00 0.00
-ATOM 407 O2 MeO 136 9.930 4.480 6.410 1.00 0.00
-ATOM 408 H3 MeO 136 9.180 4.140 6.990 1.00 0.00
-ATOM 409 Me1 MeO 137 5.620 4.840 0.650 1.00 0.00
-ATOM 410 O2 MeO 137 5.610 3.710 1.400 1.00 0.00
-ATOM 411 H3 MeO 137 5.650 2.950 0.760 1.00 0.00
-ATOM 412 Me1 MeO 138 17.070 22.660 13.790 1.00 0.00
-ATOM 413 O2 MeO 138 18.100 22.070 13.130 1.00 0.00
-ATOM 414 H3 MeO 138 17.780 21.150 12.940 1.00 0.00
-ATOM 415 Me1 MeO 139 4.150 7.740 15.470 1.00 0.00
-ATOM 416 O2 MeO 139 4.340 9.040 15.790 1.00 0.00
-ATOM 417 H3 MeO 139 3.510 9.600 15.730 1.00 0.00
-ATOM 418 Me1 MeO 140 13.310 12.520 6.500 1.00 0.00
-ATOM 419 O2 MeO 140 14.400 12.420 5.700 1.00 0.00
-ATOM 420 H3 MeO 140 14.850 11.560 5.970 1.00 0.00
-ATOM 421 Me1 MeO 141 21.980 17.480 8.140 1.00 0.00
-ATOM 422 O2 MeO 141 22.000 18.560 7.320 1.00 0.00
-ATOM 423 H3 MeO 141 22.970 18.790 7.310 1.00 0.00
-ATOM 424 Me1 MeO 142 1.510 6.300 18.240 1.00 0.00
-ATOM 425 O2 MeO 142 0.510 6.290 17.320 1.00 0.00
-ATOM 426 H3 MeO 142 0.720 5.470 16.790 1.00 0.00
-ATOM 427 Me1 MeO 143 19.150 19.820 7.890 1.00 0.00
-ATOM 428 O2 MeO 143 19.650 19.390 9.080 1.00 0.00
-ATOM 429 H3 MeO 143 20.630 19.330 8.900 1.00 0.00
-ATOM 430 Me1 MeO 144 16.830 3.780 3.740 1.00 0.00
-ATOM 431 O2 MeO 144 16.300 4.250 2.580 1.00 0.00
-ATOM 432 H3 MeO 144 15.390 4.580 2.820 1.00 0.00
-ATOM 433 Me1 MeO 145 9.900 10.910 7.080 1.00 0.00
-ATOM 434 O2 MeO 145 9.310 10.500 8.230 1.00 0.00
-ATOM 435 H3 MeO 145 10.010 10.610 8.940 1.00 0.00
-ATOM 436 Me1 MeO 146 3.460 14.390 4.780 1.00 0.00
-ATOM 437 O2 MeO 146 4.190 15.540 4.750 1.00 0.00
-ATOM 438 H3 MeO 146 4.540 15.660 3.820 1.00 0.00
-ATOM 439 Me1 MeO 147 11.500 1.860 5.190 1.00 0.00
-ATOM 440 O2 MeO 147 11.570 3.120 4.680 1.00 0.00
-ATOM 441 H3 MeO 147 11.020 3.670 5.300 1.00 0.00
-ATOM 442 Me1 MeO 148 6.650 17.090 2.520 1.00 0.00
-ATOM 443 O2 MeO 148 5.350 17.050 2.910 1.00 0.00
-ATOM 444 H3 MeO 148 4.970 17.980 2.850 1.00 0.00
-ATOM 445 Me1 MeO 149 15.430 20.990 18.360 1.00 0.00
-ATOM 446 O2 MeO 149 14.940 22.250 18.520 1.00 0.00
-ATOM 447 H3 MeO 149 15.530 22.780 19.130 1.00 0.00
-ATOM 448 Me1 MeO 150 11.840 20.870 19.400 1.00 0.00
-ATOM 449 O2 MeO 150 12.360 22.130 19.350 1.00 0.00
-ATOM 450 H3 MeO 150 13.260 22.010 18.930 1.00 0.00
-ATOM 451 Me1 MeO 151 7.980 5.220 21.180 1.00 0.00
-ATOM 452 O2 MeO 151 8.290 5.600 22.450 1.00 0.00
-ATOM 453 H3 MeO 151 9.170 5.240 22.750 1.00 0.00
-ATOM 454 Me1 MeO 152 6.910 15.360 21.400 1.00 0.00
-ATOM 455 O2 MeO 152 7.160 15.750 22.680 1.00 0.00
-ATOM 456 H3 MeO 152 8.110 15.520 22.890 1.00 0.00
-ATOM 457 Me1 MeO 153 11.900 18.310 15.300 1.00 0.00
-ATOM 458 O2 MeO 153 11.630 17.250 16.100 1.00 0.00
-ATOM 459 H3 MeO 153 12.400 16.710 16.430 1.00 0.00
-ATOM 460 Me1 MeO 154 13.100 7.960 13.570 1.00 0.00
-ATOM 461 O2 MeO 154 12.690 8.020 14.870 1.00 0.00
-ATOM 462 H3 MeO 154 11.890 7.440 14.950 1.00 0.00
-ATOM 463 Me1 MeO 155 6.460 4.780 14.090 1.00 0.00
-ATOM 464 O2 MeO 155 6.090 3.480 14.230 1.00 0.00
-ATOM 465 H3 MeO 155 6.840 2.880 13.960 1.00 0.00
-ATOM 466 Me1 MeO 156 7.440 14.990 10.090 1.00 0.00
-ATOM 467 O2 MeO 156 7.220 16.000 9.200 1.00 0.00
-ATOM 468 H3 MeO 156 6.390 15.770 8.700 1.00 0.00
-ATOM 469 Me1 MeO 157 15.250 18.900 9.840 1.00 0.00
-ATOM 470 O2 MeO 157 13.890 18.810 9.910 1.00 0.00
-ATOM 471 H3 MeO 157 13.660 17.850 10.000 1.00 0.00
-ATOM 472 Me1 MeO 158 0.830 2.590 16.930 1.00 0.00
-ATOM 473 O2 MeO 158 1.160 3.620 16.100 1.00 0.00
-ATOM 474 H3 MeO 158 2.160 3.550 16.100 1.00 0.00
-ATOM 475 Me1 MeO 159 17.840 0.750 18.780 1.00 0.00
-ATOM 476 O2 MeO 159 17.030 -0.130 19.430 1.00 0.00
-ATOM 477 H3 MeO 159 17.360 -0.410 20.330 1.00 0.00
-ATOM 478 Me1 MeO 160 11.700 4.610 22.560 1.00 0.00
-ATOM 479 O2 MeO 160 10.430 4.320 22.950 1.00 0.00
-ATOM 480 H3 MeO 160 10.420 3.750 23.770 1.00 0.00
-ATOM 481 Me1 MeO 161 13.020 16.900 -0.330 1.00 0.00
-ATOM 482 O2 MeO 161 12.830 15.610 0.050 1.00 0.00
-ATOM 483 H3 MeO 161 13.500 15.340 0.750 1.00 0.00
-ATOM 484 Me1 MeO 162 8.960 2.810 9.150 1.00 0.00
-ATOM 485 O2 MeO 162 8.230 3.180 8.060 1.00 0.00
-ATOM 486 H3 MeO 162 7.460 3.730 8.390 1.00 0.00
-ATOM 487 Me1 MeO 163 18.360 18.040 17.560 1.00 0.00
-ATOM 488 O2 MeO 163 18.690 16.820 18.060 1.00 0.00
-ATOM 489 H3 MeO 163 19.680 16.920 18.180 1.00 0.00
-ATOM 490 Me1 MeO 164 7.310 7.780 9.440 1.00 0.00
-ATOM 491 O2 MeO 164 8.280 8.490 10.070 1.00 0.00
-ATOM 492 H3 MeO 164 8.340 9.370 9.600 1.00 0.00
-ATOM 493 Me1 MeO 165 5.080 16.850 18.400 1.00 0.00
-ATOM 494 O2 MeO 165 4.390 16.930 17.240 1.00 0.00
-ATOM 495 H3 MeO 165 4.980 17.100 16.450 1.00 0.00
-ATOM 496 Me1 MeO 166 10.760 10.330 15.780 1.00 0.00
-ATOM 497 O2 MeO 166 12.060 10.740 15.690 1.00 0.00
-ATOM 498 H3 MeO 166 12.660 9.960 15.520 1.00 0.00
-ATOM 499 Me1 MeO 167 12.500 11.070 24.280 1.00 0.00
-ATOM 500 O2 MeO 167 12.500 10.180 23.240 1.00 0.00
-ATOM 501 H3 MeO 167 11.540 10.070 22.970 1.00 0.00
-ATOM 502 Me1 MeO 168 2.020 22.590 1.320 1.00 0.00
-ATOM 503 O2 MeO 168 2.060 23.660 2.160 1.00 0.00
-ATOM 504 H3 MeO 168 1.740 23.340 3.060 1.00 0.00
-ATOM 505 Me1 MeO 169 2.000 14.240 1.160 1.00 0.00
-ATOM 506 O2 MeO 169 1.870 13.230 2.060 1.00 0.00
-ATOM 507 H3 MeO 169 1.140 13.610 2.630 1.00 0.00
-ATOM 508 Me1 MeO 170 15.640 19.590 13.190 1.00 0.00
-ATOM 509 O2 MeO 170 16.990 19.640 12.970 1.00 0.00
-ATOM 510 H3 MeO 170 17.200 18.690 12.740 1.00 0.00
-ATOM 511 Me1 MeO 171 20.640 10.520 12.820 1.00 0.00
-ATOM 512 O2 MeO 171 19.790 9.750 13.550 1.00 0.00
-ATOM 513 H3 MeO 171 20.340 9.460 14.330 1.00 0.00
-ATOM 514 Me1 MeO 172 19.960 22.900 22.420 1.00 0.00
-ATOM 515 O2 MeO 172 18.750 23.210 21.860 1.00 0.00
-ATOM 516 H3 MeO 172 18.180 23.670 22.540 1.00 0.00
-ATOM 517 Me1 MeO 173 15.190 24.140 3.360 1.00 0.00
-ATOM 518 O2 MeO 173 14.330 23.090 3.410 1.00 0.00
-ATOM 519 H3 MeO 173 14.300 22.450 2.640 1.00 0.00
-ATOM 520 Me1 MeO 174 11.750 13.330 3.370 1.00 0.00
-ATOM 521 O2 MeO 174 10.610 14.050 3.200 1.00 0.00
-ATOM 522 H3 MeO 174 10.950 14.980 3.060 1.00 0.00
-ATOM 523 Me1 MeO 175 12.630 8.590 4.060 1.00 0.00
-ATOM 524 O2 MeO 175 13.890 8.760 4.530 1.00 0.00
-ATOM 525 H3 MeO 175 14.550 8.960 3.800 1.00 0.00
-ATOM 526 Me1 MeO 176 6.610 23.240 17.460 1.00 0.00
-ATOM 527 O2 MeO 176 6.790 22.020 18.050 1.00 0.00
-ATOM 528 H3 MeO 176 5.870 21.660 18.210 1.00 0.00
-ATOM 529 Me1 MeO 177 15.550 7.060 16.780 1.00 0.00
-ATOM 530 O2 MeO 177 14.260 7.450 16.980 1.00 0.00
-ATOM 531 H3 MeO 177 13.780 7.310 16.110 1.00 0.00
-ATOM 532 Me1 MeO 178 19.560 11.930 3.430 1.00 0.00
-ATOM 533 O2 MeO 178 18.950 11.610 4.610 1.00 0.00
-ATOM 534 H3 MeO 178 19.440 10.880 5.080 1.00 0.00
-ATOM 535 Me1 MeO 179 14.490 2.940 7.190 1.00 0.00
-ATOM 536 O2 MeO 179 15.500 3.230 8.060 1.00 0.00
-ATOM 537 H3 MeO 179 15.070 3.790 8.770 1.00 0.00
-ATOM 538 Me1 MeO 180 14.650 1.530 11.870 1.00 0.00
-ATOM 539 O2 MeO 180 13.410 1.010 12.070 1.00 0.00
-ATOM 540 H3 MeO 180 13.210 1.220 13.030 1.00 0.00
-ATOM 541 Me1 MeO 181 16.680 14.850 5.940 1.00 0.00
-ATOM 542 O2 MeO 181 16.190 13.990 6.870 1.00 0.00
-ATOM 543 H3 MeO 181 15.390 13.500 6.510 1.00 0.00
-ATOM 544 Me1 MeO 182 16.600 7.530 3.550 1.00 0.00
-ATOM 545 O2 MeO 182 16.140 8.690 3.020 1.00 0.00
-ATOM 546 H3 MeO 182 16.770 9.010 2.310 1.00 0.00
-ATOM 547 Me1 MeO 183 17.500 9.690 -0.020 1.00 0.00
-ATOM 548 O2 MeO 183 17.990 9.480 1.230 1.00 0.00
-ATOM 549 H3 MeO 183 18.990 9.360 1.200 1.00 0.00
-ATOM 550 Me1 MeO 184 11.150 16.220 19.730 1.00 0.00
-ATOM 551 O2 MeO 184 11.280 17.560 19.960 1.00 0.00
-ATOM 552 H3 MeO 184 10.330 17.850 19.900 1.00 0.00
-ATOM 553 Me1 MeO 185 18.460 6.140 0.640 1.00 0.00
-ATOM 554 O2 MeO 185 18.910 5.110 1.400 1.00 0.00
-ATOM 555 H3 MeO 185 18.120 4.600 1.740 1.00 0.00
-ATOM 556 Me1 MeO 186 15.240 10.100 19.960 1.00 0.00
-ATOM 557 O2 MeO 186 15.480 8.780 20.200 1.00 0.00
-ATOM 558 H3 MeO 186 14.830 8.470 20.890 1.00 0.00
-ATOM 559 Me1 MeO 187 20.440 0.940 15.750 1.00 0.00
-ATOM 560 O2 MeO 187 20.620 1.590 14.570 1.00 0.00
-ATOM 561 H3 MeO 187 21.310 2.320 14.640 1.00 0.00
-ATOM 562 Me1 MeO 188 23.160 21.750 4.270 1.00 0.00
-ATOM 563 O2 MeO 188 23.750 22.960 4.060 1.00 0.00
-ATOM 564 H3 MeO 188 23.020 23.630 3.940 1.00 0.00
-ATOM 565 Me1 MeO 189 6.760 11.990 0.580 1.00 0.00
-ATOM 566 O2 MeO 189 5.630 11.380 0.140 1.00 0.00
-ATOM 567 H3 MeO 189 5.010 11.400 0.920 1.00 0.00
-ATOM 568 Me1 MeO 190 3.790 13.880 10.140 1.00 0.00
-ATOM 569 O2 MeO 190 2.920 14.220 11.130 1.00 0.00
-ATOM 570 H3 MeO 190 3.430 14.430 11.960 1.00 0.00
-ATOM 571 Me1 MeO 191 9.990 13.670 23.280 1.00 0.00
-ATOM 572 O2 MeO 191 9.800 15.020 23.200 1.00 0.00
-ATOM 573 H3 MeO 191 10.690 15.460 23.330 1.00 0.00
-ATOM 574 Me1 MeO 192 12.900 4.610 15.920 1.00 0.00
-ATOM 575 O2 MeO 192 12.660 3.310 16.250 1.00 0.00
-ATOM 576 H3 MeO 192 11.770 3.350 16.710 1.00 0.00
-ATOM 577 Me1 MeO 193 21.610 22.100 19.370 1.00 0.00
-ATOM 578 O2 MeO 193 21.730 20.750 19.450 1.00 0.00
-ATOM 579 H3 MeO 193 20.840 20.380 19.690 1.00 0.00
-ATOM 580 Me1 MeO 194 16.990 7.050 8.640 1.00 0.00
-ATOM 581 O2 MeO 194 17.910 7.000 9.640 1.00 0.00
-ATOM 582 H3 MeO 194 18.290 7.920 9.660 1.00 0.00
-ATOM 583 Me1 MeO 195 20.160 17.020 22.070 1.00 0.00
-ATOM 584 O2 MeO 195 19.150 17.300 21.210 1.00 0.00
-ATOM 585 H3 MeO 195 19.180 16.470 20.650 1.00 0.00
-ATOM 586 Me1 MeO 196 12.230 0.830 8.890 1.00 0.00
-ATOM 587 O2 MeO 196 11.720 0.940 10.150 1.00 0.00
-ATOM 588 H3 MeO 196 12.460 0.700 10.780 1.00 0.00
-ATOM 589 Me1 MeO 197 8.730 22.760 11.150 1.00 0.00
-ATOM 590 O2 MeO 197 9.450 23.850 11.510 1.00 0.00
-ATOM 591 H3 MeO 197 10.270 23.850 10.940 1.00 0.00
-ATOM 592 Me1 MeO 198 16.500 3.950 20.420 1.00 0.00
-ATOM 593 O2 MeO 198 17.500 3.780 21.320 1.00 0.00
-ATOM 594 H3 MeO 198 18.340 3.780 20.790 1.00 0.00
-ATOM 595 Me1 MeO 199 9.970 6.100 17.140 1.00 0.00
-ATOM 596 O2 MeO 199 10.090 6.780 15.960 1.00 0.00
-ATOM 597 H3 MeO 199 9.270 7.340 15.930 1.00 0.00
-ATOM 598 Me1 MeO 200 1.590 10.610 16.780 1.00 0.00
-ATOM 599 O2 MeO 200 2.350 10.530 15.660 1.00 0.00
-ATOM 600 H3 MeO 200 2.090 11.160 14.930 1.00 0.00
-ATOM 601 Me1 MeO 201 23.780 3.470 20.370 1.00 0.00
-ATOM 602 O2 MeO 201 22.740 3.000 21.110 1.00 0.00
-ATOM 603 H3 MeO 201 23.250 2.440 21.770 1.00 0.00
-ATOM 604 Me1 MeO 202 18.200 2.400 12.390 1.00 0.00
-ATOM 605 O2 MeO 202 18.320 2.310 13.740 1.00 0.00
-ATOM 606 H3 MeO 202 19.120 1.740 13.940 1.00 0.00
-ATOM 607 Me1 MeO 203 14.210 2.280 24.100 1.00 0.00
-ATOM 608 O2 MeO 203 14.700 1.370 23.220 1.00 0.00
-ATOM 609 H3 MeO 203 15.620 1.580 22.870 1.00 0.00
-ATOM 610 Me1 MeO 204 3.180 15.970 14.080 1.00 0.00
-ATOM 611 O2 MeO 204 3.570 14.740 13.660 1.00 0.00
-ATOM 612 H3 MeO 204 4.420 14.410 14.060 1.00 0.00
-ATOM 613 Me1 MeO 205 4.200 21.440 8.900 1.00 0.00
-ATOM 614 O2 MeO 205 4.530 21.260 7.600 1.00 0.00
-ATOM 615 H3 MeO 205 5.280 21.910 7.450 1.00 0.00
-ATOM 616 Me1 MeO 206 0.050 17.490 2.850 1.00 0.00
-ATOM 617 O2 MeO 206 0.580 18.720 2.590 1.00 0.00
-ATOM 618 H3 MeO 206 0.000 19.120 1.880 1.00 0.00
-ATOM 619 Me1 MeO 207 4.570 3.360 17.260 1.00 0.00
-ATOM 620 O2 MeO 207 3.800 3.460 16.140 1.00 0.00
-ATOM 621 H3 MeO 207 4.420 3.670 15.380 1.00 0.00
-ATOM 622 Me1 MeO 208 18.690 2.660 8.370 1.00 0.00
-ATOM 623 O2 MeO 208 17.970 2.200 7.320 1.00 0.00
-ATOM 624 H3 MeO 208 16.990 2.380 7.450 1.00 0.00
-ATOM 625 Me1 MeO 209 10.710 17.470 3.150 1.00 0.00
-ATOM 626 O2 MeO 209 11.470 16.450 2.660 1.00 0.00
-ATOM 627 H3 MeO 209 12.340 16.750 2.280 1.00 0.00
-ATOM 628 Me1 MeO 210 8.240 2.050 22.920 1.00 0.00
-ATOM 629 O2 MeO 210 7.560 1.780 21.780 1.00 0.00
-ATOM 630 H3 MeO 210 7.990 0.930 21.450 1.00 0.00
-ATOM 631 Me1 MeO 211 0.260 8.120 14.050 1.00 0.00
-ATOM 632 O2 MeO 211 0.470 7.620 12.800 1.00 0.00
-ATOM 633 H3 MeO 211 -0.320 7.890 12.250 1.00 0.00
-ATOM 634 Me1 MeO 212 1.430 18.910 7.030 1.00 0.00
-ATOM 635 O2 MeO 212 0.790 19.400 8.130 1.00 0.00
-ATOM 636 H3 MeO 212 1.070 18.990 8.990 1.00 0.00
-ATOM 637 Me1 MeO 213 16.550 9.340 12.770 1.00 0.00
-ATOM 638 O2 MeO 213 17.460 8.730 13.580 1.00 0.00
-ATOM 639 H3 MeO 213 18.270 9.300 13.610 1.00 0.00
-ATOM 640 Me1 MeO 214 0.860 22.820 9.750 1.00 0.00
-ATOM 641 O2 MeO 214 0.450 21.560 10.060 1.00 0.00
-ATOM 642 H3 MeO 214 0.570 21.000 9.240 1.00 0.00
-ATOM 643 Me1 MeO 215 16.880 16.200 12.960 1.00 0.00
-ATOM 644 O2 MeO 215 17.780 17.140 12.560 1.00 0.00
-ATOM 645 H3 MeO 215 18.060 16.950 11.610 1.00 0.00
-ATOM 646 Me1 MeO 216 17.380 10.250 16.520 1.00 0.00
-ATOM 647 O2 MeO 216 18.580 9.760 16.940 1.00 0.00
-ATOM 648 H3 MeO 216 18.360 9.290 17.790 1.00 0.00
-TER
-ENDMDL
+++ /dev/null
-#include "gromos43a1.ff/forcefield.itp"
-#include "methanol.itp"
-
-[ system ]
-Pure Methanol - Yummie!
-
-[ molecules ]
-Methanol 216
-
+++ /dev/null
-Generated by trjconv : Pure Methanol - Yummie! (and some water) t= 1.00000
- 1296
- 1MeOH Me1 1 1.154 1.388 0.710
- 1MeOH O2 2 1.195 1.470 0.609
- 1MeOH H3 3 1.178 1.562 0.644
- 2MeOH Me1 4 0.696 2.218 2.059
- 2MeOH O2 5 0.639 2.337 2.026
- 2MeOH H3 6 0.623 2.317 1.929
- 3MeOH Me1 7 4.610 0.146 0.540
- 3MeOH O2 8 4.675 0.072 0.634
- 3MeOH H3 9 4.615 0.032 0.703
- 4MeOH Me1 10 1.162 2.035 1.323
- 4MeOH O2 11 1.295 2.047 1.348
- 4MeOH H3 12 1.333 2.024 1.259
- 5MeOH Me1 13 0.790 0.141 1.503
- 5MeOH O2 14 0.708 0.168 1.397
- 5MeOH H3 15 0.702 0.090 1.335
- 6MeOH Me1 16 0.978 1.913 0.933
- 6MeOH O2 17 0.990 1.800 0.859
- 6MeOH H3 18 0.901 1.754 0.857
- 7MeOH Me1 19 1.138 2.190 0.453
- 7MeOH O2 20 1.043 2.124 0.381
- 7MeOH H3 21 1.066 2.112 0.285
- 8MeOH Me1 22 0.887 1.120 1.981
- 8MeOH O2 23 0.804 1.179 1.892
- 8MeOH H3 24 0.711 1.184 1.928
- 9MeOH Me1 25 0.295 1.883 0.085
- 9MeOH O2 26 0.311 1.768 0.015
- 9MeOH H3 27 0.284 1.770 -0.082
- 10MeOH Me1 28 1.232 -0.001 1.494
- 10MeOH O2 29 1.200 0.103 1.412
- 10MeOH H3 30 1.221 0.189 1.460
- 11MeOH Me1 31 1.509 1.676 0.328
- 11MeOH O2 32 1.403 1.609 0.275
- 11MeOH H3 33 1.416 1.514 0.302
- 12MeOH Me1 34 1.692 1.119 0.697
- 12MeOH O2 35 1.622 1.018 0.639
- 12MeOH H3 36 1.685 0.965 0.582
- 13MeOH Me1 37 1.154 1.350 1.266
- 13MeOH O2 38 1.059 1.265 1.220
- 13MeOH H3 39 1.063 1.177 1.267
- 14MeOH Me1 40 0.800 1.756 1.248
- 14MeOH O2 41 0.731 1.655 1.307
- 14MeOH H3 42 0.762 1.566 1.272
- 15MeOH Me1 43 1.772 1.463 1.861
- 15MeOH O2 44 1.736 1.466 1.730
- 15MeOH H3 45 1.788 1.546 1.699
- 16MeOH Me1 46 1.542 1.342 0.358
- 16MeOH O2 47 1.425 1.335 0.426
- 16MeOH H3 48 1.443 1.264 0.493
- 17MeOH Me1 49 1.594 1.338 1.025
- 17MeOH O2 50 1.518 1.439 0.976
- 17MeOH H3 51 1.503 1.423 0.878
- 18MeOH Me1 52 1.169 0.173 2.126
- 18MeOH O2 53 1.223 0.112 2.017
- 18MeOH H3 54 1.252 0.019 2.038
- 19MeOH Me1 55 2.094 2.190 1.669
- 19MeOH O2 56 2.148 2.077 1.618
- 19MeOH H3 57 2.098 2.036 1.542
- 20MeOH Me1 58 0.799 1.750 1.832
- 20MeOH O2 59 0.903 1.837 1.824
- 20MeOH H3 60 0.874 1.921 1.779
- 21MeOH Me1 61 2.096 0.498 0.142
- 21MeOH O2 62 2.118 0.414 0.246
- 21MeOH H3 63 2.098 0.319 0.224
- 22MeOH Me1 64 1.667 1.507 2.314
- 22MeOH O2 65 1.688 1.519 2.180
- 22MeOH H3 66 1.624 1.460 2.132
- 23MeOH Me1 67 2.183 2.308 1.068
- 23MeOH O2 68 2.147 2.196 0.999
- 23MeOH H3 69 2.084 2.139 1.053
- 24MeOH Me1 70 2.178 1.799 0.347
- 24MeOH O2 71 2.229 1.687 0.404
- 24MeOH H3 72 2.170 1.665 0.481
- 25MeOH Me1 73 0.184 1.666 1.868
- 25MeOH O2 74 0.211 1.705 1.741
- 25MeOH H3 75 0.305 1.670 1.734
- 26MeOH Me1 76 0.550 1.869 1.513
- 26MeOH O2 77 0.632 1.764 1.534
- 26MeOH H3 78 0.666 1.753 1.441
- 27MeOH Me1 79 1.808 1.734 0.906
- 27MeOH O2 80 1.888 1.707 1.013
- 27MeOH H3 81 1.984 1.702 0.986
- 28MeOH Me1 82 0.554 0.997 2.247
- 28MeOH O2 83 0.594 1.126 2.227
- 28MeOH H3 84 0.610 1.165 2.318
- 29MeOH Me1 85 1.206 2.327 0.126
- 29MeOH O2 86 1.314 2.256 0.082
- 29MeOH H3 87 1.370 2.312 0.022
- 30MeOH Me1 88 0.665 0.883 1.330
- 30MeOH O2 89 0.707 0.817 1.441
- 30MeOH H3 90 0.640 0.837 1.512
- 31MeOH Me1 91 2.472 0.696 1.030
- 31MeOH O2 92 2.381 0.661 1.125
- 31MeOH H3 93 2.305 0.624 1.074
- 32MeOH Me1 94 2.022 0.547 1.506
- 32MeOH O2 95 2.096 0.569 1.394
- 32MeOH H3 96 2.065 0.658 1.360
- 33MeOH Me1 97 0.871 0.072 0.254
- 33MeOH O2 98 0.858 0.016 0.131
- 33MeOH H3 99 0.897 -0.076 0.141
- 34MeOH Me1 100 4.465 1.417 1.394
- 34MeOH O2 101 4.381 1.432 1.500
- 34MeOH H3 102 4.321 1.352 1.506
- 35MeOH Me1 103 4.564 0.960 1.051
- 35MeOH O2 104 4.603 0.960 1.182
- 35MeOH H3 105 4.696 0.999 1.185
- 36MeOH Me1 106 2.185 1.054 0.614
- 36MeOH O2 107 2.097 1.112 0.528
- 36MeOH H3 108 2.100 1.059 0.444
- 37MeOH Me1 109 0.124 1.753 0.859
- 37MeOH O2 110 0.200 1.857 0.903
- 37MeOH H3 111 0.253 1.827 0.982
- 38MeOH Me1 112 1.505 1.503 1.480
- 38MeOH O2 113 1.385 1.566 1.492
- 38MeOH H3 114 1.363 1.597 1.584
- 39MeOH Me1 115 1.969 0.864 1.853
- 39MeOH O2 116 1.894 0.978 1.844
- 39MeOH H3 117 1.839 0.981 1.927
- 40MeOH Me1 118 0.368 1.446 2.216
- 40MeOH O2 119 0.380 1.321 2.165
- 40MeOH H3 120 0.476 1.306 2.138
- 41MeOH Me1 121 0.551 0.263 0.472
- 41MeOH O2 122 0.448 0.334 0.418
- 41MeOH H3 123 0.464 0.339 0.320
- 42MeOH Me1 124 0.457 -0.007 0.041
- 42MeOH O2 125 0.534 0.091 0.096
- 42MeOH H3 126 0.628 0.063 0.075
- 43MeOH Me1 127 1.426 0.510 0.299
- 43MeOH O2 128 1.469 0.413 0.384
- 43MeOH H3 129 1.392 0.387 0.442
- 44MeOH Me1 130 4.655 1.852 2.142
- 44MeOH O2 131 4.736 1.784 2.227
- 44MeOH H3 132 4.688 1.784 2.315
- 45MeOH Me1 133 2.007 1.997 0.594
- 45MeOH O2 134 2.067 1.897 0.663
- 45MeOH H3 135 2.101 1.932 0.750
- 46MeOH Me1 136 1.820 0.083 2.377
- 46MeOH O2 137 1.742 0.069 2.266
- 46MeOH H3 138 1.780 0.121 2.190
- 47MeOH Me1 139 2.468 2.181 1.376
- 47MeOH O2 140 2.590 2.232 1.345
- 47MeOH H3 141 2.594 2.227 1.245
- 48MeOH Me1 142 1.465 0.815 0.974
- 48MeOH O2 143 1.399 0.880 0.874
- 48MeOH H3 144 1.401 0.811 0.802
- 49MeOH Me1 145 0.517 0.985 0.471
- 49MeOH O2 146 0.503 1.085 0.380
- 49MeOH H3 147 0.408 1.116 0.369
- 50MeOH Me1 148 1.109 1.008 2.271
- 50MeOH O2 149 1.221 0.930 2.263
- 50MeOH H3 150 1.243 0.925 2.166
- 51MeOH Me1 151 0.526 1.258 1.524
- 51MeOH O2 152 0.550 1.389 1.499
- 51MeOH H3 153 0.624 1.407 1.563
- 52MeOH Me1 154 0.894 2.098 1.580
- 52MeOH O2 155 0.799 2.016 1.633
- 52MeOH H3 156 0.710 2.028 1.590
- 53MeOH Me1 157 0.280 2.042 1.731
- 53MeOH O2 158 0.365 2.098 1.821
- 53MeOH H3 159 0.315 2.148 1.892
- 54MeOH Me1 160 2.320 2.177 0.729
- 54MeOH O2 161 2.370 2.136 0.848
- 54MeOH H3 162 2.300 2.161 0.915
- 55MeOH Me1 163 2.022 1.268 0.979
- 55MeOH O2 164 2.041 1.152 0.911
- 55MeOH H3 165 2.113 1.175 0.846
- 56MeOH Me1 166 0.343 0.601 0.655
- 56MeOH O2 167 0.436 0.503 0.647
- 56MeOH H3 168 0.425 0.448 0.565
- 57MeOH Me1 169 1.967 1.549 0.662
- 57MeOH O2 170 2.059 1.623 0.594
- 57MeOH H3 171 2.079 1.709 0.642
- 58MeOH Me1 172 0.912 0.401 0.131
- 58MeOH O2 173 1.027 0.470 0.147
- 58MeOH H3 174 1.027 0.510 0.238
- 59MeOH Me1 175 0.292 0.950 0.854
- 59MeOH O2 176 0.276 0.939 0.989
- 59MeOH H3 177 0.275 0.839 0.999
- 60MeOH Me1 178 4.577 1.428 0.965
- 60MeOH O2 179 4.686 1.360 0.918
- 60MeOH H3 180 4.749 1.370 0.995
- 61MeOH Me1 181 0.857 1.388 1.631
- 61MeOH O2 182 0.746 1.363 1.707
- 61MeOH H3 183 0.778 1.291 1.768
- 62MeOH Me1 184 1.217 0.994 1.905
- 62MeOH O2 185 1.259 0.917 2.008
- 62MeOH H3 186 1.331 0.861 1.968
- 63MeOH Me1 187 2.512 1.500 0.309
- 63MeOH O2 188 2.483 1.630 0.337
- 63MeOH H3 189 2.388 1.636 0.368
- 64MeOH Me1 190 0.212 2.184 2.129
- 64MeOH O2 191 0.212 2.235 2.003
- 64MeOH H3 192 0.127 2.288 1.998
- 65MeOH Me1 193 4.695 0.623 0.477
- 65MeOH O2 194 4.623 0.647 0.589
- 65MeOH H3 195 4.639 0.739 0.625
- 66MeOH Me1 196 2.142 0.548 0.586
- 66MeOH O2 197 2.231 0.563 0.485
- 66MeOH H3 198 2.219 0.505 0.404
- 67MeOH Me1 199 0.008 2.023 1.284
- 67MeOH O2 200 0.044 2.053 1.412
- 67MeOH H3 201 0.030 1.980 1.480
- 68MeOH Me1 202 1.569 1.182 1.771
- 68MeOH O2 203 1.516 1.305 1.793
- 68MeOH H3 204 1.574 1.362 1.735
- 69MeOH Me1 205 0.579 1.819 2.134
- 69MeOH O2 206 0.661 1.804 2.242
- 69MeOH H3 207 0.728 1.735 2.215
- 70MeOH Me1 208 1.340 0.425 0.997
- 70MeOH O2 209 1.475 0.435 0.986
- 70MeOH H3 210 1.509 0.480 1.068
- 71MeOH Me1 211 2.268 0.042 0.063
- 71MeOH O2 212 2.233 0.173 0.065
- 71MeOH H3 213 2.311 0.229 0.094
- 72MeOH Me1 214 4.632 0.946 0.307
- 72MeOH O2 215 4.671 1.046 0.390
- 72MeOH H3 216 4.583 1.069 0.430
- 73MeOH Me1 217 1.297 1.778 0.681
- 73MeOH O2 218 1.173 1.723 0.684
- 73MeOH H3 219 1.108 1.779 0.736
- 74MeOH Me1 220 2.043 0.388 1.895
- 74MeOH O2 221 2.008 0.291 1.984
- 74MeOH H3 222 2.085 0.277 2.046
- 75MeOH Me1 223 0.202 0.190 -0.003
- 75MeOH O2 224 0.088 0.115 -0.003
- 75MeOH H3 225 0.111 0.039 0.058
- 76MeOH Me1 226 0.767 1.449 0.546
- 76MeOH O2 227 0.723 1.328 0.592
- 76MeOH H3 228 0.787 1.266 0.546
- 77MeOH Me1 229 1.287 1.667 1.093
- 77MeOH O2 230 1.419 1.680 1.062
- 77MeOH H3 231 1.444 1.587 1.037
- 78MeOH Me1 232 0.177 1.140 1.259
- 78MeOH O2 233 0.152 1.013 1.216
- 78MeOH H3 234 0.183 1.011 1.121
- 79MeOH Me1 235 0.472 2.263 0.358
- 79MeOH O2 236 0.336 2.253 0.357
- 79MeOH H3 237 0.296 2.317 0.422
- 80MeOH Me1 238 1.940 1.923 2.043
- 80MeOH O2 239 2.052 1.982 1.992
- 80MeOH H3 240 2.122 1.910 2.001
- 81MeOH Me1 241 0.465 1.225 0.757
- 81MeOH O2 242 0.583 1.267 0.810
- 81MeOH H3 243 0.653 1.285 0.741
- 82MeOH Me1 244 0.445 1.838 1.139
- 82MeOH O2 245 0.318 1.882 1.157
- 82MeOH H3 246 0.328 1.942 1.236
- 83MeOH Me1 247 0.639 0.540 0.943
- 83MeOH O2 248 0.598 0.447 0.853
- 83MeOH H3 249 0.530 0.486 0.792
- 84MeOH Me1 250 0.517 0.353 1.907
- 84MeOH O2 251 0.499 0.401 2.034
- 84MeOH H3 252 0.526 0.329 2.098
- 85MeOH Me1 253 0.900 0.050 0.648
- 85MeOH O2 254 0.784 0.109 0.609
- 85MeOH H3 255 0.730 0.147 0.683
- 86MeOH Me1 256 1.593 0.744 1.932
- 86MeOH O2 257 1.471 0.783 1.886
- 86MeOH H3 258 1.478 0.792 1.787
- 87MeOH Me1 259 0.533 0.145 0.983
- 87MeOH O2 260 0.479 0.270 0.992
- 87MeOH H3 261 0.520 0.329 0.924
- 88MeOH Me1 262 1.659 0.853 2.347
- 88MeOH O2 263 1.634 0.972 2.286
- 88MeOH H3 264 1.560 1.023 2.331
- 89MeOH Me1 265 2.391 1.359 2.147
- 89MeOH O2 266 2.428 1.317 2.023
- 89MeOH H3 267 2.420 1.217 2.012
- 90MeOH Me1 268 0.179 0.595 2.156
- 90MeOH O2 269 0.129 0.648 2.271
- 90MeOH H3 270 0.064 0.581 2.308
- 91MeOH Me1 271 2.306 1.241 1.708
- 91MeOH O2 272 2.246 1.248 1.587
- 91MeOH H3 273 2.159 1.201 1.600
- 92MeOH Me1 274 1.565 0.342 1.566
- 92MeOH O2 275 1.654 0.357 1.465
- 92MeOH H3 276 1.677 0.273 1.415
- 93MeOH Me1 277 1.287 1.181 0.973
- 93MeOH O2 278 1.219 1.072 0.929
- 93MeOH H3 279 1.277 0.997 0.898
- 94MeOH Me1 280 1.107 0.773 0.969
- 94MeOH O2 281 0.990 0.706 0.988
- 94MeOH H3 282 0.912 0.763 0.961
- 95MeOH Me1 283 1.491 1.676 1.798
- 95MeOH O2 284 1.366 1.646 1.755
- 95MeOH H3 285 1.297 1.674 1.822
- 96MeOH Me1 286 0.662 1.963 0.189
- 96MeOH O2 287 0.719 1.997 0.070
- 96MeOH H3 288 0.695 1.921 0.010
- 97MeOH Me1 289 1.117 0.776 0.281
- 97MeOH O2 290 0.989 0.729 0.287
- 97MeOH H3 291 0.938 0.786 0.222
- 98MeOH Me1 292 2.793 1.225 0.530
- 98MeOH O2 293 2.856 1.120 0.588
- 98MeOH H3 294 2.942 1.166 0.609
- 99MeOH Me1 295 2.142 1.584 1.766
- 99MeOH O2 296 2.077 1.672 1.847
- 99MeOH H3 297 2.154 1.720 1.888
- 100MeOH Me1 298 2.260 0.810 1.542
- 100MeOH O2 299 2.321 0.725 1.455
- 100MeOH H3 300 2.250 0.660 1.428
- 101MeOH Me1 301 1.003 0.314 1.837
- 101MeOH O2 302 1.139 0.308 1.836
- 101MeOH H3 303 1.167 0.233 1.895
- 102MeOH Me1 304 2.375 1.807 2.063
- 102MeOH O2 305 2.269 1.802 1.979
- 102MeOH H3 306 2.304 1.838 1.892
- 103MeOH Me1 307 0.716 1.317 1.177
- 103MeOH O2 308 0.811 1.412 1.200
- 103MeOH H3 309 0.897 1.362 1.214
- 104MeOH Me1 310 2.176 0.129 0.474
- 104MeOH O2 311 2.305 0.090 0.493
- 104MeOH H3 312 2.311 0.014 0.428
- 105MeOH Me1 313 1.367 1.999 0.289
- 105MeOH O2 314 1.433 2.116 0.270
- 105MeOH H3 315 1.381 2.158 0.196
- 106MeOH Me1 316 2.158 0.653 2.100
- 106MeOH O2 317 2.216 0.775 2.082
- 106MeOH H3 318 2.290 0.763 2.015
- 107MeOH Me1 319 0.196 1.054 2.198
- 107MeOH O2 320 0.142 1.172 2.156
- 107MeOH H3 321 0.218 1.236 2.148
- 108MeOH Me1 322 0.567 0.735 1.783
- 108MeOH O2 323 0.562 0.796 1.662
- 108MeOH H3 324 0.467 0.819 1.645
- 109MeOH Me1 325 1.062 2.007 0.051
- 109MeOH O2 326 0.969 2.071 0.128
- 109MeOH H3 327 0.880 2.039 0.096
- 110MeOH Me1 328 0.889 0.540 1.299
- 110MeOH O2 329 0.890 0.508 1.167
- 110MeOH H3 330 0.920 0.585 1.109
- 111MeOH Me1 331 2.049 1.860 1.332
- 111MeOH O2 332 2.010 1.947 1.429
- 111MeOH H3 333 1.910 1.956 1.430
- 112MeOH Me1 334 0.244 0.348 1.250
- 112MeOH O2 335 0.247 0.378 1.117
- 112MeOH H3 336 0.308 0.312 1.071
- 113MeOH Me1 337 0.709 0.791 0.142
- 113MeOH O2 338 0.830 0.812 0.083
- 113MeOH H3 339 0.819 0.769 -0.007
- 114MeOH Me1 340 1.842 2.098 1.068
- 114MeOH O2 341 1.944 2.126 1.153
- 114MeOH H3 342 1.912 2.169 1.237
- 115MeOH Me1 343 0.320 0.106 0.653
- 115MeOH O2 344 0.249 0.056 0.549
- 115MeOH H3 345 0.161 0.035 0.591
- 116MeOH Me1 346 0.415 2.212 1.381
- 116MeOH O2 347 0.346 2.098 1.351
- 116MeOH H3 348 0.249 2.115 1.365
- 117MeOH Me1 349 1.315 0.095 0.798
- 117MeOH O2 350 1.364 -0.004 0.719
- 117MeOH H3 351 1.425 0.043 0.654
- 118MeOH Me1 352 1.389 1.319 2.115
- 118MeOH O2 353 1.509 1.359 2.065
- 118MeOH H3 354 1.513 1.336 1.968
- 119MeOH Me1 355 2.033 2.090 2.365
- 119MeOH O2 356 2.121 2.006 2.304
- 119MeOH H3 357 2.092 1.911 2.307
- 120MeOH Me1 358 0.293 0.672 1.152
- 120MeOH O2 359 0.294 0.689 1.017
- 120MeOH H3 360 0.259 0.604 0.978
- 121MeOH Me1 361 0.470 1.112 1.900
- 121MeOH O2 362 0.567 1.185 1.961
- 121MeOH H3 363 0.556 1.158 2.056
- 122MeOH Me1 364 2.367 0.380 1.333
- 122MeOH O2 365 2.393 0.248 1.355
- 122MeOH H3 366 2.471 0.236 1.416
- 123MeOH Me1 367 4.510 1.046 2.161
- 123MeOH O2 368 4.563 1.171 2.158
- 123MeOH H3 369 4.661 1.169 2.137
- 124MeOH Me1 370 2.242 1.500 1.359
- 124MeOH O2 371 2.348 1.431 1.409
- 124MeOH H3 372 2.321 1.368 1.482
- 125MeOH Me1 373 1.736 0.540 1.215
- 125MeOH O2 374 1.620 0.469 1.211
- 125MeOH H3 375 1.609 0.458 1.310
- 126MeOH Me1 376 2.034 0.538 1.044
- 126MeOH O2 377 2.134 0.630 1.047
- 126MeOH H3 378 2.093 0.715 1.014
- 127MeOH Me1 379 2.012 1.454 2.162
- 127MeOH O2 380 1.950 1.571 2.192
- 127MeOH H3 381 1.859 1.575 2.151
- 128MeOH Me1 382 2.383 1.867 1.661
- 128MeOH O2 383 2.318 1.941 1.756
- 128MeOH H3 384 2.256 2.005 1.712
- 129MeOH Me1 385 1.875 2.227 0.344
- 129MeOH O2 386 1.849 2.352 0.390
- 129MeOH H3 387 1.802 2.345 0.478
- 130MeOH Me1 388 4.774 1.276 0.617
- 130MeOH O2 389 4.646 1.291 0.661
- 130MeOH H3 390 4.648 1.296 0.760
- 131MeOH Me1 391 0.070 0.421 0.804
- 131MeOH O2 392 0.092 0.555 0.797
- 131MeOH H3 393 0.027 0.592 0.731
- 132MeOH Me1 394 0.789 1.933 0.521
- 132MeOH O2 395 0.865 2.016 0.598
- 132MeOH H3 396 0.913 2.075 0.534
- 133MeOH Me1 397 0.465 1.875 0.689
- 133MeOH O2 398 0.527 1.755 0.673
- 133MeOH H3 399 0.485 1.707 0.596
- 134MeOH Me1 400 1.685 2.259 0.760
- 134MeOH O2 401 1.762 2.305 0.657
- 134MeOH H3 402 1.800 2.390 0.693
- 135MeOH Me1 403 1.393 0.609 0.645
- 135MeOH O2 404 1.461 0.726 0.656
- 135MeOH H3 405 1.487 0.752 0.563
- 136MeOH Me1 406 0.868 0.523 0.521
- 136MeOH O2 407 0.958 0.430 0.562
- 136MeOH H3 408 0.910 0.374 0.629
- 137MeOH Me1 409 0.509 0.434 0.034
- 137MeOH O2 410 0.502 0.357 0.146
- 137MeOH H3 411 0.503 0.265 0.107
- 138MeOH Me1 412 1.682 2.165 1.465
- 138MeOH O2 413 1.774 2.101 1.387
- 138MeOH H3 414 1.738 2.009 1.374
- 139MeOH Me1 415 0.242 0.874 1.577
- 139MeOH O2 416 0.348 0.936 1.519
- 139MeOH H3 417 0.323 0.974 1.430
- 140MeOH Me1 418 1.277 1.061 0.599
- 140MeOH O2 419 1.390 1.137 0.592
- 140MeOH H3 420 1.469 1.090 0.631
- 141MeOH Me1 421 2.360 1.579 0.685
- 141MeOH O2 422 2.256 1.574 0.773
- 141MeOH H3 423 2.289 1.519 0.849
- 142MeOH Me1 424 4.589 0.709 1.870
- 142MeOH O2 425 4.516 0.819 1.902
- 142MeOH H3 426 4.570 0.900 1.876
- 143MeOH Me1 427 2.227 1.831 1.026
- 143MeOH O2 428 2.150 1.757 0.941
- 143MeOH H3 429 2.217 1.702 0.889
- 144MeOH Me1 430 1.830 0.387 0.345
- 144MeOH O2 431 1.720 0.391 0.264
- 144MeOH H3 432 1.643 0.415 0.323
- 145MeOH Me1 433 0.917 1.206 0.914
- 145MeOH O2 434 0.964 1.084 0.877
- 145MeOH H3 435 1.062 1.086 0.897
- 146MeOH Me1 436 0.381 1.498 0.509
- 146MeOH O2 437 0.432 1.611 0.453
- 146MeOH H3 438 0.426 1.611 0.353
- 147MeOH Me1 439 1.202 0.264 0.492
- 147MeOH O2 440 1.213 0.399 0.502
- 147MeOH H3 441 1.119 0.423 0.527
- 148MeOH Me1 442 0.540 1.576 0.149
- 148MeOH O2 443 0.413 1.597 0.191
- 148MeOH H3 444 0.367 1.642 0.114
- 149MeOH Me1 445 1.392 2.095 1.690
- 149MeOH O2 446 1.422 2.101 1.823
- 149MeOH H3 447 1.514 2.139 1.837
- 150MeOH Me1 448 1.144 2.106 2.002
- 150MeOH O2 449 1.250 2.192 2.003
- 150MeOH H3 450 1.320 2.140 1.954
- 151MeOH Me1 451 0.768 0.635 2.099
- 151MeOH O2 452 0.836 0.708 2.192
- 151MeOH H3 453 0.927 0.670 2.204
- 152MeOH Me1 454 0.751 1.502 2.128
- 152MeOH O2 455 0.796 1.581 2.229
- 152MeOH H3 456 0.890 1.552 2.246
- 153MeOH Me1 457 1.106 1.726 1.512
- 153MeOH O2 458 1.149 1.663 1.399
- 153MeOH H3 459 1.244 1.635 1.388
- 154MeOH Me1 460 1.237 0.763 1.357
- 154MeOH O2 461 1.227 0.758 1.492
- 154MeOH H3 462 1.130 0.764 1.517
- 155MeOH Me1 463 0.558 0.478 1.347
- 155MeOH O2 464 0.550 0.389 1.449
- 155MeOH H3 465 0.632 0.335 1.430
- 156MeOH Me1 466 0.709 1.574 0.875
- 156MeOH O2 467 0.770 1.659 0.789
- 156MeOH H3 468 0.697 1.692 0.729
- 157MeOH Me1 469 1.342 1.991 0.980
- 157MeOH O2 470 1.396 1.945 1.095
- 157MeOH H3 471 1.418 1.848 1.082
- 158MeOH Me1 472 0.082 0.115 1.560
- 158MeOH O2 473 0.105 0.218 1.645
- 158MeOH H3 474 0.193 0.252 1.611
- 159MeOH Me1 475 1.803 2.223 1.864
- 159MeOH O2 476 1.684 2.163 1.887
- 159MeOH H3 477 1.654 2.202 1.974
- 160MeOH Me1 478 1.140 0.537 2.120
- 160MeOH O2 479 1.063 0.582 2.223
- 160MeOH H3 480 1.110 0.578 2.311
- 161MeOH Me1 481 1.355 1.772 -0.015
- 161MeOH O2 482 1.276 1.682 0.049
- 161MeOH H3 483 1.322 1.665 0.135
- 162MeOH Me1 484 0.956 0.317 0.885
- 162MeOH O2 485 0.844 0.297 0.810
- 162MeOH H3 486 0.776 0.350 0.860
- 163MeOH Me1 487 1.811 1.803 1.659
- 163MeOH O2 488 1.885 1.689 1.647
- 163MeOH H3 489 1.966 1.704 1.704
- 164MeOH Me1 490 0.666 0.917 0.922
- 164MeOH O2 491 0.795 0.876 0.916
- 164MeOH H3 492 0.842 0.962 0.895
- 165MeOH Me1 493 0.512 1.560 1.827
- 165MeOH O2 494 0.462 1.652 1.740
- 165MeOH H3 495 0.541 1.669 1.681
- 166MeOH Me1 496 1.079 1.114 1.513
- 166MeOH O2 497 1.010 1.056 1.411
- 166MeOH H3 498 0.989 0.962 1.436
- 167MeOH Me1 499 1.335 1.157 0.134
- 167MeOH O2 500 1.412 1.082 0.051
- 167MeOH H3 501 1.350 1.027 -0.006
- 168MeOH Me1 502 0.046 2.187 0.188
- 168MeOH O2 503 0.166 2.246 0.161
- 168MeOH H3 504 0.243 2.236 0.225
- 169MeOH Me1 505 0.168 1.280 0.226
- 169MeOH O2 506 0.205 1.171 0.297
- 169MeOH H3 507 0.123 1.127 0.334
- 170MeOH Me1 508 1.560 1.839 1.353
- 170MeOH O2 509 1.694 1.832 1.377
- 170MeOH H3 510 1.730 1.742 1.356
- 171MeOH Me1 511 2.275 1.021 1.208
- 171MeOH O2 512 2.211 0.903 1.186
- 171MeOH H3 513 2.280 0.831 1.197
- 172MeOH Me1 514 1.547 2.147 2.258
- 172MeOH O2 515 1.612 2.210 2.156
- 172MeOH H3 516 1.641 2.287 2.213
- 173MeOH Me1 517 1.531 2.435 0.386
- 173MeOH O2 518 1.461 2.343 0.458
- 173MeOH H3 519 1.470 2.254 0.413
- 174MeOH Me1 520 0.960 1.088 0.397
- 174MeOH O2 521 0.936 1.206 0.460
- 174MeOH H3 522 0.989 1.269 0.404
- 175MeOH Me1 523 1.447 0.859 0.326
- 175MeOH O2 524 1.529 0.813 0.425
- 175MeOH H3 525 1.625 0.835 0.406
- 176MeOH Me1 526 0.507 2.396 1.724
- 176MeOH O2 527 0.561 2.284 1.777
- 176MeOH H3 528 0.485 2.222 1.794
- 177MeOH Me1 529 1.580 0.863 1.533
- 177MeOH O2 530 1.467 0.859 1.609
- 177MeOH H3 531 1.393 0.854 1.541
- 178MeOH Me1 532 2.174 1.371 0.243
- 178MeOH O2 533 2.080 1.305 0.316
- 178MeOH H3 534 2.131 1.290 0.400
- 179MeOH Me1 535 1.731 0.465 0.705
- 179MeOH O2 536 1.743 0.381 0.812
- 179MeOH H3 537 1.670 0.411 0.873
- 180MeOH Me1 538 1.340 0.034 1.141
- 180MeOH O2 539 1.211 0.067 1.167
- 180MeOH H3 540 1.201 0.092 1.263
- 181MeOH Me1 541 1.539 1.537 0.673
- 181MeOH O2 542 1.452 1.446 0.724
- 181MeOH H3 543 1.387 1.413 0.655
- 182MeOH Me1 544 1.885 0.831 0.466
- 182MeOH O2 545 1.775 0.907 0.446
- 182MeOH H3 546 1.807 0.993 0.405
- 183MeOH Me1 547 1.830 1.157 0.185
- 183MeOH O2 548 1.857 1.129 0.315
- 183MeOH H3 549 1.939 1.185 0.327
- 184MeOH Me1 550 1.157 1.709 2.007
- 184MeOH O2 551 1.143 1.741 1.875
- 184MeOH H3 552 1.050 1.775 1.865
- 185MeOH Me1 553 1.727 0.421 -0.078
- 185MeOH O2 554 1.655 0.492 0.012
- 185MeOH H3 555 1.690 0.453 0.098
- 186MeOH Me1 556 1.769 1.177 2.098
- 186MeOH O2 557 1.802 1.045 2.100
- 186MeOH H3 558 1.756 1.010 2.182
- 187MeOH Me1 559 2.069 0.135 1.510
- 187MeOH O2 560 2.040 0.198 1.393
- 187MeOH H3 561 2.111 0.269 1.392
- 188MeOH Me1 562 2.372 2.122 0.336
- 188MeOH O2 563 2.388 2.257 0.330
- 188MeOH H3 564 2.484 2.282 0.325
- 189MeOH Me1 565 0.780 1.274 0.154
- 189MeOH O2 566 0.645 1.257 0.155
- 189MeOH H3 567 0.617 1.216 0.241
- 190MeOH Me1 568 0.314 1.399 1.030
- 190MeOH O2 569 0.221 1.423 1.126
- 190MeOH H3 570 0.250 1.473 1.208
- 191MeOH Me1 571 1.087 1.424 2.280
- 191MeOH O2 572 1.059 1.557 2.276
- 191MeOH H3 573 1.139 1.603 2.314
- 192MeOH Me1 574 1.217 0.449 1.575
- 192MeOH O2 575 1.211 0.315 1.595
- 192MeOH H3 576 1.181 0.299 1.689
- 193MeOH Me1 577 2.183 2.295 2.077
- 193MeOH O2 578 2.233 2.186 2.014
- 193MeOH H3 579 2.168 2.110 2.011
- 194MeOH Me1 580 1.911 0.838 0.875
- 194MeOH O2 581 2.037 0.855 0.924
- 194MeOH H3 582 2.062 0.949 0.903
- 195MeOH Me1 583 2.231 1.654 2.338
- 195MeOH O2 584 2.116 1.726 2.340
- 195MeOH H3 585 2.041 1.678 2.293
- 196MeOH Me1 586 1.038 2.265 0.961
- 196MeOH O2 587 1.000 2.282 1.090
- 196MeOH H3 588 1.071 2.339 1.131
- 197MeOH Me1 589 0.715 2.173 1.222
- 197MeOH O2 590 0.783 2.290 1.236
- 197MeOH H3 591 0.865 2.295 1.180
- 198MeOH Me1 592 1.679 0.212 1.909
- 198MeOH O2 593 1.773 0.181 2.002
- 198MeOH H3 594 1.865 0.204 1.971
- 199MeOH Me1 595 0.949 0.736 1.664
- 199MeOH O2 596 0.957 0.790 1.540
- 199MeOH H3 597 0.864 0.810 1.508
- 200MeOH Me1 598 4.715 1.187 1.842
- 200MeOH O2 599 4.632 1.085 1.807
- 200MeOH H3 600 4.556 1.127 1.757
- 201MeOH Me1 601 2.348 0.239 2.095
- 201MeOH O2 602 2.222 0.262 2.141
- 201MeOH H3 603 2.229 0.250 2.240
- 202MeOH Me1 604 1.747 0.144 1.217
- 202MeOH O2 605 1.778 0.157 1.349
- 202MeOH H3 606 1.877 0.153 1.359
- 203MeOH Me1 607 1.434 0.221 2.335
- 203MeOH O2 608 1.490 0.102 2.366
- 203MeOH H3 609 1.585 0.094 2.335
- 204MeOH Me1 610 0.259 1.542 1.447
- 204MeOH O2 611 0.344 1.500 1.350
- 204MeOH H3 612 0.434 1.482 1.388
- 205MeOH Me1 613 0.661 2.156 0.835
- 205MeOH O2 614 0.637 2.257 0.747
- 205MeOH H3 615 0.681 2.223 0.664
- 206MeOH Me1 616 4.724 1.704 0.460
- 206MeOH O2 617 4.597 1.725 0.417
- 206MeOH H3 618 4.578 1.664 0.340
- 207MeOH Me1 619 0.344 0.460 1.635
- 207MeOH O2 620 0.318 0.351 1.558
- 207MeOH H3 621 0.401 0.350 1.501
- 208MeOH Me1 622 2.006 0.158 0.845
- 208MeOH O2 623 1.905 0.162 0.754
- 208MeOH H3 624 1.860 0.250 0.738
- 209MeOH Me1 625 1.076 1.488 0.292
- 209MeOH O2 626 1.120 1.373 0.352
- 209MeOH H3 627 1.185 1.408 0.419
- 210MeOH Me1 628 0.764 0.261 2.177
- 210MeOH O2 629 0.640 0.206 2.167
- 210MeOH H3 630 0.643 0.122 2.113
- 211MeOH Me1 631 4.599 0.702 1.484
- 211MeOH O2 632 4.591 0.691 1.348
- 211MeOH H3 633 4.573 0.782 1.313
- 212MeOH Me1 634 0.032 2.136 0.765
- 212MeOH O2 635 0.076 2.092 0.886
- 212MeOH H3 636 0.117 2.003 0.866
- 213MeOH Me1 637 1.873 0.886 1.264
- 213MeOH O2 638 1.992 0.826 1.290
- 213MeOH H3 639 2.065 0.876 1.243
- 214MeOH Me1 640 0.101 2.416 1.101
- 214MeOH O2 641 0.002 2.323 1.095
- 214MeOH H3 642 0.019 2.279 1.007
- 215MeOH Me1 643 1.887 1.506 1.267
- 215MeOH O2 644 1.798 1.607 1.250
- 215MeOH H3 645 1.814 1.641 1.157
- 216MeOH Me1 646 1.876 1.174 1.545
- 216MeOH O2 647 1.994 1.159 1.611
- 216MeOH H3 648 1.963 1.124 1.700
- 217SOL OW 649 3.574 1.609 0.827
- 217SOL HW1 650 3.624 1.563 0.901
- 217SOL HW2 651 3.525 1.541 0.773
- 218SOL OW 652 3.439 1.899 2.096
- 218SOL HW1 653 3.400 1.991 2.084
- 218SOL HW2 654 3.383 1.832 2.047
- 219SOL OW 655 2.446 0.173 0.706
- 219SOL HW1 656 2.503 0.094 0.727
- 219SOL HW2 657 2.369 0.145 0.649
- 220SOL OW 658 3.633 2.217 1.403
- 220SOL HW1 659 3.647 2.150 1.476
- 220SOL HW2 660 3.536 2.220 1.379
- 221SOL OW 661 3.371 2.037 1.328
- 221SOL HW1 662 3.370 2.005 1.234
- 221SOL HW2 663 3.281 2.076 1.351
- 222SOL OW 664 3.107 1.915 1.003
- 222SOL HW1 665 3.074 1.836 0.952
- 222SOL HW2 666 3.137 1.986 0.939
- 223SOL OW 667 3.636 1.900 0.508
- 223SOL HW1 668 3.609 1.888 0.604
- 223SOL HW2 669 3.725 1.945 0.503
- 224SOL OW 670 3.234 1.090 1.960
- 224SOL HW1 671 3.283 1.009 1.927
- 224SOL HW2 672 3.220 1.083 2.059
- 225SOL OW 673 2.753 2.125 0.245
- 225SOL HW1 674 2.737 2.221 0.268
- 225SOL HW2 675 2.748 2.114 0.146
- 226SOL OW 676 3.578 0.165 1.654
- 226SOL HW1 677 3.636 0.131 1.580
- 226SOL HW2 678 3.635 0.201 1.728
- 227SOL OW 679 4.050 1.617 0.493
- 227SOL HW1 680 4.138 1.647 0.531
- 227SOL HW2 681 3.979 1.623 0.564
- 228SOL OW 682 4.296 1.226 0.751
- 228SOL HW1 683 4.231 1.258 0.820
- 228SOL HW2 684 4.327 1.303 0.696
- 229SOL OW 685 3.688 1.429 1.342
- 229SOL HW1 686 3.766 1.439 1.279
- 229SOL HW2 687 3.680 1.511 1.398
- 230SOL OW 688 3.282 1.650 1.370
- 230SOL HW1 689 3.295 1.739 1.412
- 230SOL HW2 690 3.215 1.658 1.295
- 231SOL OW 691 3.813 1.563 1.597
- 231SOL HW1 692 3.831 1.485 1.656
- 231SOL HW2 693 3.722 1.600 1.616
- 232SOL OW 694 3.707 1.230 0.184
- 232SOL HW1 695 3.682 1.144 0.140
- 232SOL HW2 696 3.797 1.259 0.152
- 233SOL OW 697 3.775 1.467 1.023
- 233SOL HW1 698 3.685 1.423 1.030
- 233SOL HW2 699 3.846 1.397 1.027
- 234SOL OW 700 3.723 0.479 2.089
- 234SOL HW1 701 3.634 0.506 2.054
- 234SOL HW2 702 3.754 0.545 2.158
- 235SOL OW 703 4.305 2.092 1.287
- 235SOL HW1 704 4.369 2.169 1.282
- 235SOL HW2 705 4.231 2.106 1.221
- 236SOL OW 706 2.831 1.881 2.066
- 236SOL HW1 707 2.908 1.937 2.099
- 236SOL HW2 708 2.816 1.805 2.129
- 237SOL OW 709 4.448 0.644 0.231
- 237SOL HW1 710 4.473 0.655 0.327
- 237SOL HW2 711 4.447 0.547 0.207
- 238SOL OW 712 3.764 1.683 0.080
- 238SOL HW1 713 3.794 1.633 -0.001
- 238SOL HW2 714 3.664 1.684 0.084
- 239SOL OW 715 4.492 0.282 0.995
- 239SOL HW1 716 4.519 0.287 1.091
- 239SOL HW2 717 4.476 0.374 0.959
- 240SOL OW 718 4.231 1.685 0.224
- 240SOL HW1 719 4.226 1.733 0.311
- 240SOL HW2 720 4.143 1.643 0.204
- 241SOL OW 721 2.575 1.586 1.483
- 241SOL HW1 722 2.487 1.577 1.437
- 241SOL HW2 723 2.646 1.603 1.416
- 242SOL OW 724 2.895 2.063 1.604
- 242SOL HW1 725 2.896 2.009 1.688
- 242SOL HW2 726 2.865 2.157 1.625
- 243SOL OW 727 4.146 1.471 0.920
- 243SOL HW1 728 4.080 1.433 0.985
- 243SOL HW2 729 4.231 1.494 0.968
- 244SOL OW 730 3.093 0.777 2.079
- 244SOL HW1 731 3.075 0.808 2.173
- 244SOL HW2 732 3.027 0.820 2.017
- 245SOL OW 733 4.035 2.006 0.241
- 245SOL HW1 734 4.101 1.937 0.211
- 245SOL HW2 735 4.057 2.094 0.198
- 246SOL OW 736 3.316 1.115 1.444
- 246SOL HW1 737 3.319 1.214 1.428
- 246SOL HW2 738 3.222 1.087 1.463
- 247SOL OW 739 4.649 0.889 0.693
- 247SOL HW1 740 4.704 0.972 0.703
- 247SOL HW2 741 4.554 0.910 0.717
- 248SOL OW 742 4.136 0.294 1.653
- 248SOL HW1 743 4.129 0.252 1.563
- 248SOL HW2 744 4.046 0.298 1.696
- 249SOL OW 745 3.694 2.182 2.058
- 249SOL HW1 746 3.725 2.087 2.067
- 249SOL HW2 747 3.594 2.184 2.053
- 250SOL OW 748 2.607 1.251 1.221
- 250SOL HW1 749 2.565 1.175 1.172
- 250SOL HW2 750 2.538 1.297 1.277
- 251SOL OW 751 2.432 1.176 0.837
- 251SOL HW1 752 2.513 1.130 0.875
- 251SOL HW2 753 2.437 1.176 0.737
- 252SOL OW 754 4.357 0.690 0.695
- 252SOL HW1 755 4.443 0.641 0.679
- 252SOL HW2 756 4.367 0.750 0.774
- 253SOL OW 757 2.840 2.004 1.338
- 253SOL HW1 758 2.760 2.065 1.331
- 253SOL HW2 759 2.885 2.019 1.426
- 254SOL OW 760 3.559 2.072 1.760
- 254SOL HW1 761 3.651 2.111 1.761
- 254SOL HW2 762 3.553 2.001 1.690
- 255SOL OW 763 3.880 1.109 1.935
- 255SOL HW1 764 3.930 1.070 1.858
- 255SOL HW2 765 3.825 1.038 1.978
- 256SOL OW 766 2.787 1.697 2.257
- 256SOL HW1 767 2.826 1.606 2.244
- 256SOL HW2 768 2.708 1.692 2.318
- 257SOL OW 769 2.805 0.486 0.466
- 257SOL HW1 770 2.761 0.541 0.537
- 257SOL HW2 771 2.824 0.395 0.500
- 258SOL OW 772 2.955 2.374 2.093
- 258SOL HW1 773 2.944 2.291 2.147
- 258SOL HW2 774 2.987 2.351 2.001
- 259SOL OW 775 3.828 0.566 0.550
- 259SOL HW1 776 3.849 0.474 0.514
- 259SOL HW2 777 3.908 0.625 0.539
- 260SOL OW 778 2.540 2.227 2.264
- 260SOL HW1 779 2.560 2.186 2.175
- 260SOL HW2 780 2.605 2.302 2.281
- 261SOL OW 781 4.356 1.842 0.511
- 261SOL HW1 782 4.331 1.767 0.572
- 261SOL HW2 783 4.455 1.849 0.505
- 262SOL OW 784 4.106 0.387 0.194
- 262SOL HW1 785 4.050 0.407 0.113
- 262SOL HW2 786 4.046 0.369 0.272
- 263SOL OW 787 4.436 -0.012 1.218
- 263SOL HW1 788 4.526 -0.035 1.180
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- 415SOL HW2 1245 3.475 1.027 1.541
- 416SOL OW 1246 2.607 0.924 1.918
- 416SOL HW1 1247 2.701 0.898 1.936
- 416SOL HW2 1248 2.605 1.000 1.853
- 417SOL OW 1249 4.513 0.368 2.063
- 417SOL HW1 1250 4.501 0.461 2.098
- 417SOL HW2 1251 4.540 0.372 1.967
- 418SOL OW 1252 4.103 0.201 1.382
- 418SOL HW1 1253 4.085 0.114 1.334
- 418SOL HW2 1254 4.040 0.271 1.349
- 419SOL OW 1255 3.758 0.103 2.096
- 419SOL HW1 1256 3.743 0.005 2.082
- 419SOL HW2 1257 3.822 0.117 2.171
- 420SOL OW 1258 2.776 1.693 1.188
- 420SOL HW1 1259 2.815 1.665 1.100
- 420SOL HW2 1260 2.837 1.760 1.231
- 421SOL OW 1261 2.839 1.971 1.081
- 421SOL HW1 1262 2.937 1.977 1.062
- 421SOL HW2 1263 2.824 1.981 1.180
- 422SOL OW 1264 2.419 1.994 2.350
- 422SOL HW1 1265 2.454 2.085 2.327
- 422SOL HW2 1266 2.326 1.983 2.315
- 423SOL OW 1267 2.977 0.539 1.781
- 423SOL HW1 1268 2.974 0.515 1.684
- 423SOL HW2 1269 2.885 0.530 1.819
- 424SOL OW 1270 4.213 0.189 0.782
- 424SOL HW1 1271 4.158 0.269 0.759
- 424SOL HW2 1272 4.305 0.199 0.745
- 425SOL OW 1273 3.437 1.674 0.405
- 425SOL HW1 1274 3.353 1.696 0.456
- 425SOL HW2 1275 3.510 1.737 0.431
- 426SOL OW 1276 2.917 0.299 2.181
- 426SOL HW1 1277 2.933 0.212 2.135
- 426SOL HW2 1278 2.987 0.365 2.151
- 427SOL OW 1279 2.621 0.824 1.434
- 427SOL HW1 1280 2.652 0.729 1.430
- 427SOL HW2 1281 2.526 0.827 1.463
- 428SOL OW 1282 2.638 1.795 0.968
- 428SOL HW1 1283 2.714 1.858 0.987
- 428SOL HW2 1284 2.613 1.746 1.051
- 429SOL OW 1285 4.030 1.385 1.152
- 429SOL HW1 1286 4.049 1.453 1.222
- 429SOL HW2 1287 4.046 1.293 1.190
- 430SOL OW 1288 2.604 2.133 1.034
- 430SOL HW1 1289 2.692 2.086 1.037
- 430SOL HW2 1290 2.533 2.069 1.004
- 431SOL OW 1291 4.176 1.716 1.307
- 431SOL HW1 1292 4.151 1.772 1.229
- 431SOL HW2 1293 4.264 1.747 1.344
- 432SOL OW 1294 4.019 0.978 1.748
- 432SOL HW1 1295 4.102 0.927 1.771
- 432SOL HW2 1296 3.998 0.966 1.651
- 4.69347 2.34737 2.35000
+++ /dev/null
-;
-; File 'mdout.mdp' was generated
-; By user: spoel (291)
-; On host: chagall
-; At date: Mon Dec 15 13:53:04 2003
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-title = Yo
-cpp = /usr/bin/cpp
-include =
-define =
-
-; RUN CONTROL PARAMETERS
-integrator = md
-; Start time and timestep in ps
-tinit = 0
-dt = 0.002
-nsteps = 500000
-; For exact run continuation or redoing part of a run
-init-step = 0
-; mode for center of mass motion removal
-comm-mode = Linear
-; number of steps for center of mass motion removal
-nstcomm = 1
-; group(s) for center of mass motion removal
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS
-; Temperature, friction coefficient (amu/ps) and random seed
-bd-temp = 300
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol = 100
-emstep = 0.01
-; Max number of iterations in relax-shells
-niter = 20
-; Step size (1/ps^2) for minimization of flexible constraints
-fcstep = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep = 1000
-nbfgscorr = 10
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout = 0
-nstvout = 0
-nstfout = 0
-; Checkpointing helps you continue after crashes
-nstcheckpoint = 1000
-; Output frequency for energies to log file and energy file
-nstlog = 250
-nstenergy = 50
-; Output frequency and precision for xtc file
-nstxtcout = 250
-xtc-precision = 1000
-; This selects the subset of atoms for the xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps =
-; Selection of energy groups
-energygrps =
-
-; NEIGHBORSEARCHING PARAMETERS
-; nblist update frequency
-nstlist = 5
-; ns algorithm (simple or grid)
-ns-type = grid
-; Periodic boundary conditions: xyz (default), no (vacuum)
-; or full (infinite systems only)
-pbc = xyz
-; nblist cut-off
-rlist = 0.9
-domain-decomposition = no
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype = Cut-off
-rcoulomb-switch = 0
-rcoulomb = 0.9
-; Dielectric constant (DC) for cut-off or DC of reaction field
-epsilon-r = 1
-; Method for doing Van der Waals
-vdw-type = Cut-off
-; cut-off lengths
-rvdw-switch = 0
-rvdw = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr = EnerPres
-; Extension of the potential lookup tables beyond the cut-off
-table-extension = 1
-; Spacing for the PME/PPPM FFT grid
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier-nx = 0
-fourier-ny = 0
-fourier-nz = 0
-; EWALD/PME/PPPM parameters
-pme-order = 4
-ewald-rtol = 1e-05
-ewald-geometry = 3d
-epsilon-surface = 0
-optimize-fft = no
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb-algorithm = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii = 2
-; Salt concentration in M for Generalized Born models
-gb-saltconc = 0
-
-; IMPLICIT SOLVENT (for use with Generalized Born electrostatics)
-implicit-solvent = No
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling
-Tcoupl = berendsen
-; Groups to couple separately
-tc-grps = MeOH SOL
-; Time constant (ps) and reference temperature (K)
-tau-t = 0.1 0.1
-ref-t = 300 300
-; Pressure coupling
-Pcoupl = berendsen
-Pcoupltype = anisotropic
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau-p = 2.0
-compressibility = 5e-5 5e-5 5e-5 0 0 0
-ref-p = 1 1 1 0 0 0
-; Random seed for Andersen thermostat
-andersen-seed = 815131
-
-; SIMULATED ANNEALING
-; Type of annealing for each temperature group (no/single/periodic)
-annealing = no no
-; Number of time points to use for specifying annealing in each group
-annealing-npoints =
-; List of times at the annealing points for each group
-annealing-time =
-; Temp. at each annealing point, for each group.
-annealing-temp =
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen-vel = yes
-gen-temp = 300
-gen-seed = 1993
-
-; OPTIONS FOR BONDS
-constraints = all-bonds
-; Type of constraint algorithm
-constraint-algorithm = Lincs
-; Do not constrain the start configuration
-unconstrained-start = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR = no
-; Relative tolerance of shake
-shake-tol = 1e-04
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter = 1
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials
-morse = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl =
-
-; NMR refinement stuff
-; Distance restraints type: No, Simple or Ensemble
-disre = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0
-; Output frequency for pair distances to energy file
-nstdisreout = 100
-; Orientation restraints: No or Yes
-orire = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc = 0
-orire-tau = 0
-orire-fitgrp =
-; Output frequency for trace(SD) to energy file
-nstorireout = 100
-; Dihedral angle restraints: No, Simple or Ensemble
-dihre = No
-dihre-fc = 1000
-dihre-tau = 0
-; Output frequency for dihedral values to energy file
-nstdihreout = 100
-
-; Free energy control stuff
-free-energy = no
-init-lambda = 0
-delta-lambda = 0
-sc-alpha = 0
-sc-sigma = 0.3
-
-; Non-equilibrium MD stuff
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-
-; Electric fields
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; User defined thingies
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
+++ /dev/null
-[ System ]
- 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
- 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
- 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
- 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
- 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75
- 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
- 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105
- 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
- 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135
- 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150
- 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
- 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195
- 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210
- 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225
- 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240
- 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255
- 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270
- 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285
- 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300
- 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315
- 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330
- 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345
- 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360
- 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375
- 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390
- 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405
- 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420
- 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435
- 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450
- 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465
- 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480
- 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495
- 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
- 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525
- 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540
- 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555
- 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570
- 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585
- 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600
- 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615
- 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630
- 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645
- 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660
- 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675
- 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690
- 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705
- 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720
- 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735
- 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750
- 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765
- 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780
- 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795
- 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810
- 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825
- 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840
- 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855
- 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870
- 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885
- 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900
- 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915
- 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930
- 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945
- 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960
- 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975
- 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990
- 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005
-1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020
-1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035
-1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050
-1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065
-1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080
-1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095
-1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110
-1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125
-1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140
-1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155
-1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170
-1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185
-1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200
-1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215
-1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230
-1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245
-1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260
-1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275
-1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290
-1291 1292 1293 1294 1295 1296
-[ MeOH ]
- 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
- 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
- 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
- 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
- 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75
- 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
- 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105
- 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
- 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135
- 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150
- 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
- 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195
- 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210
- 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225
- 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240
- 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255
- 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270
- 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285
- 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300
- 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315
- 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330
- 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345
- 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360
- 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375
- 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390
- 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405
- 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420
- 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435
- 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450
- 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465
- 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480
- 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495
- 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
- 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525
- 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540
- 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555
- 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570
- 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585
- 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600
- 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615
- 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630
- 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645
- 646 647 648
-[ Water ]
- 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663
- 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678
- 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693
- 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708
- 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723
- 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738
- 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753
- 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768
- 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783
- 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798
- 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813
- 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828
- 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843
- 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858
- 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873
- 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888
- 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903
- 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918
- 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933
- 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948
- 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963
- 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978
- 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993
- 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008
-1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023
-1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038
-1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053
-1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068
-1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083
-1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098
-1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113
-1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128
-1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143
-1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158
-1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173
-1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188
-1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203
-1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218
-1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233
-1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248
-1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263
-1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278
-1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293
-1294 1295 1296
-[ ME1 ]
- 1 4 7 10 13 16 19 22 25 28 31 34 37 40 43
- 46 49 52 55 58 61 64 67 70 73 76 79 82 85 88
- 91 94 97 100 103 106 109 112 115 118 121 124 127 130 133
- 136 139 142 145 148 151 154 157 160 163 166 169 172 175 178
- 181 184 187 190 193 196 199 202 205 208 211 214 217 220 223
- 226 229 232 235 238 241 244 247 250 253 256 259 262 265 268
- 271 274 277 280 283 286 289 292 295 298 301 304 307 310 313
- 316 319 322 325 328 331 334 337 340 343 346 349 352 355 358
- 361 364 367 370 373 376 379 382 385 388 391 394 397 400 403
- 406 409 412 415 418 421 424 427 430 433 436 439 442 445 448
- 451 454 457 460 463 466 469 472 475 478 481 484 487 490 493
- 496 499 502 505 508 511 514 517 520 523 526 529 532 535 538
- 541 544 547 550 553 556 559 562 565 568 571 574 577 580 583
- 586 589 592 595 598 601 604 607 610 613 616 619 622 625 628
- 631 634 637 640 643 646
-[ OW1 ]
- 649 652 655 658 661 664 667 670 673 676 679 682 685 688 691
- 694 697 700 703 706 709 712 715 718 721 724 727 730 733 736
- 739 742 745 748 751 754 757 760 763 766 769 772 775 778 781
- 784 787 790 793 796 799 802 805 808 811 814 817 820 823 826
- 829 832 835 838 841 844 847 850 853 856 859 862 865 868 871
- 874 877 880 883 886 889 892 895 898 901 904 907 910 913 916
- 919 922 925 928 931 934 937 940 943 946 949 952 955 958 961
- 964 967 970 973 976 979 982 985 988 991 994 997 1000 1003 1006
-1009 1012 1015 1018 1021 1024 1027 1030 1033 1036 1039 1042 1045 1048 1051
-1054 1057 1060 1063 1066 1069 1072 1075 1078 1081 1084 1087 1090 1093 1096
-1099 1102 1105 1108 1111 1114 1117 1120 1123 1126 1129 1132 1135 1138 1141
-1144 1147 1150 1153 1156 1159 1162 1165 1168 1171 1174 1177 1180 1183 1186
-1189 1192 1195 1198 1201 1204 1207 1210 1213 1216 1219 1222 1225 1228 1231
-1234 1237 1240 1243 1246 1249 1252 1255 1258 1261 1264 1267 1270 1273 1276
-1279 1282 1285 1288 1291 1294
-[ O2 ]
- 2 5 8 11 14 17 20 23 26 29 32 35 38 41 44
- 47 50 53 56 59 62 65 68 71 74 77 80 83 86 89
- 92 95 98 101 104 107 110 113 116 119 122 125 128 131 134
- 137 140 143 146 149 152 155 158 161 164 167 170 173 176 179
- 182 185 188 191 194 197 200 203 206 209 212 215 218 221 224
- 227 230 233 236 239 242 245 248 251 254 257 260 263 266 269
- 272 275 278 281 284 287 290 293 296 299 302 305 308 311 314
- 317 320 323 326 329 332 335 338 341 344 347 350 353 356 359
- 362 365 368 371 374 377 380 383 386 389 392 395 398 401 404
- 407 410 413 416 419 422 425 428 431 434 437 440 443 446 449
- 452 455 458 461 464 467 470 473 476 479 482 485 488 491 494
- 497 500 503 506 509 512 515 518 521 524 527 530 533 536 539
- 542 545 548 551 554 557 560 563 566 569 572 575 578 581 584
- 587 590 593 596 599 602 605 608 611 614 617 620 623 626 629
- 632 635 638 641 644 647
-[ oxygen ]
- 2 5 8 11 14 17 20 23 26 29 32 35 38 41 44
- 47 50 53 56 59 62 65 68 71 74 77 80 83 86 89
- 92 95 98 101 104 107 110 113 116 119 122 125 128 131 134
- 137 140 143 146 149 152 155 158 161 164 167 170 173 176 179
- 182 185 188 191 194 197 200 203 206 209 212 215 218 221 224
- 227 230 233 236 239 242 245 248 251 254 257 260 263 266 269
- 272 275 278 281 284 287 290 293 296 299 302 305 308 311 314
- 317 320 323 326 329 332 335 338 341 344 347 350 353 356 359
- 362 365 368 371 374 377 380 383 386 389 392 395 398 401 404
- 407 410 413 416 419 422 425 428 431 434 437 440 443 446 449
- 452 455 458 461 464 467 470 473 476 479 482 485 488 491 494
- 497 500 503 506 509 512 515 518 521 524 527 530 533 536 539
- 542 545 548 551 554 557 560 563 566 569 572 575 578 581 584
- 587 590 593 596 599 602 605 608 611 614 617 620 623 626 629
- 632 635 638 641 644 647 649 652 655 658 661 664 667 670 673
- 676 679 682 685 688 691 694 697 700 703 706 709 712 715 718
- 721 724 727 730 733 736 739 742 745 748 751 754 757 760 763
- 766 769 772 775 778 781 784 787 790 793 796 799 802 805 808
- 811 814 817 820 823 826 829 832 835 838 841 844 847 850 853
- 856 859 862 865 868 871 874 877 880 883 886 889 892 895 898
- 901 904 907 910 913 916 919 922 925 928 931 934 937 940 943
- 946 949 952 955 958 961 964 967 970 973 976 979 982 985 988
- 991 994 997 1000 1003 1006 1009 1012 1015 1018 1021 1024 1027 1030 1033
-1036 1039 1042 1045 1048 1051 1054 1057 1060 1063 1066 1069 1072 1075 1078
-1081 1084 1087 1090 1093 1096 1099 1102 1105 1108 1111 1114 1117 1120 1123
-1126 1129 1132 1135 1138 1141 1144 1147 1150 1153 1156 1159 1162 1165 1168
-1171 1174 1177 1180 1183 1186 1189 1192 1195 1198 1201 1204 1207 1210 1213
-1216 1219 1222 1225 1228 1231 1234 1237 1240 1243 1246 1249 1252 1255 1258
-1261 1264 1267 1270 1273 1276 1279 1282 1285 1288 1291 1294
+++ /dev/null
-#ifndef _FF_GROMOS96
-
-[ atomtypes ]
-; type mass charge ptype c6 c12
- OMet 15.999 -0.69 A 2.6169e-3 2.5231e-6
- OW 15.999 -0.82 A 2.6170e-3 2.6330e-6
- CMet 15.035 0.29 A 8.8758e-3 17.8426e-6
- H 1.008 0.4 A 0.0 0.0
- HW 1.008 0.41 A 0.0 0.0
-#endif
-
-[ moleculetype ]
-; name nrexcl
-Methanol 2
-
-[ atoms ]
-; nr type resnr residu atom cgnr charge mass
-#ifdef _FF_GROMOS96
-1 CMet 1 MeOH Me1 1 0.176 15.035
-2 OMet 1 MeOH O2 1 -0.574 15.999
-3 H 1 MeOH H3 1 0.398 1.008
-#else
-1 CMet 1 MeOH Me1 1 0.29 15.035
-2 OMet 1 MeOH O2 1 -0.69 15.999
-3 H 1 MeOH H3 1 0.40 1.008
-#endif
-
-[ bonds ]
-; ai aj funct c0 c1
-1 2 1 0.13600 376560.
-2 3 1 0.10000 313800.
-
-[ angles ]
-; ai aj ak funct c0 c1
- 1 2 3 1 108.53 397.5
-
+++ /dev/null
-HEADER Generated by trjconv : Pure Methanol - Yummie! (and some water) t= 1.00000
-REMARK THIS IS A SIMULATION BOX
-CRYST1 46.935 23.474 23.500 90.00 90.00 90.00 P 1 1
-MODEL 1
-ATOM 1 Me1 MeO 1 11.540 13.880 7.100 1.00 0.00
-ATOM 2 O2 MeO 1 11.950 14.700 6.090 1.00 0.00
-ATOM 3 H3 MeO 1 11.780 15.620 6.440 1.00 0.00
-ATOM 4 Me1 MeO 2 6.960 22.180 20.590 1.00 0.00
-ATOM 5 O2 MeO 2 6.390 23.370 20.260 1.00 0.00
-ATOM 6 H3 MeO 2 6.230 23.170 19.290 1.00 0.00
-ATOM 7 Me1 MeO 3 46.100 1.460 5.400 1.00 0.00
-ATOM 8 O2 MeO 3 46.750 0.720 6.340 1.00 0.00
-ATOM 9 H3 MeO 3 46.150 0.320 7.030 1.00 0.00
-ATOM 10 Me1 MeO 4 11.620 20.350 13.230 1.00 0.00
-ATOM 11 O2 MeO 4 12.950 20.470 13.480 1.00 0.00
-ATOM 12 H3 MeO 4 13.330 20.240 12.590 1.00 0.00
-ATOM 13 Me1 MeO 5 7.900 1.410 15.030 1.00 0.00
-ATOM 14 O2 MeO 5 7.080 1.680 13.970 1.00 0.00
-ATOM 15 H3 MeO 5 7.020 0.900 13.350 1.00 0.00
-ATOM 16 Me1 MeO 6 9.780 19.130 9.330 1.00 0.00
-ATOM 17 O2 MeO 6 9.900 18.000 8.590 1.00 0.00
-ATOM 18 H3 MeO 6 9.010 17.540 8.570 1.00 0.00
-ATOM 19 Me1 MeO 7 11.380 21.900 4.530 1.00 0.00
-ATOM 20 O2 MeO 7 10.430 21.240 3.810 1.00 0.00
-ATOM 21 H3 MeO 7 10.660 21.120 2.850 1.00 0.00
-ATOM 22 Me1 MeO 8 8.870 11.200 19.810 1.00 0.00
-ATOM 23 O2 MeO 8 8.040 11.790 18.920 1.00 0.00
-ATOM 24 H3 MeO 8 7.110 11.840 19.280 1.00 0.00
-ATOM 25 Me1 MeO 9 2.950 18.830 0.850 1.00 0.00
-ATOM 26 O2 MeO 9 3.110 17.680 0.150 1.00 0.00
-ATOM 27 H3 MeO 9 2.840 17.700 -0.820 1.00 0.00
-ATOM 28 Me1 MeO 10 12.320 -0.010 14.940 1.00 0.00
-ATOM 29 O2 MeO 10 12.000 1.030 14.120 1.00 0.00
-ATOM 30 H3 MeO 10 12.210 1.890 14.600 1.00 0.00
-ATOM 31 Me1 MeO 11 15.090 16.760 3.280 1.00 0.00
-ATOM 32 O2 MeO 11 14.030 16.090 2.750 1.00 0.00
-ATOM 33 H3 MeO 11 14.160 15.140 3.020 1.00 0.00
-ATOM 34 Me1 MeO 12 16.920 11.190 6.970 1.00 0.00
-ATOM 35 O2 MeO 12 16.220 10.180 6.390 1.00 0.00
-ATOM 36 H3 MeO 12 16.850 9.650 5.820 1.00 0.00
-ATOM 37 Me1 MeO 13 11.540 13.500 12.660 1.00 0.00
-ATOM 38 O2 MeO 13 10.590 12.650 12.200 1.00 0.00
-ATOM 39 H3 MeO 13 10.630 11.770 12.670 1.00 0.00
-ATOM 40 Me1 MeO 14 8.000 17.560 12.480 1.00 0.00
-ATOM 41 O2 MeO 14 7.310 16.550 13.070 1.00 0.00
-ATOM 42 H3 MeO 14 7.620 15.660 12.720 1.00 0.00
-ATOM 43 Me1 MeO 15 17.720 14.630 18.610 1.00 0.00
-ATOM 44 O2 MeO 15 17.360 14.660 17.300 1.00 0.00
-ATOM 45 H3 MeO 15 17.880 15.460 16.990 1.00 0.00
-ATOM 46 Me1 MeO 16 15.420 13.420 3.580 1.00 0.00
-ATOM 47 O2 MeO 16 14.250 13.350 4.260 1.00 0.00
-ATOM 48 H3 MeO 16 14.430 12.640 4.930 1.00 0.00
-ATOM 49 Me1 MeO 17 15.940 13.380 10.250 1.00 0.00
-ATOM 50 O2 MeO 17 15.180 14.390 9.760 1.00 0.00
-ATOM 51 H3 MeO 17 15.030 14.230 8.780 1.00 0.00
-ATOM 52 Me1 MeO 18 11.690 1.730 21.260 1.00 0.00
-ATOM 53 O2 MeO 18 12.230 1.120 20.170 1.00 0.00
-ATOM 54 H3 MeO 18 12.520 0.190 20.380 1.00 0.00
-ATOM 55 Me1 MeO 19 20.940 21.900 16.690 1.00 0.00
-ATOM 56 O2 MeO 19 21.480 20.770 16.180 1.00 0.00
-ATOM 57 H3 MeO 19 20.980 20.360 15.420 1.00 0.00
-ATOM 58 Me1 MeO 20 7.990 17.500 18.320 1.00 0.00
-ATOM 59 O2 MeO 20 9.030 18.370 18.240 1.00 0.00
-ATOM 60 H3 MeO 20 8.740 19.210 17.790 1.00 0.00
-ATOM 61 Me1 MeO 21 20.960 4.980 1.420 1.00 0.00
-ATOM 62 O2 MeO 21 21.180 4.140 2.460 1.00 0.00
-ATOM 63 H3 MeO 21 20.980 3.190 2.240 1.00 0.00
-ATOM 64 Me1 MeO 22 16.670 15.070 23.140 1.00 0.00
-ATOM 65 O2 MeO 22 16.880 15.190 21.800 1.00 0.00
-ATOM 66 H3 MeO 22 16.240 14.600 21.320 1.00 0.00
-ATOM 67 Me1 MeO 23 21.830 23.080 10.680 1.00 0.00
-ATOM 68 O2 MeO 23 21.470 21.960 9.990 1.00 0.00
-ATOM 69 H3 MeO 23 20.840 21.390 10.530 1.00 0.00
-ATOM 70 Me1 MeO 24 21.780 17.990 3.470 1.00 0.00
-ATOM 71 O2 MeO 24 22.290 16.870 4.040 1.00 0.00
-ATOM 72 H3 MeO 24 21.700 16.650 4.810 1.00 0.00
-ATOM 73 Me1 MeO 25 1.840 16.660 18.680 1.00 0.00
-ATOM 74 O2 MeO 25 2.110 17.050 17.410 1.00 0.00
-ATOM 75 H3 MeO 25 3.050 16.700 17.340 1.00 0.00
-ATOM 76 Me1 MeO 26 5.500 18.690 15.130 1.00 0.00
-ATOM 77 O2 MeO 26 6.320 17.640 15.340 1.00 0.00
-ATOM 78 H3 MeO 26 6.660 17.530 14.410 1.00 0.00
-ATOM 79 Me1 MeO 27 18.080 17.340 9.060 1.00 0.00
-ATOM 80 O2 MeO 27 18.880 17.070 10.130 1.00 0.00
-ATOM 81 H3 MeO 27 19.840 17.020 9.860 1.00 0.00
-ATOM 82 Me1 MeO 28 5.540 9.970 22.470 1.00 0.00
-ATOM 83 O2 MeO 28 5.940 11.260 22.270 1.00 0.00
-ATOM 84 H3 MeO 28 6.100 11.650 23.180 1.00 0.00
-ATOM 85 Me1 MeO 29 12.060 23.270 1.260 1.00 0.00
-ATOM 86 O2 MeO 29 13.140 22.560 0.820 1.00 0.00
-ATOM 87 H3 MeO 29 13.700 23.120 0.220 1.00 0.00
-ATOM 88 Me1 MeO 30 6.650 8.830 13.300 1.00 0.00
-ATOM 89 O2 MeO 30 7.070 8.170 14.410 1.00 0.00
-ATOM 90 H3 MeO 30 6.400 8.370 15.120 1.00 0.00
-ATOM 91 Me1 MeO 31 24.720 6.960 10.300 1.00 0.00
-ATOM 92 O2 MeO 31 23.810 6.610 11.250 1.00 0.00
-ATOM 93 H3 MeO 31 23.050 6.240 10.740 1.00 0.00
-ATOM 94 Me1 MeO 32 20.220 5.470 15.060 1.00 0.00
-ATOM 95 O2 MeO 32 20.960 5.690 13.940 1.00 0.00
-ATOM 96 H3 MeO 32 20.650 6.580 13.600 1.00 0.00
-ATOM 97 Me1 MeO 33 8.710 0.720 2.540 1.00 0.00
-ATOM 98 O2 MeO 33 8.580 0.160 1.310 1.00 0.00
-ATOM 99 H3 MeO 33 8.970 -0.760 1.410 1.00 0.00
-ATOM 100 Me1 MeO 34 44.650 14.170 13.940 1.00 0.00
-ATOM 101 O2 MeO 34 43.810 14.320 15.000 1.00 0.00
-ATOM 102 H3 MeO 34 43.210 13.520 15.060 1.00 0.00
-ATOM 103 Me1 MeO 35 45.640 9.600 10.510 1.00 0.00
-ATOM 104 O2 MeO 35 46.030 9.600 11.820 1.00 0.00
-ATOM 105 H3 MeO 35 46.960 9.990 11.850 1.00 0.00
-ATOM 106 Me1 MeO 36 21.850 10.540 6.140 1.00 0.00
-ATOM 107 O2 MeO 36 20.970 11.120 5.280 1.00 0.00
-ATOM 108 H3 MeO 36 21.000 10.590 4.440 1.00 0.00
-ATOM 109 Me1 MeO 37 1.240 17.530 8.590 1.00 0.00
-ATOM 110 O2 MeO 37 2.000 18.570 9.030 1.00 0.00
-ATOM 111 H3 MeO 37 2.530 18.270 9.820 1.00 0.00
-ATOM 112 Me1 MeO 38 15.050 15.030 14.800 1.00 0.00
-ATOM 113 O2 MeO 38 13.850 15.660 14.920 1.00 0.00
-ATOM 114 H3 MeO 38 13.630 15.970 15.840 1.00 0.00
-ATOM 115 Me1 MeO 39 19.690 8.640 18.530 1.00 0.00
-ATOM 116 O2 MeO 39 18.940 9.780 18.440 1.00 0.00
-ATOM 117 H3 MeO 39 18.390 9.810 19.270 1.00 0.00
-ATOM 118 Me1 MeO 40 3.680 14.460 22.160 1.00 0.00
-ATOM 119 O2 MeO 40 3.800 13.210 21.650 1.00 0.00
-ATOM 120 H3 MeO 40 4.760 13.060 21.380 1.00 0.00
-ATOM 121 Me1 MeO 41 5.510 2.630 4.720 1.00 0.00
-ATOM 122 O2 MeO 41 4.480 3.340 4.180 1.00 0.00
-ATOM 123 H3 MeO 41 4.640 3.390 3.200 1.00 0.00
-ATOM 124 Me1 MeO 42 4.570 -0.070 0.410 1.00 0.00
-ATOM 125 O2 MeO 42 5.340 0.910 0.960 1.00 0.00
-ATOM 126 H3 MeO 42 6.280 0.630 0.750 1.00 0.00
-ATOM 127 Me1 MeO 43 14.260 5.100 2.990 1.00 0.00
-ATOM 128 O2 MeO 43 14.690 4.130 3.840 1.00 0.00
-ATOM 129 H3 MeO 43 13.920 3.870 4.420 1.00 0.00
-ATOM 130 Me1 MeO 44 46.550 18.520 21.420 1.00 0.00
-ATOM 131 O2 MeO 44 47.360 17.840 22.270 1.00 0.00
-ATOM 132 H3 MeO 44 46.880 17.840 23.150 1.00 0.00
-ATOM 133 Me1 MeO 45 20.070 19.970 5.940 1.00 0.00
-ATOM 134 O2 MeO 45 20.670 18.970 6.630 1.00 0.00
-ATOM 135 H3 MeO 45 21.010 19.320 7.500 1.00 0.00
-ATOM 136 Me1 MeO 46 18.200 0.830 23.770 1.00 0.00
-ATOM 137 O2 MeO 46 17.420 0.690 22.660 1.00 0.00
-ATOM 138 H3 MeO 46 17.800 1.210 21.900 1.00 0.00
-ATOM 139 Me1 MeO 47 24.680 21.810 13.760 1.00 0.00
-ATOM 140 O2 MeO 47 25.900 22.320 13.450 1.00 0.00
-ATOM 141 H3 MeO 47 25.940 22.270 12.450 1.00 0.00
-ATOM 142 Me1 MeO 48 14.650 8.150 9.740 1.00 0.00
-ATOM 143 O2 MeO 48 13.990 8.800 8.740 1.00 0.00
-ATOM 144 H3 MeO 48 14.010 8.110 8.020 1.00 0.00
-ATOM 145 Me1 MeO 49 5.170 9.850 4.710 1.00 0.00
-ATOM 146 O2 MeO 49 5.030 10.850 3.800 1.00 0.00
-ATOM 147 H3 MeO 49 4.080 11.160 3.690 1.00 0.00
-ATOM 148 Me1 MeO 50 11.090 10.080 22.710 1.00 0.00
-ATOM 149 O2 MeO 50 12.210 9.300 22.630 1.00 0.00
-ATOM 150 H3 MeO 50 12.430 9.250 21.660 1.00 0.00
-ATOM 151 Me1 MeO 51 5.260 12.580 15.240 1.00 0.00
-ATOM 152 O2 MeO 51 5.500 13.890 14.990 1.00 0.00
-ATOM 153 H3 MeO 51 6.240 14.070 15.630 1.00 0.00
-ATOM 154 Me1 MeO 52 8.940 20.980 15.800 1.00 0.00
-ATOM 155 O2 MeO 52 7.990 20.160 16.330 1.00 0.00
-ATOM 156 H3 MeO 52 7.100 20.280 15.900 1.00 0.00
-ATOM 157 Me1 MeO 53 2.800 20.420 17.310 1.00 0.00
-ATOM 158 O2 MeO 53 3.650 20.980 18.210 1.00 0.00
-ATOM 159 H3 MeO 53 3.150 21.480 18.920 1.00 0.00
-ATOM 160 Me1 MeO 54 23.200 21.770 7.290 1.00 0.00
-ATOM 161 O2 MeO 54 23.700 21.360 8.480 1.00 0.00
-ATOM 162 H3 MeO 54 23.000 21.610 9.150 1.00 0.00
-ATOM 163 Me1 MeO 55 20.220 12.680 9.790 1.00 0.00
-ATOM 164 O2 MeO 55 20.410 11.520 9.110 1.00 0.00
-ATOM 165 H3 MeO 55 21.130 11.750 8.460 1.00 0.00
-ATOM 166 Me1 MeO 56 3.430 6.010 6.550 1.00 0.00
-ATOM 167 O2 MeO 56 4.360 5.030 6.470 1.00 0.00
-ATOM 168 H3 MeO 56 4.250 4.480 5.650 1.00 0.00
-ATOM 169 Me1 MeO 57 19.670 15.490 6.620 1.00 0.00
-ATOM 170 O2 MeO 57 20.590 16.230 5.940 1.00 0.00
-ATOM 171 H3 MeO 57 20.790 17.090 6.420 1.00 0.00
-ATOM 172 Me1 MeO 58 9.120 4.010 1.310 1.00 0.00
-ATOM 173 O2 MeO 58 10.270 4.700 1.470 1.00 0.00
-ATOM 174 H3 MeO 58 10.270 5.100 2.380 1.00 0.00
-ATOM 175 Me1 MeO 59 2.920 9.500 8.540 1.00 0.00
-ATOM 176 O2 MeO 59 2.760 9.390 9.890 1.00 0.00
-ATOM 177 H3 MeO 59 2.750 8.390 9.990 1.00 0.00
-ATOM 178 Me1 MeO 60 45.770 14.280 9.650 1.00 0.00
-ATOM 179 O2 MeO 60 46.860 13.600 9.180 1.00 0.00
-ATOM 180 H3 MeO 60 47.490 13.700 9.950 1.00 0.00
-ATOM 181 Me1 MeO 61 8.570 13.880 16.310 1.00 0.00
-ATOM 182 O2 MeO 61 7.460 13.630 17.070 1.00 0.00
-ATOM 183 H3 MeO 61 7.780 12.910 17.680 1.00 0.00
-ATOM 184 Me1 MeO 62 12.170 9.940 19.050 1.00 0.00
-ATOM 185 O2 MeO 62 12.590 9.170 20.080 1.00 0.00
-ATOM 186 H3 MeO 62 13.310 8.610 19.680 1.00 0.00
-ATOM 187 Me1 MeO 63 25.120 15.000 3.090 1.00 0.00
-ATOM 188 O2 MeO 63 24.830 16.300 3.370 1.00 0.00
-ATOM 189 H3 MeO 63 23.880 16.360 3.680 1.00 0.00
-ATOM 190 Me1 MeO 64 2.120 21.840 21.290 1.00 0.00
-ATOM 191 O2 MeO 64 2.120 22.350 20.030 1.00 0.00
-ATOM 192 H3 MeO 64 1.270 22.880 19.980 1.00 0.00
-ATOM 193 Me1 MeO 65 46.950 6.230 4.770 1.00 0.00
-ATOM 194 O2 MeO 65 46.230 6.470 5.890 1.00 0.00
-ATOM 195 H3 MeO 65 46.390 7.390 6.250 1.00 0.00
-ATOM 196 Me1 MeO 66 21.420 5.480 5.860 1.00 0.00
-ATOM 197 O2 MeO 66 22.310 5.630 4.850 1.00 0.00
-ATOM 198 H3 MeO 66 22.190 5.050 4.040 1.00 0.00
-ATOM 199 Me1 MeO 67 0.080 20.230 12.840 1.00 0.00
-ATOM 200 O2 MeO 67 0.440 20.530 14.120 1.00 0.00
-ATOM 201 H3 MeO 67 0.300 19.800 14.800 1.00 0.00
-ATOM 202 Me1 MeO 68 15.690 11.820 17.710 1.00 0.00
-ATOM 203 O2 MeO 68 15.160 13.050 17.930 1.00 0.00
-ATOM 204 H3 MeO 68 15.740 13.620 17.350 1.00 0.00
-ATOM 205 Me1 MeO 69 5.790 18.190 21.340 1.00 0.00
-ATOM 206 O2 MeO 69 6.610 18.040 22.420 1.00 0.00
-ATOM 207 H3 MeO 69 7.280 17.350 22.150 1.00 0.00
-ATOM 208 Me1 MeO 70 13.400 4.250 9.970 1.00 0.00
-ATOM 209 O2 MeO 70 14.750 4.350 9.860 1.00 0.00
-ATOM 210 H3 MeO 70 15.090 4.800 10.680 1.00 0.00
-ATOM 211 Me1 MeO 71 22.680 0.420 0.630 1.00 0.00
-ATOM 212 O2 MeO 71 22.330 1.730 0.650 1.00 0.00
-ATOM 213 H3 MeO 71 23.110 2.290 0.940 1.00 0.00
-ATOM 214 Me1 MeO 72 46.320 9.460 3.070 1.00 0.00
-ATOM 215 O2 MeO 72 46.710 10.460 3.900 1.00 0.00
-ATOM 216 H3 MeO 72 45.830 10.690 4.300 1.00 0.00
-ATOM 217 Me1 MeO 73 12.970 17.780 6.810 1.00 0.00
-ATOM 218 O2 MeO 73 11.730 17.230 6.840 1.00 0.00
-ATOM 219 H3 MeO 73 11.080 17.790 7.360 1.00 0.00
-ATOM 220 Me1 MeO 74 20.430 3.880 18.950 1.00 0.00
-ATOM 221 O2 MeO 74 20.080 2.910 19.840 1.00 0.00
-ATOM 222 H3 MeO 74 20.850 2.770 20.460 1.00 0.00
-ATOM 223 Me1 MeO 75 2.020 1.900 -0.030 1.00 0.00
-ATOM 224 O2 MeO 75 0.880 1.150 -0.030 1.00 0.00
-ATOM 225 H3 MeO 75 1.110 0.390 0.580 1.00 0.00
-ATOM 226 Me1 MeO 76 7.670 14.490 5.460 1.00 0.00
-ATOM 227 O2 MeO 76 7.230 13.280 5.920 1.00 0.00
-ATOM 228 H3 MeO 76 7.870 12.660 5.460 1.00 0.00
-ATOM 229 Me1 MeO 77 12.870 16.670 10.930 1.00 0.00
-ATOM 230 O2 MeO 77 14.190 16.800 10.620 1.00 0.00
-ATOM 231 H3 MeO 77 14.440 15.870 10.370 1.00 0.00
-ATOM 232 Me1 MeO 78 1.770 11.400 12.590 1.00 0.00
-ATOM 233 O2 MeO 78 1.520 10.130 12.160 1.00 0.00
-ATOM 234 H3 MeO 78 1.830 10.110 11.210 1.00 0.00
-ATOM 235 Me1 MeO 79 4.720 22.630 3.580 1.00 0.00
-ATOM 236 O2 MeO 79 3.360 22.530 3.570 1.00 0.00
-ATOM 237 H3 MeO 79 2.960 23.170 4.220 1.00 0.00
-ATOM 238 Me1 MeO 80 19.400 19.230 20.430 1.00 0.00
-ATOM 239 O2 MeO 80 20.520 19.820 19.920 1.00 0.00
-ATOM 240 H3 MeO 80 21.220 19.100 20.010 1.00 0.00
-ATOM 241 Me1 MeO 81 4.650 12.250 7.570 1.00 0.00
-ATOM 242 O2 MeO 81 5.830 12.670 8.100 1.00 0.00
-ATOM 243 H3 MeO 81 6.530 12.850 7.410 1.00 0.00
-ATOM 244 Me1 MeO 82 4.450 18.380 11.390 1.00 0.00
-ATOM 245 O2 MeO 82 3.180 18.820 11.570 1.00 0.00
-ATOM 246 H3 MeO 82 3.280 19.420 12.360 1.00 0.00
-ATOM 247 Me1 MeO 83 6.390 5.400 9.430 1.00 0.00
-ATOM 248 O2 MeO 83 5.980 4.470 8.530 1.00 0.00
-ATOM 249 H3 MeO 83 5.300 4.860 7.920 1.00 0.00
-ATOM 250 Me1 MeO 84 5.170 3.530 19.070 1.00 0.00
-ATOM 251 O2 MeO 84 4.990 4.010 20.340 1.00 0.00
-ATOM 252 H3 MeO 84 5.260 3.290 20.980 1.00 0.00
-ATOM 253 Me1 MeO 85 9.000 0.500 6.480 1.00 0.00
-ATOM 254 O2 MeO 85 7.840 1.090 6.090 1.00 0.00
-ATOM 255 H3 MeO 85 7.300 1.470 6.830 1.00 0.00
-ATOM 256 Me1 MeO 86 15.930 7.440 19.320 1.00 0.00
-ATOM 257 O2 MeO 86 14.710 7.830 18.860 1.00 0.00
-ATOM 258 H3 MeO 86 14.780 7.920 17.870 1.00 0.00
-ATOM 259 Me1 MeO 87 5.330 1.450 9.830 1.00 0.00
-ATOM 260 O2 MeO 87 4.790 2.700 9.920 1.00 0.00
-ATOM 261 H3 MeO 87 5.200 3.290 9.240 1.00 0.00
-ATOM 262 Me1 MeO 88 16.590 8.530 23.470 1.00 0.00
-ATOM 263 O2 MeO 88 16.340 9.720 22.860 1.00 0.00
-ATOM 264 H3 MeO 88 15.600 10.230 23.310 1.00 0.00
-ATOM 265 Me1 MeO 89 23.910 13.590 21.470 1.00 0.00
-ATOM 266 O2 MeO 89 24.280 13.170 20.230 1.00 0.00
-ATOM 267 H3 MeO 89 24.200 12.170 20.120 1.00 0.00
-ATOM 268 Me1 MeO 90 1.790 5.950 21.560 1.00 0.00
-ATOM 269 O2 MeO 90 1.290 6.480 22.710 1.00 0.00
-ATOM 270 H3 MeO 90 0.640 5.810 23.080 1.00 0.00
-ATOM 271 Me1 MeO 91 23.060 12.410 17.080 1.00 0.00
-ATOM 272 O2 MeO 91 22.460 12.480 15.870 1.00 0.00
-ATOM 273 H3 MeO 91 21.590 12.010 16.000 1.00 0.00
-ATOM 274 Me1 MeO 92 15.650 3.420 15.660 1.00 0.00
-ATOM 275 O2 MeO 92 16.540 3.570 14.650 1.00 0.00
-ATOM 276 H3 MeO 92 16.770 2.730 14.150 1.00 0.00
-ATOM 277 Me1 MeO 93 12.870 11.810 9.730 1.00 0.00
-ATOM 278 O2 MeO 93 12.190 10.720 9.290 1.00 0.00
-ATOM 279 H3 MeO 93 12.770 9.970 8.980 1.00 0.00
-ATOM 280 Me1 MeO 94 11.070 7.730 9.690 1.00 0.00
-ATOM 281 O2 MeO 94 9.900 7.060 9.880 1.00 0.00
-ATOM 282 H3 MeO 94 9.120 7.630 9.610 1.00 0.00
-ATOM 283 Me1 MeO 95 14.910 16.760 17.980 1.00 0.00
-ATOM 284 O2 MeO 95 13.660 16.460 17.550 1.00 0.00
-ATOM 285 H3 MeO 95 12.970 16.740 18.220 1.00 0.00
-ATOM 286 Me1 MeO 96 6.620 19.630 1.890 1.00 0.00
-ATOM 287 O2 MeO 96 7.190 19.970 0.700 1.00 0.00
-ATOM 288 H3 MeO 96 6.950 19.210 0.100 1.00 0.00
-ATOM 289 Me1 MeO 97 11.170 7.760 2.810 1.00 0.00
-ATOM 290 O2 MeO 97 9.890 7.290 2.870 1.00 0.00
-ATOM 291 H3 MeO 97 9.380 7.860 2.220 1.00 0.00
-ATOM 292 Me1 MeO 98 27.930 12.250 5.300 1.00 0.00
-ATOM 293 O2 MeO 98 28.560 11.200 5.880 1.00 0.00
-ATOM 294 H3 MeO 98 29.420 11.660 6.090 1.00 0.00
-ATOM 295 Me1 MeO 99 21.420 15.840 17.660 1.00 0.00
-ATOM 296 O2 MeO 99 20.770 16.720 18.470 1.00 0.00
-ATOM 297 H3 MeO 99 21.540 17.200 18.880 1.00 0.00
-ATOM 298 Me1 MeO 100 22.600 8.100 15.420 1.00 0.00
-ATOM 299 O2 MeO 100 23.210 7.250 14.550 1.00 0.00
-ATOM 300 H3 MeO 100 22.500 6.600 14.280 1.00 0.00
-ATOM 301 Me1 MeO 101 10.030 3.140 18.370 1.00 0.00
-ATOM 302 O2 MeO 101 11.390 3.080 18.360 1.00 0.00
-ATOM 303 H3 MeO 101 11.670 2.330 18.950 1.00 0.00
-ATOM 304 Me1 MeO 102 23.750 18.070 20.630 1.00 0.00
-ATOM 305 O2 MeO 102 22.690 18.020 19.790 1.00 0.00
-ATOM 306 H3 MeO 102 23.040 18.380 18.920 1.00 0.00
-ATOM 307 Me1 MeO 103 7.160 13.170 11.770 1.00 0.00
-ATOM 308 O2 MeO 103 8.110 14.120 12.000 1.00 0.00
-ATOM 309 H3 MeO 103 8.970 13.620 12.140 1.00 0.00
-ATOM 310 Me1 MeO 104 21.760 1.290 4.740 1.00 0.00
-ATOM 311 O2 MeO 104 23.050 0.900 4.930 1.00 0.00
-ATOM 312 H3 MeO 104 23.110 0.140 4.280 1.00 0.00
-ATOM 313 Me1 MeO 105 13.670 19.990 2.890 1.00 0.00
-ATOM 314 O2 MeO 105 14.330 21.160 2.700 1.00 0.00
-ATOM 315 H3 MeO 105 13.810 21.580 1.960 1.00 0.00
-ATOM 316 Me1 MeO 106 21.580 6.530 21.000 1.00 0.00
-ATOM 317 O2 MeO 106 22.160 7.750 20.820 1.00 0.00
-ATOM 318 H3 MeO 106 22.900 7.630 20.150 1.00 0.00
-ATOM 319 Me1 MeO 107 1.960 10.540 21.980 1.00 0.00
-ATOM 320 O2 MeO 107 1.420 11.720 21.560 1.00 0.00
-ATOM 321 H3 MeO 107 2.180 12.360 21.480 1.00 0.00
-ATOM 322 Me1 MeO 108 5.670 7.350 17.830 1.00 0.00
-ATOM 323 O2 MeO 108 5.620 7.960 16.620 1.00 0.00
-ATOM 324 H3 MeO 108 4.670 8.190 16.450 1.00 0.00
-ATOM 325 Me1 MeO 109 10.620 20.070 0.510 1.00 0.00
-ATOM 326 O2 MeO 109 9.690 20.710 1.280 1.00 0.00
-ATOM 327 H3 MeO 109 8.800 20.390 0.960 1.00 0.00
-ATOM 328 Me1 MeO 110 8.890 5.400 12.990 1.00 0.00
-ATOM 329 O2 MeO 110 8.900 5.080 11.670 1.00 0.00
-ATOM 330 H3 MeO 110 9.200 5.850 11.090 1.00 0.00
-ATOM 331 Me1 MeO 111 20.490 18.600 13.320 1.00 0.00
-ATOM 332 O2 MeO 111 20.100 19.470 14.290 1.00 0.00
-ATOM 333 H3 MeO 111 19.100 19.560 14.300 1.00 0.00
-ATOM 334 Me1 MeO 112 2.440 3.480 12.500 1.00 0.00
-ATOM 335 O2 MeO 112 2.470 3.780 11.170 1.00 0.00
-ATOM 336 H3 MeO 112 3.080 3.120 10.710 1.00 0.00
-ATOM 337 Me1 MeO 113 7.090 7.910 1.420 1.00 0.00
-ATOM 338 O2 MeO 113 8.300 8.120 0.830 1.00 0.00
-ATOM 339 H3 MeO 113 8.190 7.690 -0.070 1.00 0.00
-ATOM 340 Me1 MeO 114 18.420 20.980 10.680 1.00 0.00
-ATOM 341 O2 MeO 114 19.440 21.260 11.530 1.00 0.00
-ATOM 342 H3 MeO 114 19.120 21.690 12.370 1.00 0.00
-ATOM 343 Me1 MeO 115 3.200 1.060 6.530 1.00 0.00
-ATOM 344 O2 MeO 115 2.490 0.560 5.490 1.00 0.00
-ATOM 345 H3 MeO 115 1.610 0.350 5.910 1.00 0.00
-ATOM 346 Me1 MeO 116 4.150 22.120 13.810 1.00 0.00
-ATOM 347 O2 MeO 116 3.460 20.980 13.510 1.00 0.00
-ATOM 348 H3 MeO 116 2.490 21.150 13.650 1.00 0.00
-ATOM 349 Me1 MeO 117 13.150 0.950 7.980 1.00 0.00
-ATOM 350 O2 MeO 117 13.640 -0.040 7.190 1.00 0.00
-ATOM 351 H3 MeO 117 14.250 0.430 6.540 1.00 0.00
-ATOM 352 Me1 MeO 118 13.890 13.190 21.150 1.00 0.00
-ATOM 353 O2 MeO 118 15.090 13.590 20.650 1.00 0.00
-ATOM 354 H3 MeO 118 15.130 13.360 19.680 1.00 0.00
-ATOM 355 Me1 MeO 119 20.330 20.900 23.650 1.00 0.00
-ATOM 356 O2 MeO 119 21.210 20.060 23.040 1.00 0.00
-ATOM 357 H3 MeO 119 20.920 19.110 23.070 1.00 0.00
-ATOM 358 Me1 MeO 120 2.930 6.720 11.520 1.00 0.00
-ATOM 359 O2 MeO 120 2.940 6.890 10.170 1.00 0.00
-ATOM 360 H3 MeO 120 2.590 6.040 9.780 1.00 0.00
-ATOM 361 Me1 MeO 121 4.700 11.120 19.000 1.00 0.00
-ATOM 362 O2 MeO 121 5.670 11.850 19.610 1.00 0.00
-ATOM 363 H3 MeO 121 5.560 11.580 20.560 1.00 0.00
-ATOM 364 Me1 MeO 122 23.670 3.800 13.330 1.00 0.00
-ATOM 365 O2 MeO 122 23.930 2.480 13.550 1.00 0.00
-ATOM 366 H3 MeO 122 24.710 2.360 14.160 1.00 0.00
-ATOM 367 Me1 MeO 123 45.100 10.460 21.610 1.00 0.00
-ATOM 368 O2 MeO 123 45.630 11.710 21.580 1.00 0.00
-ATOM 369 H3 MeO 123 46.610 11.690 21.370 1.00 0.00
-ATOM 370 Me1 MeO 124 22.420 15.000 13.590 1.00 0.00
-ATOM 371 O2 MeO 124 23.480 14.310 14.090 1.00 0.00
-ATOM 372 H3 MeO 124 23.210 13.680 14.820 1.00 0.00
-ATOM 373 Me1 MeO 125 17.360 5.400 12.150 1.00 0.00
-ATOM 374 O2 MeO 125 16.200 4.690 12.110 1.00 0.00
-ATOM 375 H3 MeO 125 16.090 4.580 13.100 1.00 0.00
-ATOM 376 Me1 MeO 126 20.340 5.380 10.440 1.00 0.00
-ATOM 377 O2 MeO 126 21.340 6.300 10.470 1.00 0.00
-ATOM 378 H3 MeO 126 20.930 7.150 10.140 1.00 0.00
-ATOM 379 Me1 MeO 127 20.120 14.540 21.620 1.00 0.00
-ATOM 380 O2 MeO 127 19.500 15.710 21.920 1.00 0.00
-ATOM 381 H3 MeO 127 18.590 15.750 21.510 1.00 0.00
-ATOM 382 Me1 MeO 128 23.830 18.670 16.610 1.00 0.00
-ATOM 383 O2 MeO 128 23.180 19.410 17.560 1.00 0.00
-ATOM 384 H3 MeO 128 22.560 20.050 17.120 1.00 0.00
-ATOM 385 Me1 MeO 129 18.750 22.270 3.440 1.00 0.00
-ATOM 386 O2 MeO 129 18.490 23.520 3.900 1.00 0.00
-ATOM 387 H3 MeO 129 18.020 23.450 4.780 1.00 0.00
-ATOM 388 Me1 MeO 130 47.740 12.760 6.170 1.00 0.00
-ATOM 389 O2 MeO 130 46.460 12.910 6.610 1.00 0.00
-ATOM 390 H3 MeO 130 46.480 12.960 7.600 1.00 0.00
-ATOM 391 Me1 MeO 131 0.700 4.210 8.040 1.00 0.00
-ATOM 392 O2 MeO 131 0.920 5.550 7.970 1.00 0.00
-ATOM 393 H3 MeO 131 0.270 5.920 7.310 1.00 0.00
-ATOM 394 Me1 MeO 132 7.890 19.330 5.210 1.00 0.00
-ATOM 395 O2 MeO 132 8.650 20.160 5.980 1.00 0.00
-ATOM 396 H3 MeO 132 9.130 20.750 5.340 1.00 0.00
-ATOM 397 Me1 MeO 133 4.650 18.750 6.890 1.00 0.00
-ATOM 398 O2 MeO 133 5.270 17.550 6.730 1.00 0.00
-ATOM 399 H3 MeO 133 4.850 17.070 5.960 1.00 0.00
-ATOM 400 Me1 MeO 134 16.850 22.590 7.600 1.00 0.00
-ATOM 401 O2 MeO 134 17.620 23.050 6.570 1.00 0.00
-ATOM 402 H3 MeO 134 18.000 23.900 6.930 1.00 0.00
-ATOM 403 Me1 MeO 135 13.930 6.090 6.450 1.00 0.00
-ATOM 404 O2 MeO 135 14.610 7.260 6.560 1.00 0.00
-ATOM 405 H3 MeO 135 14.870 7.520 5.630 1.00 0.00
-ATOM 406 Me1 MeO 136 8.680 5.230 5.210 1.00 0.00
-ATOM 407 O2 MeO 136 9.580 4.300 5.620 1.00 0.00
-ATOM 408 H3 MeO 136 9.100 3.740 6.290 1.00 0.00
-ATOM 409 Me1 MeO 137 5.090 4.340 0.340 1.00 0.00
-ATOM 410 O2 MeO 137 5.020 3.570 1.460 1.00 0.00
-ATOM 411 H3 MeO 137 5.030 2.650 1.070 1.00 0.00
-ATOM 412 Me1 MeO 138 16.820 21.650 14.650 1.00 0.00
-ATOM 413 O2 MeO 138 17.740 21.010 13.870 1.00 0.00
-ATOM 414 H3 MeO 138 17.380 20.090 13.740 1.00 0.00
-ATOM 415 Me1 MeO 139 2.420 8.740 15.770 1.00 0.00
-ATOM 416 O2 MeO 139 3.480 9.360 15.190 1.00 0.00
-ATOM 417 H3 MeO 139 3.230 9.740 14.300 1.00 0.00
-ATOM 418 Me1 MeO 140 12.770 10.610 5.990 1.00 0.00
-ATOM 419 O2 MeO 140 13.900 11.370 5.920 1.00 0.00
-ATOM 420 H3 MeO 140 14.690 10.900 6.310 1.00 0.00
-ATOM 421 Me1 MeO 141 23.600 15.790 6.850 1.00 0.00
-ATOM 422 O2 MeO 141 22.560 15.740 7.730 1.00 0.00
-ATOM 423 H3 MeO 141 22.890 15.190 8.490 1.00 0.00
-ATOM 424 Me1 MeO 142 45.890 7.090 18.700 1.00 0.00
-ATOM 425 O2 MeO 142 45.160 8.190 19.020 1.00 0.00
-ATOM 426 H3 MeO 142 45.700 9.000 18.760 1.00 0.00
-ATOM 427 Me1 MeO 143 22.270 18.310 10.260 1.00 0.00
-ATOM 428 O2 MeO 143 21.500 17.570 9.410 1.00 0.00
-ATOM 429 H3 MeO 143 22.170 17.020 8.890 1.00 0.00
-ATOM 430 Me1 MeO 144 18.300 3.870 3.450 1.00 0.00
-ATOM 431 O2 MeO 144 17.200 3.910 2.640 1.00 0.00
-ATOM 432 H3 MeO 144 16.430 4.150 3.230 1.00 0.00
-ATOM 433 Me1 MeO 145 9.170 12.060 9.140 1.00 0.00
-ATOM 434 O2 MeO 145 9.640 10.840 8.770 1.00 0.00
-ATOM 435 H3 MeO 145 10.620 10.860 8.970 1.00 0.00
-ATOM 436 Me1 MeO 146 3.810 14.980 5.090 1.00 0.00
-ATOM 437 O2 MeO 146 4.320 16.110 4.530 1.00 0.00
-ATOM 438 H3 MeO 146 4.260 16.110 3.530 1.00 0.00
-ATOM 439 Me1 MeO 147 12.020 2.640 4.920 1.00 0.00
-ATOM 440 O2 MeO 147 12.130 3.990 5.020 1.00 0.00
-ATOM 441 H3 MeO 147 11.190 4.230 5.270 1.00 0.00
-ATOM 442 Me1 MeO 148 5.400 15.760 1.490 1.00 0.00
-ATOM 443 O2 MeO 148 4.130 15.970 1.910 1.00 0.00
-ATOM 444 H3 MeO 148 3.670 16.420 1.140 1.00 0.00
-ATOM 445 Me1 MeO 149 13.920 20.950 16.900 1.00 0.00
-ATOM 446 O2 MeO 149 14.220 21.010 18.230 1.00 0.00
-ATOM 447 H3 MeO 149 15.140 21.390 18.370 1.00 0.00
-ATOM 448 Me1 MeO 150 11.440 21.060 20.020 1.00 0.00
-ATOM 449 O2 MeO 150 12.500 21.920 20.030 1.00 0.00
-ATOM 450 H3 MeO 150 13.200 21.400 19.540 1.00 0.00
-ATOM 451 Me1 MeO 151 7.680 6.350 20.990 1.00 0.00
-ATOM 452 O2 MeO 151 8.360 7.080 21.920 1.00 0.00
-ATOM 453 H3 MeO 151 9.270 6.700 22.040 1.00 0.00
-ATOM 454 Me1 MeO 152 7.510 15.020 21.280 1.00 0.00
-ATOM 455 O2 MeO 152 7.960 15.810 22.290 1.00 0.00
-ATOM 456 H3 MeO 152 8.900 15.520 22.460 1.00 0.00
-ATOM 457 Me1 MeO 153 11.060 17.260 15.120 1.00 0.00
-ATOM 458 O2 MeO 153 11.490 16.630 13.990 1.00 0.00
-ATOM 459 H3 MeO 153 12.440 16.350 13.880 1.00 0.00
-ATOM 460 Me1 MeO 154 12.370 7.630 13.570 1.00 0.00
-ATOM 461 O2 MeO 154 12.270 7.580 14.920 1.00 0.00
-ATOM 462 H3 MeO 154 11.300 7.640 15.170 1.00 0.00
-ATOM 463 Me1 MeO 155 5.580 4.780 13.470 1.00 0.00
-ATOM 464 O2 MeO 155 5.500 3.890 14.490 1.00 0.00
-ATOM 465 H3 MeO 155 6.320 3.350 14.300 1.00 0.00
-ATOM 466 Me1 MeO 156 7.090 15.740 8.750 1.00 0.00
-ATOM 467 O2 MeO 156 7.700 16.590 7.890 1.00 0.00
-ATOM 468 H3 MeO 156 6.970 16.920 7.290 1.00 0.00
-ATOM 469 Me1 MeO 157 13.420 19.910 9.800 1.00 0.00
-ATOM 470 O2 MeO 157 13.960 19.450 10.950 1.00 0.00
-ATOM 471 H3 MeO 157 14.180 18.480 10.820 1.00 0.00
-ATOM 472 Me1 MeO 158 0.820 1.150 15.600 1.00 0.00
-ATOM 473 O2 MeO 158 1.050 2.180 16.450 1.00 0.00
-ATOM 474 H3 MeO 158 1.930 2.520 16.110 1.00 0.00
-ATOM 475 Me1 MeO 159 18.030 22.230 18.640 1.00 0.00
-ATOM 476 O2 MeO 159 16.840 21.630 18.870 1.00 0.00
-ATOM 477 H3 MeO 159 16.540 22.020 19.740 1.00 0.00
-ATOM 478 Me1 MeO 160 11.400 5.370 21.200 1.00 0.00
-ATOM 479 O2 MeO 160 10.630 5.820 22.230 1.00 0.00
-ATOM 480 H3 MeO 160 11.100 5.780 23.110 1.00 0.00
-ATOM 481 Me1 MeO 161 13.550 17.720 -0.150 1.00 0.00
-ATOM 482 O2 MeO 161 12.760 16.820 0.490 1.00 0.00
-ATOM 483 H3 MeO 161 13.220 16.650 1.350 1.00 0.00
-ATOM 484 Me1 MeO 162 9.560 3.170 8.850 1.00 0.00
-ATOM 485 O2 MeO 162 8.440 2.970 8.100 1.00 0.00
-ATOM 486 H3 MeO 162 7.760 3.500 8.600 1.00 0.00
-ATOM 487 Me1 MeO 163 18.110 18.030 16.590 1.00 0.00
-ATOM 488 O2 MeO 163 18.850 16.890 16.470 1.00 0.00
-ATOM 489 H3 MeO 163 19.660 17.040 17.040 1.00 0.00
-ATOM 490 Me1 MeO 164 6.660 9.170 9.220 1.00 0.00
-ATOM 491 O2 MeO 164 7.950 8.760 9.160 1.00 0.00
-ATOM 492 H3 MeO 164 8.420 9.620 8.950 1.00 0.00
-ATOM 493 Me1 MeO 165 5.120 15.600 18.270 1.00 0.00
-ATOM 494 O2 MeO 165 4.620 16.520 17.400 1.00 0.00
-ATOM 495 H3 MeO 165 5.410 16.690 16.810 1.00 0.00
-ATOM 496 Me1 MeO 166 10.790 11.140 15.130 1.00 0.00
-ATOM 497 O2 MeO 166 10.100 10.560 14.110 1.00 0.00
-ATOM 498 H3 MeO 166 9.890 9.620 14.360 1.00 0.00
-ATOM 499 Me1 MeO 167 13.350 11.570 1.340 1.00 0.00
-ATOM 500 O2 MeO 167 14.120 10.820 0.510 1.00 0.00
-ATOM 501 H3 MeO 167 13.500 10.270 -0.060 1.00 0.00
-ATOM 502 Me1 MeO 168 0.460 21.870 1.880 1.00 0.00
-ATOM 503 O2 MeO 168 1.660 22.460 1.610 1.00 0.00
-ATOM 504 H3 MeO 168 2.430 22.360 2.250 1.00 0.00
-ATOM 505 Me1 MeO 169 1.680 12.800 2.260 1.00 0.00
-ATOM 506 O2 MeO 169 2.050 11.710 2.970 1.00 0.00
-ATOM 507 H3 MeO 169 1.230 11.270 3.340 1.00 0.00
-ATOM 508 Me1 MeO 170 15.600 18.390 13.530 1.00 0.00
-ATOM 509 O2 MeO 170 16.940 18.320 13.770 1.00 0.00
-ATOM 510 H3 MeO 170 17.300 17.420 13.560 1.00 0.00
-ATOM 511 Me1 MeO 171 22.750 10.210 12.080 1.00 0.00
-ATOM 512 O2 MeO 171 22.110 9.030 11.860 1.00 0.00
-ATOM 513 H3 MeO 171 22.800 8.310 11.970 1.00 0.00
-ATOM 514 Me1 MeO 172 15.470 21.470 22.580 1.00 0.00
-ATOM 515 O2 MeO 172 16.120 22.100 21.560 1.00 0.00
-ATOM 516 H3 MeO 172 16.410 22.870 22.130 1.00 0.00
-ATOM 517 Me1 MeO 173 15.310 24.350 3.860 1.00 0.00
-ATOM 518 O2 MeO 173 14.610 23.430 4.580 1.00 0.00
-ATOM 519 H3 MeO 173 14.700 22.540 4.130 1.00 0.00
-ATOM 520 Me1 MeO 174 9.600 10.880 3.970 1.00 0.00
-ATOM 521 O2 MeO 174 9.360 12.060 4.600 1.00 0.00
-ATOM 522 H3 MeO 174 9.890 12.690 4.040 1.00 0.00
-ATOM 523 Me1 MeO 175 14.470 8.590 3.260 1.00 0.00
-ATOM 524 O2 MeO 175 15.290 8.130 4.250 1.00 0.00
-ATOM 525 H3 MeO 175 16.250 8.350 4.060 1.00 0.00
-ATOM 526 Me1 MeO 176 5.070 23.960 17.240 1.00 0.00
-ATOM 527 O2 MeO 176 5.610 22.840 17.770 1.00 0.00
-ATOM 528 H3 MeO 176 4.850 22.220 17.940 1.00 0.00
-ATOM 529 Me1 MeO 177 15.800 8.630 15.330 1.00 0.00
-ATOM 530 O2 MeO 177 14.670 8.590 16.090 1.00 0.00
-ATOM 531 H3 MeO 177 13.930 8.540 15.410 1.00 0.00
-ATOM 532 Me1 MeO 178 21.740 13.710 2.430 1.00 0.00
-ATOM 533 O2 MeO 178 20.800 13.050 3.160 1.00 0.00
-ATOM 534 H3 MeO 178 21.310 12.900 4.000 1.00 0.00
-ATOM 535 Me1 MeO 179 17.310 4.650 7.050 1.00 0.00
-ATOM 536 O2 MeO 179 17.430 3.810 8.120 1.00 0.00
-ATOM 537 H3 MeO 179 16.700 4.110 8.730 1.00 0.00
-ATOM 538 Me1 MeO 180 13.400 0.340 11.410 1.00 0.00
-ATOM 539 O2 MeO 180 12.110 0.670 11.670 1.00 0.00
-ATOM 540 H3 MeO 180 12.010 0.920 12.630 1.00 0.00
-ATOM 541 Me1 MeO 181 15.390 15.370 6.730 1.00 0.00
-ATOM 542 O2 MeO 181 14.520 14.460 7.240 1.00 0.00
-ATOM 543 H3 MeO 181 13.870 14.130 6.550 1.00 0.00
-ATOM 544 Me1 MeO 182 18.850 8.310 4.660 1.00 0.00
-ATOM 545 O2 MeO 182 17.750 9.070 4.460 1.00 0.00
-ATOM 546 H3 MeO 182 18.070 9.930 4.050 1.00 0.00
-ATOM 547 Me1 MeO 183 18.300 11.570 1.850 1.00 0.00
-ATOM 548 O2 MeO 183 18.570 11.290 3.150 1.00 0.00
-ATOM 549 H3 MeO 183 19.390 11.850 3.270 1.00 0.00
-ATOM 550 Me1 MeO 184 11.570 17.090 20.070 1.00 0.00
-ATOM 551 O2 MeO 184 11.430 17.410 18.750 1.00 0.00
-ATOM 552 H3 MeO 184 10.500 17.750 18.650 1.00 0.00
-ATOM 553 Me1 MeO 185 17.270 4.210 -0.780 1.00 0.00
-ATOM 554 O2 MeO 185 16.550 4.920 0.120 1.00 0.00
-ATOM 555 H3 MeO 185 16.900 4.530 0.980 1.00 0.00
-ATOM 556 Me1 MeO 186 17.690 11.770 20.980 1.00 0.00
-ATOM 557 O2 MeO 186 18.020 10.450 21.000 1.00 0.00
-ATOM 558 H3 MeO 186 17.560 10.100 21.820 1.00 0.00
-ATOM 559 Me1 MeO 187 20.690 1.350 15.100 1.00 0.00
-ATOM 560 O2 MeO 187 20.400 1.980 13.930 1.00 0.00
-ATOM 561 H3 MeO 187 21.110 2.690 13.920 1.00 0.00
-ATOM 562 Me1 MeO 188 23.720 21.220 3.360 1.00 0.00
-ATOM 563 O2 MeO 188 23.880 22.570 3.300 1.00 0.00
-ATOM 564 H3 MeO 188 24.840 22.820 3.250 1.00 0.00
-ATOM 565 Me1 MeO 189 7.800 12.740 1.540 1.00 0.00
-ATOM 566 O2 MeO 189 6.450 12.570 1.550 1.00 0.00
-ATOM 567 H3 MeO 189 6.170 12.160 2.410 1.00 0.00
-ATOM 568 Me1 MeO 190 3.140 13.990 10.300 1.00 0.00
-ATOM 569 O2 MeO 190 2.210 14.230 11.260 1.00 0.00
-ATOM 570 H3 MeO 190 2.500 14.730 12.080 1.00 0.00
-ATOM 571 Me1 MeO 191 10.870 14.240 22.800 1.00 0.00
-ATOM 572 O2 MeO 191 10.590 15.570 22.760 1.00 0.00
-ATOM 573 H3 MeO 191 11.390 16.030 23.140 1.00 0.00
-ATOM 574 Me1 MeO 192 12.170 4.490 15.750 1.00 0.00
-ATOM 575 O2 MeO 192 12.110 3.150 15.950 1.00 0.00
-ATOM 576 H3 MeO 192 11.810 2.990 16.890 1.00 0.00
-ATOM 577 Me1 MeO 193 21.830 22.950 20.770 1.00 0.00
-ATOM 578 O2 MeO 193 22.330 21.860 20.140 1.00 0.00
-ATOM 579 H3 MeO 193 21.680 21.100 20.110 1.00 0.00
-ATOM 580 Me1 MeO 194 19.110 8.380 8.750 1.00 0.00
-ATOM 581 O2 MeO 194 20.370 8.550 9.240 1.00 0.00
-ATOM 582 H3 MeO 194 20.620 9.490 9.030 1.00 0.00
-ATOM 583 Me1 MeO 195 22.310 16.540 23.380 1.00 0.00
-ATOM 584 O2 MeO 195 21.160 17.260 23.400 1.00 0.00
-ATOM 585 H3 MeO 195 20.410 16.780 22.930 1.00 0.00
-ATOM 586 Me1 MeO 196 10.380 22.650 9.610 1.00 0.00
-ATOM 587 O2 MeO 196 10.000 22.820 10.900 1.00 0.00
-ATOM 588 H3 MeO 196 10.710 23.390 11.310 1.00 0.00
-ATOM 589 Me1 MeO 197 7.150 21.730 12.220 1.00 0.00
-ATOM 590 O2 MeO 197 7.830 22.900 12.360 1.00 0.00
-ATOM 591 H3 MeO 197 8.650 22.950 11.800 1.00 0.00
-ATOM 592 Me1 MeO 198 16.790 2.120 19.090 1.00 0.00
-ATOM 593 O2 MeO 198 17.730 1.810 20.020 1.00 0.00
-ATOM 594 H3 MeO 198 18.650 2.040 19.710 1.00 0.00
-ATOM 595 Me1 MeO 199 9.490 7.360 16.640 1.00 0.00
-ATOM 596 O2 MeO 199 9.570 7.900 15.400 1.00 0.00
-ATOM 597 H3 MeO 199 8.640 8.100 15.080 1.00 0.00
-ATOM 598 Me1 MeO 200 47.150 11.870 18.420 1.00 0.00
-ATOM 599 O2 MeO 200 46.320 10.850 18.070 1.00 0.00
-ATOM 600 H3 MeO 200 45.560 11.270 17.570 1.00 0.00
-ATOM 601 Me1 MeO 201 23.480 2.390 20.950 1.00 0.00
-ATOM 602 O2 MeO 201 22.220 2.620 21.410 1.00 0.00
-ATOM 603 H3 MeO 201 22.290 2.500 22.400 1.00 0.00
-ATOM 604 Me1 MeO 202 17.470 1.440 12.170 1.00 0.00
-ATOM 605 O2 MeO 202 17.780 1.570 13.490 1.00 0.00
-ATOM 606 H3 MeO 202 18.770 1.530 13.590 1.00 0.00
-ATOM 607 Me1 MeO 203 14.340 2.210 23.350 1.00 0.00
-ATOM 608 O2 MeO 203 14.900 1.020 23.660 1.00 0.00
-ATOM 609 H3 MeO 203 15.850 0.940 23.350 1.00 0.00
-ATOM 610 Me1 MeO 204 2.590 15.420 14.470 1.00 0.00
-ATOM 611 O2 MeO 204 3.440 15.000 13.500 1.00 0.00
-ATOM 612 H3 MeO 204 4.340 14.820 13.880 1.00 0.00
-ATOM 613 Me1 MeO 205 6.610 21.560 8.350 1.00 0.00
-ATOM 614 O2 MeO 205 6.370 22.570 7.470 1.00 0.00
-ATOM 615 H3 MeO 205 6.810 22.230 6.640 1.00 0.00
-ATOM 616 Me1 MeO 206 47.240 17.040 4.600 1.00 0.00
-ATOM 617 O2 MeO 206 45.970 17.250 4.170 1.00 0.00
-ATOM 618 H3 MeO 206 45.780 16.640 3.400 1.00 0.00
-ATOM 619 Me1 MeO 207 3.440 4.600 16.350 1.00 0.00
-ATOM 620 O2 MeO 207 3.180 3.510 15.580 1.00 0.00
-ATOM 621 H3 MeO 207 4.010 3.500 15.010 1.00 0.00
-ATOM 622 Me1 MeO 208 20.060 1.580 8.450 1.00 0.00
-ATOM 623 O2 MeO 208 19.050 1.620 7.540 1.00 0.00
-ATOM 624 H3 MeO 208 18.600 2.500 7.380 1.00 0.00
-ATOM 625 Me1 MeO 209 10.760 14.880 2.920 1.00 0.00
-ATOM 626 O2 MeO 209 11.200 13.730 3.520 1.00 0.00
-ATOM 627 H3 MeO 209 11.850 14.080 4.190 1.00 0.00
-ATOM 628 Me1 MeO 210 7.640 2.610 21.770 1.00 0.00
-ATOM 629 O2 MeO 210 6.400 2.060 21.670 1.00 0.00
-ATOM 630 H3 MeO 210 6.430 1.220 21.130 1.00 0.00
-ATOM 631 Me1 MeO 211 45.990 7.020 14.840 1.00 0.00
-ATOM 632 O2 MeO 211 45.910 6.910 13.480 1.00 0.00
-ATOM 633 H3 MeO 211 45.730 7.820 13.130 1.00 0.00
-ATOM 634 Me1 MeO 212 0.320 21.360 7.650 1.00 0.00
-ATOM 635 O2 MeO 212 0.760 20.920 8.860 1.00 0.00
-ATOM 636 H3 MeO 212 1.170 20.030 8.660 1.00 0.00
-ATOM 637 Me1 MeO 213 18.730 8.860 12.640 1.00 0.00
-ATOM 638 O2 MeO 213 19.920 8.260 12.900 1.00 0.00
-ATOM 639 H3 MeO 213 20.650 8.760 12.430 1.00 0.00
-ATOM 640 Me1 MeO 214 1.010 24.160 11.010 1.00 0.00
-ATOM 641 O2 MeO 214 0.020 23.230 10.950 1.00 0.00
-ATOM 642 H3 MeO 214 0.190 22.790 10.070 1.00 0.00
-ATOM 643 Me1 MeO 215 18.870 15.060 12.670 1.00 0.00
-ATOM 644 O2 MeO 215 17.980 16.070 12.500 1.00 0.00
-ATOM 645 H3 MeO 215 18.140 16.410 11.570 1.00 0.00
-ATOM 646 Me1 MeO 216 18.760 11.740 15.450 1.00 0.00
-ATOM 647 O2 MeO 216 19.940 11.590 16.110 1.00 0.00
-ATOM 648 H3 MeO 216 19.630 11.240 17.000 1.00 0.00
-ATOM 649 OW SOL 217 35.740 16.090 8.270 1.00 0.00
-ATOM 650 HW1 SOL 217 36.240 15.630 9.010 1.00 0.00
-ATOM 651 HW2 SOL 217 35.250 15.410 7.730 1.00 0.00
-ATOM 652 OW SOL 218 34.390 18.990 20.960 1.00 0.00
-ATOM 653 HW1 SOL 218 34.000 19.910 20.840 1.00 0.00
-ATOM 654 HW2 SOL 218 33.830 18.320 20.470 1.00 0.00
-ATOM 655 OW SOL 219 24.460 1.730 7.060 1.00 0.00
-ATOM 656 HW1 SOL 219 25.030 0.940 7.270 1.00 0.00
-ATOM 657 HW2 SOL 219 23.690 1.450 6.490 1.00 0.00
-ATOM 658 OW SOL 220 36.330 22.170 14.030 1.00 0.00
-ATOM 659 HW1 SOL 220 36.470 21.500 14.760 1.00 0.00
-ATOM 660 HW2 SOL 220 35.360 22.200 13.790 1.00 0.00
-ATOM 661 OW SOL 221 33.710 20.370 13.280 1.00 0.00
-ATOM 662 HW1 SOL 221 33.700 20.050 12.340 1.00 0.00
-ATOM 663 HW2 SOL 221 32.810 20.760 13.510 1.00 0.00
-ATOM 664 OW SOL 222 31.070 19.150 10.030 1.00 0.00
-ATOM 665 HW1 SOL 222 30.740 18.360 9.520 1.00 0.00
-ATOM 666 HW2 SOL 222 31.370 19.860 9.390 1.00 0.00
-ATOM 667 OW SOL 223 36.360 19.000 5.080 1.00 0.00
-ATOM 668 HW1 SOL 223 36.090 18.880 6.040 1.00 0.00
-ATOM 669 HW2 SOL 223 37.250 19.450 5.030 1.00 0.00
-ATOM 670 OW SOL 224 32.340 10.900 19.600 1.00 0.00
-ATOM 671 HW1 SOL 224 32.830 10.090 19.270 1.00 0.00
-ATOM 672 HW2 SOL 224 32.200 10.830 20.590 1.00 0.00
-ATOM 673 OW SOL 225 27.530 21.250 2.450 1.00 0.00
-ATOM 674 HW1 SOL 225 27.370 22.210 2.680 1.00 0.00
-ATOM 675 HW2 SOL 225 27.480 21.140 1.460 1.00 0.00
-ATOM 676 OW SOL 226 35.780 1.650 16.540 1.00 0.00
-ATOM 677 HW1 SOL 226 36.360 1.310 15.800 1.00 0.00
-ATOM 678 HW2 SOL 226 36.350 2.010 17.280 1.00 0.00
-ATOM 679 OW SOL 227 40.500 16.170 4.930 1.00 0.00
-ATOM 680 HW1 SOL 227 41.380 16.470 5.310 1.00 0.00
-ATOM 681 HW2 SOL 227 39.790 16.230 5.640 1.00 0.00
-ATOM 682 OW SOL 228 42.960 12.260 7.510 1.00 0.00
-ATOM 683 HW1 SOL 228 42.310 12.580 8.200 1.00 0.00
-ATOM 684 HW2 SOL 228 43.270 13.030 6.960 1.00 0.00
-ATOM 685 OW SOL 229 36.880 14.290 13.420 1.00 0.00
-ATOM 686 HW1 SOL 229 37.660 14.390 12.790 1.00 0.00
-ATOM 687 HW2 SOL 229 36.800 15.110 13.980 1.00 0.00
-ATOM 688 OW SOL 230 32.820 16.500 13.700 1.00 0.00
-ATOM 689 HW1 SOL 230 32.950 17.390 14.120 1.00 0.00
-ATOM 690 HW2 SOL 230 32.150 16.580 12.950 1.00 0.00
-ATOM 691 OW SOL 231 38.130 15.630 15.970 1.00 0.00
-ATOM 692 HW1 SOL 231 38.310 14.850 16.560 1.00 0.00
-ATOM 693 HW2 SOL 231 37.220 16.000 16.160 1.00 0.00
-ATOM 694 OW SOL 232 37.070 12.300 1.840 1.00 0.00
-ATOM 695 HW1 SOL 232 36.820 11.440 1.400 1.00 0.00
-ATOM 696 HW2 SOL 232 37.970 12.590 1.520 1.00 0.00
-ATOM 697 OW SOL 233 37.750 14.670 10.230 1.00 0.00
-ATOM 698 HW1 SOL 233 36.850 14.230 10.300 1.00 0.00
-ATOM 699 HW2 SOL 233 38.460 13.970 10.270 1.00 0.00
-ATOM 700 OW SOL 234 37.230 4.790 20.890 1.00 0.00
-ATOM 701 HW1 SOL 234 36.340 5.060 20.540 1.00 0.00
-ATOM 702 HW2 SOL 234 37.540 5.450 21.580 1.00 0.00
-ATOM 703 OW SOL 235 43.050 20.920 12.870 1.00 0.00
-ATOM 704 HW1 SOL 235 43.690 21.690 12.820 1.00 0.00
-ATOM 705 HW2 SOL 235 42.310 21.060 12.210 1.00 0.00
-ATOM 706 OW SOL 236 28.310 18.810 20.660 1.00 0.00
-ATOM 707 HW1 SOL 236 29.080 19.370 20.990 1.00 0.00
-ATOM 708 HW2 SOL 236 28.160 18.050 21.290 1.00 0.00
-ATOM 709 OW SOL 237 44.480 6.440 2.310 1.00 0.00
-ATOM 710 HW1 SOL 237 44.730 6.550 3.270 1.00 0.00
-ATOM 711 HW2 SOL 237 44.470 5.470 2.070 1.00 0.00
-ATOM 712 OW SOL 238 37.640 16.830 0.800 1.00 0.00
-ATOM 713 HW1 SOL 238 37.940 16.330 -0.010 1.00 0.00
-ATOM 714 HW2 SOL 238 36.640 16.840 0.840 1.00 0.00
-ATOM 715 OW SOL 239 44.920 2.820 9.950 1.00 0.00
-ATOM 716 HW1 SOL 239 45.190 2.870 10.910 1.00 0.00
-ATOM 717 HW2 SOL 239 44.760 3.740 9.590 1.00 0.00
-ATOM 718 OW SOL 240 42.310 16.850 2.240 1.00 0.00
-ATOM 719 HW1 SOL 240 42.260 17.330 3.110 1.00 0.00
-ATOM 720 HW2 SOL 240 41.430 16.430 2.040 1.00 0.00
-ATOM 721 OW SOL 241 25.750 15.860 14.830 1.00 0.00
-ATOM 722 HW1 SOL 241 24.870 15.770 14.370 1.00 0.00
-ATOM 723 HW2 SOL 241 26.460 16.030 14.160 1.00 0.00
-ATOM 724 OW SOL 242 28.950 20.630 16.040 1.00 0.00
-ATOM 725 HW1 SOL 242 28.960 20.090 16.880 1.00 0.00
-ATOM 726 HW2 SOL 242 28.650 21.570 16.250 1.00 0.00
-ATOM 727 OW SOL 243 41.460 14.710 9.200 1.00 0.00
-ATOM 728 HW1 SOL 243 40.800 14.330 9.850 1.00 0.00
-ATOM 729 HW2 SOL 243 42.310 14.940 9.680 1.00 0.00
-ATOM 730 OW SOL 244 30.930 7.770 20.790 1.00 0.00
-ATOM 731 HW1 SOL 244 30.750 8.080 21.730 1.00 0.00
-ATOM 732 HW2 SOL 244 30.270 8.200 20.170 1.00 0.00
-ATOM 733 OW SOL 245 40.350 20.060 2.410 1.00 0.00
-ATOM 734 HW1 SOL 245 41.010 19.370 2.110 1.00 0.00
-ATOM 735 HW2 SOL 245 40.570 20.940 1.980 1.00 0.00
-ATOM 736 OW SOL 246 33.160 11.150 14.440 1.00 0.00
-ATOM 737 HW1 SOL 246 33.190 12.140 14.280 1.00 0.00
-ATOM 738 HW2 SOL 246 32.220 10.870 14.630 1.00 0.00
-ATOM 739 OW SOL 247 46.490 8.890 6.930 1.00 0.00
-ATOM 740 HW1 SOL 247 47.040 9.720 7.030 1.00 0.00
-ATOM 741 HW2 SOL 247 45.540 9.100 7.170 1.00 0.00
-ATOM 742 OW SOL 248 41.360 2.940 16.530 1.00 0.00
-ATOM 743 HW1 SOL 248 41.290 2.520 15.630 1.00 0.00
-ATOM 744 HW2 SOL 248 40.460 2.980 16.960 1.00 0.00
-ATOM 745 OW SOL 249 36.940 21.820 20.580 1.00 0.00
-ATOM 746 HW1 SOL 249 37.250 20.870 20.670 1.00 0.00
-ATOM 747 HW2 SOL 249 35.940 21.840 20.530 1.00 0.00
-ATOM 748 OW SOL 250 26.070 12.510 12.210 1.00 0.00
-ATOM 749 HW1 SOL 250 25.650 11.750 11.720 1.00 0.00
-ATOM 750 HW2 SOL 250 25.380 12.970 12.770 1.00 0.00
-ATOM 751 OW SOL 251 24.320 11.760 8.370 1.00 0.00
-ATOM 752 HW1 SOL 251 25.130 11.300 8.750 1.00 0.00
-ATOM 753 HW2 SOL 251 24.370 11.760 7.370 1.00 0.00
-ATOM 754 OW SOL 252 43.570 6.900 6.950 1.00 0.00
-ATOM 755 HW1 SOL 252 44.430 6.410 6.790 1.00 0.00
-ATOM 756 HW2 SOL 252 43.670 7.500 7.740 1.00 0.00
-ATOM 757 OW SOL 253 28.400 20.040 13.380 1.00 0.00
-ATOM 758 HW1 SOL 253 27.600 20.650 13.310 1.00 0.00
-ATOM 759 HW2 SOL 253 28.850 20.190 14.260 1.00 0.00
-ATOM 760 OW SOL 254 35.590 20.720 17.600 1.00 0.00
-ATOM 761 HW1 SOL 254 36.510 21.110 17.610 1.00 0.00
-ATOM 762 HW2 SOL 254 35.530 20.010 16.900 1.00 0.00
-ATOM 763 OW SOL 255 38.800 11.090 19.350 1.00 0.00
-ATOM 764 HW1 SOL 255 39.300 10.700 18.580 1.00 0.00
-ATOM 765 HW2 SOL 255 38.250 10.380 19.780 1.00 0.00
-ATOM 766 OW SOL 256 27.870 16.970 22.570 1.00 0.00
-ATOM 767 HW1 SOL 256 28.260 16.060 22.440 1.00 0.00
-ATOM 768 HW2 SOL 256 27.080 16.920 23.180 1.00 0.00
-ATOM 769 OW SOL 257 28.050 4.860 4.660 1.00 0.00
-ATOM 770 HW1 SOL 257 27.610 5.410 5.370 1.00 0.00
-ATOM 771 HW2 SOL 257 28.240 3.950 5.000 1.00 0.00
-ATOM 772 OW SOL 258 29.550 23.740 20.930 1.00 0.00
-ATOM 773 HW1 SOL 258 29.440 22.910 21.470 1.00 0.00
-ATOM 774 HW2 SOL 258 29.870 23.510 20.010 1.00 0.00
-ATOM 775 OW SOL 259 38.280 5.660 5.500 1.00 0.00
-ATOM 776 HW1 SOL 259 38.490 4.740 5.140 1.00 0.00
-ATOM 777 HW2 SOL 259 39.080 6.250 5.390 1.00 0.00
-ATOM 778 OW SOL 260 25.400 22.270 22.640 1.00 0.00
-ATOM 779 HW1 SOL 260 25.600 21.860 21.750 1.00 0.00
-ATOM 780 HW2 SOL 260 26.050 23.020 22.810 1.00 0.00
-ATOM 781 OW SOL 261 43.560 18.420 5.110 1.00 0.00
-ATOM 782 HW1 SOL 261 43.310 17.670 5.720 1.00 0.00
-ATOM 783 HW2 SOL 261 44.550 18.490 5.050 1.00 0.00
-ATOM 784 OW SOL 262 41.060 3.870 1.940 1.00 0.00
-ATOM 785 HW1 SOL 262 40.500 4.070 1.130 1.00 0.00
-ATOM 786 HW2 SOL 262 40.460 3.690 2.720 1.00 0.00
-ATOM 787 OW SOL 263 44.360 -0.120 12.180 1.00 0.00
-ATOM 788 HW1 SOL 263 45.260 -0.350 11.800 1.00 0.00
-ATOM 789 HW2 SOL 263 44.420 0.740 12.680 1.00 0.00
-ATOM 790 OW SOL 264 39.180 9.870 14.760 1.00 0.00
-ATOM 791 HW1 SOL 264 39.120 9.470 13.840 1.00 0.00
-ATOM 792 HW2 SOL 264 38.400 10.480 14.910 1.00 0.00
-ATOM 793 OW SOL 265 29.450 8.860 4.370 1.00 0.00
-ATOM 794 HW1 SOL 265 28.990 9.630 4.830 1.00 0.00
-ATOM 795 HW2 SOL 265 28.800 8.400 3.760 1.00 0.00
-ATOM 796 OW SOL 266 33.700 7.560 21.280 1.00 0.00
-ATOM 797 HW1 SOL 266 34.140 7.860 20.440 1.00 0.00
-ATOM 798 HW2 SOL 266 32.750 7.880 21.290 1.00 0.00
-ATOM 799 OW SOL 267 27.630 10.300 13.040 1.00 0.00
-ATOM 800 HW1 SOL 267 27.130 11.160 12.890 1.00 0.00
-ATOM 801 HW2 SOL 267 26.980 9.550 13.110 1.00 0.00
-ATOM 802 OW SOL 268 31.460 21.660 14.270 1.00 0.00
-ATOM 803 HW1 SOL 268 30.660 22.140 14.630 1.00 0.00
-ATOM 804 HW2 SOL 268 32.210 21.710 14.940 1.00 0.00
-ATOM 805 OW SOL 269 27.390 18.980 18.020 1.00 0.00
-ATOM 806 HW1 SOL 269 26.940 18.100 17.920 1.00 0.00
-ATOM 807 HW2 SOL 269 27.700 19.100 18.970 1.00 0.00
-ATOM 808 OW SOL 270 45.100 0.470 8.350 1.00 0.00
-ATOM 809 HW1 SOL 270 45.110 1.240 8.990 1.00 0.00
-ATOM 810 HW2 SOL 270 44.230 -0.020 8.420 1.00 0.00
-ATOM 811 OW SOL 271 41.390 10.840 12.550 1.00 0.00
-ATOM 812 HW1 SOL 271 41.690 10.330 13.360 1.00 0.00
-ATOM 813 HW2 SOL 271 40.740 10.280 12.030 1.00 0.00
-ATOM 814 OW SOL 272 29.740 4.210 2.550 1.00 0.00
-ATOM 815 HW1 SOL 272 29.100 4.610 3.200 1.00 0.00
-ATOM 816 HW2 SOL 272 30.660 4.210 2.930 1.00 0.00
-ATOM 817 OW SOL 273 44.410 14.310 5.910 1.00 0.00
-ATOM 818 HW1 SOL 273 44.500 14.710 5.000 1.00 0.00
-ATOM 819 HW2 SOL 273 45.220 13.770 6.130 1.00 0.00
-ATOM 820 OW SOL 274 34.060 5.950 23.590 1.00 0.00
-ATOM 821 HW1 SOL 274 34.050 6.450 22.720 1.00 0.00
-ATOM 822 HW2 SOL 274 33.270 5.340 23.630 1.00 0.00
-ATOM 823 OW SOL 275 28.830 12.370 9.450 1.00 0.00
-ATOM 824 HW1 SOL 275 29.320 12.020 10.250 1.00 0.00
-ATOM 825 HW2 SOL 275 29.480 12.640 8.750 1.00 0.00
-ATOM 826 OW SOL 276 22.700 15.040 10.380 1.00 0.00
-ATOM 827 HW1 SOL 276 23.330 15.760 10.670 1.00 0.00
-ATOM 828 HW2 SOL 276 22.320 14.580 11.190 1.00 0.00
-ATOM 829 OW SOL 277 35.190 17.180 16.660 1.00 0.00
-ATOM 830 HW1 SOL 277 34.270 16.840 16.440 1.00 0.00
-ATOM 831 HW2 SOL 277 35.420 16.930 17.590 1.00 0.00
-ATOM 832 OW SOL 278 33.720 8.520 18.440 1.00 0.00
-ATOM 833 HW1 SOL 278 33.280 7.660 18.180 1.00 0.00
-ATOM 834 HW2 SOL 278 34.030 9.000 17.620 1.00 0.00
-ATOM 835 OW SOL 279 45.080 15.430 2.210 1.00 0.00
-ATOM 836 HW1 SOL 279 45.190 14.490 1.900 1.00 0.00
-ATOM 837 HW2 SOL 279 44.110 15.600 2.400 1.00 0.00
-ATOM 838 OW SOL 280 25.390 21.730 20.000 1.00 0.00
-ATOM 839 HW1 SOL 280 24.400 21.730 19.900 1.00 0.00
-ATOM 840 HW2 SOL 280 25.820 21.460 19.140 1.00 0.00
-ATOM 841 OW SOL 281 27.420 3.080 9.930 1.00 0.00
-ATOM 842 HW1 SOL 281 26.940 3.520 9.160 1.00 0.00
-ATOM 843 HW2 SOL 281 27.960 2.310 9.590 1.00 0.00
-ATOM 844 OW SOL 282 42.220 4.780 7.830 1.00 0.00
-ATOM 845 HW1 SOL 282 42.340 5.700 7.460 1.00 0.00
-ATOM 846 HW2 SOL 282 42.770 4.690 8.670 1.00 0.00
-ATOM 847 OW SOL 283 25.970 21.120 17.220 1.00 0.00
-ATOM 848 HW1 SOL 283 26.590 20.350 17.360 1.00 0.00
-ATOM 849 HW2 SOL 283 25.100 20.790 16.860 1.00 0.00
-ATOM 850 OW SOL 284 38.670 13.560 17.860 1.00 0.00
-ATOM 851 HW1 SOL 284 38.550 12.800 18.500 1.00 0.00
-ATOM 852 HW2 SOL 284 39.630 13.830 17.840 1.00 0.00
-ATOM 853 OW SOL 285 27.600 20.060 23.170 1.00 0.00
-ATOM 854 HW1 SOL 285 27.420 19.100 23.390 1.00 0.00
-ATOM 855 HW2 SOL 285 26.760 20.470 22.800 1.00 0.00
-ATOM 856 OW SOL 286 36.570 3.080 9.010 1.00 0.00
-ATOM 857 HW1 SOL 286 36.570 4.080 9.000 1.00 0.00
-ATOM 858 HW2 SOL 286 36.580 2.740 8.070 1.00 0.00
-ATOM 859 OW SOL 287 44.960 0.250 22.810 1.00 0.00
-ATOM 860 HW1 SOL 287 44.640 0.900 22.130 1.00 0.00
-ATOM 861 HW2 SOL 287 45.690 0.660 23.350 1.00 0.00
-ATOM 862 OW SOL 288 21.650 9.560 2.610 1.00 0.00
-ATOM 863 HW1 SOL 288 22.440 9.020 2.350 1.00 0.00
-ATOM 864 HW2 SOL 288 20.960 9.530 1.880 1.00 0.00
-ATOM 865 OW SOL 289 32.870 20.310 7.110 1.00 0.00
-ATOM 866 HW1 SOL 289 33.760 19.890 6.890 1.00 0.00
-ATOM 867 HW2 SOL 289 32.880 21.270 6.830 1.00 0.00
-ATOM 868 OW SOL 290 46.280 3.760 18.060 1.00 0.00
-ATOM 869 HW1 SOL 290 46.860 3.200 17.470 1.00 0.00
-ATOM 870 HW2 SOL 290 45.320 3.620 17.810 1.00 0.00
-ATOM 871 OW SOL 291 24.320 3.100 1.730 1.00 0.00
-ATOM 872 HW1 SOL 291 25.230 3.300 1.380 1.00 0.00
-ATOM 873 HW2 SOL 291 24.340 3.130 2.730 1.00 0.00
-ATOM 874 OW SOL 292 30.760 13.830 5.040 1.00 0.00
-ATOM 875 HW1 SOL 292 31.370 14.160 4.320 1.00 0.00
-ATOM 876 HW2 SOL 292 29.950 14.410 5.090 1.00 0.00
-ATOM 877 OW SOL 293 39.900 15.140 13.990 1.00 0.00
-ATOM 878 HW1 SOL 293 40.490 15.870 13.650 1.00 0.00
-ATOM 879 HW2 SOL 293 39.240 15.530 14.640 1.00 0.00
-ATOM 880 OW SOL 294 26.810 10.610 8.770 1.00 0.00
-ATOM 881 HW1 SOL 294 27.590 11.240 8.790 1.00 0.00
-ATOM 882 HW2 SOL 294 27.080 9.740 9.170 1.00 0.00
-ATOM 883 OW SOL 295 27.650 20.420 5.130 1.00 0.00
-ATOM 884 HW1 SOL 295 26.660 20.410 5.260 1.00 0.00
-ATOM 885 HW2 SOL 295 27.860 20.740 4.200 1.00 0.00
-ATOM 886 OW SOL 296 41.320 18.730 22.880 1.00 0.00
-ATOM 887 HW1 SOL 296 40.420 19.160 22.960 1.00 0.00
-ATOM 888 HW2 SOL 296 41.370 18.210 22.030 1.00 0.00
-ATOM 889 OW SOL 297 30.990 13.520 7.830 1.00 0.00
-ATOM 890 HW1 SOL 297 31.170 13.580 6.840 1.00 0.00
-ATOM 891 HW2 SOL 297 31.410 14.300 8.290 1.00 0.00
-ATOM 892 OW SOL 298 30.420 18.270 12.650 1.00 0.00
-ATOM 893 HW1 SOL 298 29.710 18.880 13.010 1.00 0.00
-ATOM 894 HW2 SOL 298 30.730 18.610 11.760 1.00 0.00
-ATOM 895 OW SOL 299 28.760 7.710 11.270 1.00 0.00
-ATOM 896 HW1 SOL 299 28.010 8.290 10.950 1.00 0.00
-ATOM 897 HW2 SOL 299 29.260 8.170 12.000 1.00 0.00
-ATOM 898 OW SOL 300 27.240 5.140 18.610 1.00 0.00
-ATOM 899 HW1 SOL 300 26.820 4.420 18.050 1.00 0.00
-ATOM 900 HW2 SOL 300 26.950 5.040 19.560 1.00 0.00
-ATOM 901 OW SOL 301 33.120 23.120 7.940 1.00 0.00
-ATOM 902 HW1 SOL 301 33.470 23.920 8.420 1.00 0.00
-ATOM 903 HW2 SOL 301 32.220 22.880 8.300 1.00 0.00
-ATOM 904 OW SOL 302 34.380 5.260 20.030 1.00 0.00
-ATOM 905 HW1 SOL 302 34.140 5.850 20.800 1.00 0.00
-ATOM 906 HW2 SOL 302 33.730 5.410 19.280 1.00 0.00
-ATOM 907 OW SOL 303 27.270 23.430 8.250 1.00 0.00
-ATOM 908 HW1 SOL 303 27.120 22.590 8.760 1.00 0.00
-ATOM 909 HW2 SOL 303 28.050 23.930 8.640 1.00 0.00
-ATOM 910 OW SOL 304 38.580 4.190 0.370 1.00 0.00
-ATOM 911 HW1 SOL 304 38.010 3.990 -0.440 1.00 0.00
-ATOM 912 HW2 SOL 304 37.990 4.290 1.170 1.00 0.00
-ATOM 913 OW SOL 305 44.630 12.560 1.580 1.00 0.00
-ATOM 914 HW1 SOL 305 43.820 12.540 1.000 1.00 0.00
-ATOM 915 HW2 SOL 305 45.210 11.780 1.380 1.00 0.00
-ATOM 916 OW SOL 306 26.780 4.460 21.280 1.00 0.00
-ATOM 917 HW1 SOL 306 26.510 4.680 22.220 1.00 0.00
-ATOM 918 HW2 SOL 306 27.490 3.760 21.300 1.00 0.00
-ATOM 919 OW SOL 307 43.920 11.350 17.260 1.00 0.00
-ATOM 920 HW1 SOL 307 43.890 11.720 16.330 1.00 0.00
-ATOM 921 HW2 SOL 307 43.010 11.410 17.670 1.00 0.00
-ATOM 922 OW SOL 308 37.880 0.560 15.140 1.00 0.00
-ATOM 923 HW1 SOL 308 38.650 0.770 14.540 1.00 0.00
-ATOM 924 HW2 SOL 308 37.280 -0.100 14.700 1.00 0.00
-ATOM 925 OW SOL 309 36.920 11.890 9.610 1.00 0.00
-ATOM 926 HW1 SOL 309 37.720 11.350 9.360 1.00 0.00
-ATOM 927 HW2 SOL 309 36.280 11.930 8.840 1.00 0.00
-ATOM 928 OW SOL 310 36.340 7.420 12.000 1.00 0.00
-ATOM 929 HW1 SOL 310 35.930 8.320 12.090 1.00 0.00
-ATOM 930 HW2 SOL 310 36.990 7.270 12.750 1.00 0.00
-ATOM 931 OW SOL 311 38.090 21.970 16.810 1.00 0.00
-ATOM 932 HW1 SOL 311 38.780 21.760 16.120 1.00 0.00
-ATOM 933 HW2 SOL 311 37.940 22.960 16.850 1.00 0.00
-ATOM 934 OW SOL 312 30.050 20.850 21.890 1.00 0.00
-ATOM 935 HW1 SOL 312 30.930 20.670 22.310 1.00 0.00
-ATOM 936 HW2 SOL 312 29.320 20.540 22.500 1.00 0.00
-ATOM 937 OW SOL 313 33.440 7.330 2.690 1.00 0.00
-ATOM 938 HW1 SOL 313 33.660 6.670 1.980 1.00 0.00
-ATOM 939 HW2 SOL 313 34.280 7.750 3.030 1.00 0.00
-ATOM 940 OW SOL 314 43.980 9.720 7.600 1.00 0.00
-ATOM 941 HW1 SOL 314 43.730 10.670 7.450 1.00 0.00
-ATOM 942 HW2 SOL 314 43.230 9.130 7.300 1.00 0.00
-ATOM 943 OW SOL 315 43.350 15.450 18.170 1.00 0.00
-ATOM 944 HW1 SOL 315 43.850 15.150 18.980 1.00 0.00
-ATOM 945 HW2 SOL 315 43.980 15.870 17.520 1.00 0.00
-ATOM 946 OW SOL 316 42.510 8.560 18.400 1.00 0.00
-ATOM 947 HW1 SOL 316 43.390 9.030 18.360 1.00 0.00
-ATOM 948 HW2 SOL 316 42.660 7.570 18.490 1.00 0.00
-ATOM 949 OW SOL 317 33.640 3.350 15.210 1.00 0.00
-ATOM 950 HW1 SOL 317 33.950 3.680 14.320 1.00 0.00
-ATOM 951 HW2 SOL 317 34.430 3.010 15.730 1.00 0.00
-ATOM 952 OW SOL 318 0.230 18.500 15.640 1.00 0.00
-ATOM 953 HW1 SOL 318 -0.620 18.020 15.880 1.00 0.00
-ATOM 954 HW2 SOL 318 1.010 17.920 15.880 1.00 0.00
-ATOM 955 OW SOL 319 33.370 13.870 13.930 1.00 0.00
-ATOM 956 HW1 SOL 319 34.290 13.920 13.520 1.00 0.00
-ATOM 957 HW2 SOL 319 32.960 14.780 13.930 1.00 0.00
-ATOM 958 OW SOL 320 45.500 1.790 2.270 1.00 0.00
-ATOM 959 HW1 SOL 320 45.020 0.930 2.430 1.00 0.00
-ATOM 960 HW2 SOL 320 46.480 1.620 2.250 1.00 0.00
-ATOM 961 OW SOL 321 39.970 15.540 2.380 1.00 0.00
-ATOM 962 HW1 SOL 321 39.280 16.200 2.080 1.00 0.00
-ATOM 963 HW2 SOL 321 40.060 15.570 3.370 1.00 0.00
-ATOM 964 OW SOL 322 45.690 5.380 -0.020 1.00 0.00
-ATOM 965 HW1 SOL 322 45.100 4.630 -0.320 1.00 0.00
-ATOM 966 HW2 SOL 322 45.220 5.930 0.660 1.00 0.00
-ATOM 967 OW SOL 323 29.230 8.430 18.510 1.00 0.00
-ATOM 968 HW1 SOL 323 29.210 7.560 18.020 1.00 0.00
-ATOM 969 HW2 SOL 323 29.600 9.140 17.920 1.00 0.00
-ATOM 970 OW SOL 324 32.690 5.980 17.780 1.00 0.00
-ATOM 971 HW1 SOL 324 31.710 6.140 17.830 1.00 0.00
-ATOM 972 HW2 SOL 324 32.880 5.170 17.220 1.00 0.00
-ATOM 973 OW SOL 325 38.300 19.500 0.080 1.00 0.00
-ATOM 974 HW1 SOL 325 37.890 18.630 -0.190 1.00 0.00
-ATOM 975 HW2 SOL 325 38.140 19.660 1.050 1.00 0.00
-ATOM 976 OW SOL 326 31.040 2.490 14.740 1.00 0.00
-ATOM 977 HW1 SOL 326 30.640 2.030 15.540 1.00 0.00
-ATOM 978 HW2 SOL 326 32.000 2.710 14.930 1.00 0.00
-ATOM 979 OW SOL 327 44.900 17.180 10.590 1.00 0.00
-ATOM 980 HW1 SOL 327 45.060 17.970 10.000 1.00 0.00
-ATOM 981 HW2 SOL 327 44.240 17.430 11.300 1.00 0.00
-ATOM 982 OW SOL 328 27.290 2.810 14.030 1.00 0.00
-ATOM 983 HW1 SOL 328 27.860 2.390 13.320 1.00 0.00
-ATOM 984 HW2 SOL 328 27.150 3.780 13.810 1.00 0.00
-ATOM 985 OW SOL 329 31.020 8.400 -0.080 1.00 0.00
-ATOM 986 HW1 SOL 329 31.280 7.480 0.190 1.00 0.00
-ATOM 987 HW2 SOL 329 31.150 9.030 0.690 1.00 0.00
-ATOM 988 OW SOL 330 41.570 -0.140 11.130 1.00 0.00
-ATOM 989 HW1 SOL 330 41.570 0.320 10.240 1.00 0.00
-ATOM 990 HW2 SOL 330 42.440 0.020 11.590 1.00 0.00
-ATOM 991 OW SOL 331 27.210 2.060 5.880 1.00 0.00
-ATOM 992 HW1 SOL 331 26.270 2.350 6.070 1.00 0.00
-ATOM 993 HW2 SOL 331 27.570 1.580 6.680 1.00 0.00
-ATOM 994 OW SOL 332 29.540 0.730 9.660 1.00 0.00
-ATOM 995 HW1 SOL 332 29.760 0.970 10.610 1.00 0.00
-ATOM 996 HW2 SOL 332 30.330 0.300 9.230 1.00 0.00
-ATOM 997 OW SOL 333 35.600 19.010 7.840 1.00 0.00
-ATOM 998 HW1 SOL 333 36.000 19.380 8.670 1.00 0.00
-ATOM 999 HW2 SOL 333 35.570 18.020 7.890 1.00 0.00
-ATOM 1000 OW SOL 334 35.700 16.650 21.890 1.00 0.00
-ATOM 1001 HW1 SOL 334 35.470 16.680 22.860 1.00 0.00
-ATOM 1002 HW2 SOL 334 35.490 17.520 21.460 1.00 0.00
-ATOM 1003 OW SOL 335 46.310 18.720 1.050 1.00 0.00
-ATOM 1004 HW1 SOL 335 45.460 19.020 0.630 1.00 0.00
-ATOM 1005 HW2 SOL 335 46.230 18.760 2.040 1.00 0.00
-ATOM 1006 OW SOL 336 29.620 2.180 12.370 1.00 0.00
-ATOM 1007 HW1 SOL 336 30.160 2.140 13.210 1.00 0.00
-ATOM 1008 HW2 SOL 336 29.810 3.040 11.900 1.00 0.00
-ATOM 1009 OW SOL 337 26.740 11.220 17.560 1.00 0.00
-ATOM 1010 HW1 SOL 337 27.610 10.880 17.190 1.00 0.00
-ATOM 1011 HW2 SOL 337 26.390 11.950 16.970 1.00 0.00
-ATOM 1012 OW SOL 338 46.230 5.210 11.210 1.00 0.00
-ATOM 1013 HW1 SOL 338 46.290 5.960 11.870 1.00 0.00
-ATOM 1014 HW2 SOL 338 47.130 4.770 11.130 1.00 0.00
-ATOM 1015 OW SOL 339 23.760 10.560 20.180 1.00 0.00
-ATOM 1016 HW1 SOL 339 24.580 10.050 19.930 1.00 0.00
-ATOM 1017 HW2 SOL 339 23.020 9.910 20.390 1.00 0.00
-ATOM 1018 OW SOL 340 43.890 18.430 13.760 1.00 0.00
-ATOM 1019 HW1 SOL 340 44.890 18.460 13.790 1.00 0.00
-ATOM 1020 HW2 SOL 340 43.530 19.350 13.580 1.00 0.00
-ATOM 1021 OW SOL 341 41.200 5.650 12.150 1.00 0.00
-ATOM 1022 HW1 SOL 341 40.510 5.010 11.800 1.00 0.00
-ATOM 1023 HW2 SOL 341 41.370 5.440 13.110 1.00 0.00
-ATOM 1024 OW SOL 342 43.640 5.820 9.990 1.00 0.00
-ATOM 1025 HW1 SOL 342 43.060 6.190 10.720 1.00 0.00
-ATOM 1026 HW2 SOL 342 44.590 5.810 10.300 1.00 0.00
-ATOM 1027 OW SOL 343 44.900 14.390 20.270 1.00 0.00
-ATOM 1028 HW1 SOL 343 44.610 13.440 20.330 1.00 0.00
-ATOM 1029 HW2 SOL 343 45.740 14.520 20.800 1.00 0.00
-ATOM 1030 OW SOL 344 44.930 16.930 15.990 1.00 0.00
-ATOM 1031 HW1 SOL 344 44.980 15.990 15.670 1.00 0.00
-ATOM 1032 HW2 SOL 344 44.150 17.390 15.570 1.00 0.00
-ATOM 1033 OW SOL 345 41.510 22.700 2.610 1.00 0.00
-ATOM 1034 HW1 SOL 345 41.970 22.690 1.720 1.00 0.00
-ATOM 1035 HW2 SOL 345 40.910 23.490 2.670 1.00 0.00
-ATOM 1036 OW SOL 346 26.410 13.830 8.810 1.00 0.00
-ATOM 1037 HW1 SOL 346 27.290 13.430 9.060 1.00 0.00
-ATOM 1038 HW2 SOL 346 25.710 13.120 8.770 1.00 0.00
-ATOM 1039 OW SOL 347 25.650 4.200 7.960 1.00 0.00
-ATOM 1040 HW1 SOL 347 25.140 4.980 7.610 1.00 0.00
-ATOM 1041 HW2 SOL 347 25.070 3.390 7.940 1.00 0.00
-ATOM 1042 OW SOL 348 32.220 17.680 5.670 1.00 0.00
-ATOM 1043 HW1 SOL 348 32.570 18.470 6.180 1.00 0.00
-ATOM 1044 HW2 SOL 348 31.280 17.860 5.380 1.00 0.00
-ATOM 1045 OW SOL 349 26.920 16.310 7.360 1.00 0.00
-ATOM 1046 HW1 SOL 349 26.530 16.950 8.020 1.00 0.00
-ATOM 1047 HW2 SOL 349 26.980 15.400 7.760 1.00 0.00
-ATOM 1048 OW SOL 350 42.580 22.580 7.710 1.00 0.00
-ATOM 1049 HW1 SOL 350 42.270 22.120 6.880 1.00 0.00
-ATOM 1050 HW2 SOL 350 42.310 23.550 7.670 1.00 0.00
-ATOM 1051 OW SOL 351 35.810 4.360 6.430 1.00 0.00
-ATOM 1052 HW1 SOL 351 35.060 4.990 6.220 1.00 0.00
-ATOM 1053 HW2 SOL 351 36.680 4.840 6.340 1.00 0.00
-ATOM 1054 OW SOL 352 36.120 5.670 9.910 1.00 0.00
-ATOM 1055 HW1 SOL 352 35.210 5.280 10.020 1.00 0.00
-ATOM 1056 HW2 SOL 352 36.330 6.270 10.680 1.00 0.00
-ATOM 1057 OW SOL 353 27.760 2.820 0.970 1.00 0.00
-ATOM 1058 HW1 SOL 353 28.150 2.790 0.050 1.00 0.00
-ATOM 1059 HW2 SOL 353 28.490 2.970 1.630 1.00 0.00
-ATOM 1060 OW SOL 354 39.550 23.110 12.850 1.00 0.00
-ATOM 1061 HW1 SOL 354 38.750 22.580 12.590 1.00 0.00
-ATOM 1062 HW2 SOL 354 40.200 23.140 12.090 1.00 0.00
-ATOM 1063 OW SOL 355 28.190 9.270 16.050 1.00 0.00
-ATOM 1064 HW1 SOL 355 27.240 8.970 16.080 1.00 0.00
-ATOM 1065 HW2 SOL 355 28.470 9.390 15.090 1.00 0.00
-ATOM 1066 OW SOL 356 34.910 13.420 7.070 1.00 0.00
-ATOM 1067 HW1 SOL 356 35.340 13.140 6.210 1.00 0.00
-ATOM 1068 HW2 SOL 356 34.090 12.880 7.220 1.00 0.00
-ATOM 1069 OW SOL 357 45.230 19.370 9.320 1.00 0.00
-ATOM 1070 HW1 SOL 357 44.470 19.980 9.510 1.00 0.00
-ATOM 1071 HW2 SOL 357 46.010 19.900 8.970 1.00 0.00
-ATOM 1072 OW SOL 358 24.150 7.450 19.150 1.00 0.00
-ATOM 1073 HW1 SOL 358 24.550 6.540 19.100 1.00 0.00
-ATOM 1074 HW2 SOL 358 24.880 8.140 19.220 1.00 0.00
-ATOM 1075 OW SOL 359 42.580 20.780 9.950 1.00 0.00
-ATOM 1076 HW1 SOL 359 42.810 21.380 9.180 1.00 0.00
-ATOM 1077 HW2 SOL 359 41.600 20.810 10.120 1.00 0.00
-ATOM 1078 OW SOL 360 39.080 2.910 4.080 1.00 0.00
-ATOM 1079 HW1 SOL 360 38.110 2.670 3.990 1.00 0.00
-ATOM 1080 HW2 SOL 360 39.430 2.540 4.940 1.00 0.00
-ATOM 1081 OW SOL 361 35.990 12.430 4.840 1.00 0.00
-ATOM 1082 HW1 SOL 361 35.190 12.000 4.420 1.00 0.00
-ATOM 1083 HW2 SOL 361 36.700 12.570 4.150 1.00 0.00
-ATOM 1084 OW SOL 362 28.030 16.130 4.920 1.00 0.00
-ATOM 1085 HW1 SOL 362 27.350 16.170 4.180 1.00 0.00
-ATOM 1086 HW2 SOL 362 27.560 16.130 5.800 1.00 0.00
-ATOM 1087 OW SOL 363 35.090 23.660 6.080 1.00 0.00
-ATOM 1088 HW1 SOL 363 35.920 23.110 6.130 1.00 0.00
-ATOM 1089 HW2 SOL 363 34.310 23.120 6.400 1.00 0.00
-ATOM 1090 OW SOL 364 29.360 18.330 5.770 1.00 0.00
-ATOM 1091 HW1 SOL 364 28.850 17.470 5.700 1.00 0.00
-ATOM 1092 HW2 SOL 364 28.790 19.090 5.470 1.00 0.00
-ATOM 1093 OW SOL 365 34.050 21.360 19.730 1.00 0.00
-ATOM 1094 HW1 SOL 365 33.650 22.210 19.400 1.00 0.00
-ATOM 1095 HW2 SOL 365 34.640 20.970 19.020 1.00 0.00
-ATOM 1096 OW SOL 366 33.330 23.060 15.990 1.00 0.00
-ATOM 1097 HW1 SOL 366 34.120 22.470 16.160 1.00 0.00
-ATOM 1098 HW2 SOL 366 33.450 23.930 16.450 1.00 0.00
-ATOM 1099 OW SOL 367 30.960 4.600 20.560 1.00 0.00
-ATOM 1100 HW1 SOL 367 30.660 4.330 19.650 1.00 0.00
-ATOM 1101 HW2 SOL 367 30.990 5.600 20.620 1.00 0.00
-ATOM 1102 OW SOL 368 33.930 12.830 19.170 1.00 0.00
-ATOM 1103 HW1 SOL 368 34.640 12.150 18.980 1.00 0.00
-ATOM 1104 HW2 SOL 368 33.040 12.370 19.230 1.00 0.00
-ATOM 1105 OW SOL 369 35.970 19.330 14.850 1.00 0.00
-ATOM 1106 HW1 SOL 369 35.880 18.480 15.370 1.00 0.00
-ATOM 1107 HW2 SOL 369 35.060 19.710 14.670 1.00 0.00
-ATOM 1108 OW SOL 370 38.130 7.270 13.990 1.00 0.00
-ATOM 1109 HW1 SOL 370 37.850 6.350 14.270 1.00 0.00
-ATOM 1110 HW2 SOL 370 38.770 7.640 14.650 1.00 0.00
-ATOM 1111 OW SOL 371 29.700 4.830 15.250 1.00 0.00
-ATOM 1112 HW1 SOL 371 29.240 5.090 14.400 1.00 0.00
-ATOM 1113 HW2 SOL 371 30.060 3.900 15.170 1.00 0.00
-ATOM 1114 OW SOL 372 30.500 17.150 8.090 1.00 0.00
-ATOM 1115 HW1 SOL 372 30.100 17.690 7.350 1.00 0.00
-ATOM 1116 HW2 SOL 372 31.190 16.530 7.730 1.00 0.00
-ATOM 1117 OW SOL 373 39.070 20.020 10.050 1.00 0.00
-ATOM 1118 HW1 SOL 373 38.550 19.250 9.690 1.00 0.00
-ATOM 1119 HW2 SOL 373 39.320 19.830 11.000 1.00 0.00
-ATOM 1120 OW SOL 374 26.700 3.210 17.020 1.00 0.00
-ATOM 1121 HW1 SOL 374 26.830 2.330 17.470 1.00 0.00
-ATOM 1122 HW2 SOL 374 27.240 3.230 16.170 1.00 0.00
-ATOM 1123 OW SOL 375 38.600 2.680 16.550 1.00 0.00
-ATOM 1124 HW1 SOL 375 38.070 2.890 17.370 1.00 0.00
-ATOM 1125 HW2 SOL 375 38.280 1.820 16.150 1.00 0.00
-ATOM 1126 OW SOL 376 31.170 5.680 23.600 1.00 0.00
-ATOM 1127 HW1 SOL 376 31.220 5.450 22.630 1.00 0.00
-ATOM 1128 HW2 SOL 376 30.360 5.250 24.010 1.00 0.00
-ATOM 1129 OW SOL 377 35.120 16.090 1.500 1.00 0.00
-ATOM 1130 HW1 SOL 377 34.870 16.120 2.460 1.00 0.00
-ATOM 1131 HW2 SOL 377 35.410 15.170 1.250 1.00 0.00
-ATOM 1132 OW SOL 378 33.900 1.420 10.380 1.00 0.00
-ATOM 1133 HW1 SOL 378 34.540 2.180 10.260 1.00 0.00
-ATOM 1134 HW2 SOL 378 34.050 0.990 11.270 1.00 0.00
-ATOM 1135 OW SOL 379 41.420 13.730 17.620 1.00 0.00
-ATOM 1136 HW1 SOL 379 42.010 13.210 17.000 1.00 0.00
-ATOM 1137 HW2 SOL 379 41.900 14.540 17.940 1.00 0.00
-ATOM 1138 OW SOL 380 28.140 5.320 12.350 1.00 0.00
-ATOM 1139 HW1 SOL 380 27.610 4.890 11.610 1.00 0.00
-ATOM 1140 HW2 SOL 380 28.490 6.210 12.040 1.00 0.00
-ATOM 1141 OW SOL 381 26.350 16.630 17.520 1.00 0.00
-ATOM 1142 HW1 SOL 381 26.100 16.380 16.580 1.00 0.00
-ATOM 1143 HW2 SOL 381 26.170 15.860 18.130 1.00 0.00
-ATOM 1144 OW SOL 382 37.470 12.130 15.140 1.00 0.00
-ATOM 1145 HW1 SOL 382 37.890 12.780 15.770 1.00 0.00
-ATOM 1146 HW2 SOL 382 37.070 12.630 14.370 1.00 0.00
-ATOM 1147 OW SOL 383 39.360 14.600 23.120 1.00 0.00
-ATOM 1148 HW1 SOL 383 40.030 14.130 22.540 1.00 0.00
-ATOM 1149 HW2 SOL 383 39.750 14.740 24.020 1.00 0.00
-ATOM 1150 OW SOL 384 26.130 0.300 3.060 1.00 0.00
-ATOM 1151 HW1 SOL 384 26.510 0.710 3.890 1.00 0.00
-ATOM 1152 HW2 SOL 384 25.990 1.000 2.370 1.00 0.00
-ATOM 1153 OW SOL 385 25.720 17.600 0.380 1.00 0.00
-ATOM 1154 HW1 SOL 385 25.210 18.450 0.220 1.00 0.00
-ATOM 1155 HW2 SOL 385 25.320 17.110 1.160 1.00 0.00
-ATOM 1156 OW SOL 386 39.540 19.800 12.750 1.00 0.00
-ATOM 1157 HW1 SOL 386 40.090 20.480 13.230 1.00 0.00
-ATOM 1158 HW2 SOL 386 38.600 19.830 13.100 1.00 0.00
-ATOM 1159 OW SOL 387 42.160 11.960 15.030 1.00 0.00
-ATOM 1160 HW1 SOL 387 41.320 11.750 15.540 1.00 0.00
-ATOM 1161 HW2 SOL 387 41.950 12.020 14.060 1.00 0.00
-ATOM 1162 OW SOL 388 43.540 22.070 0.780 1.00 0.00
-ATOM 1163 HW1 SOL 388 44.010 22.720 0.180 1.00 0.00
-ATOM 1164 HW2 SOL 388 43.950 21.170 0.670 1.00 0.00
-ATOM 1165 OW SOL 389 41.240 21.510 5.260 1.00 0.00
-ATOM 1166 HW1 SOL 389 41.080 20.540 5.100 1.00 0.00
-ATOM 1167 HW2 SOL 389 41.220 22.000 4.390 1.00 0.00
-ATOM 1168 OW SOL 390 32.860 14.500 3.230 1.00 0.00
-ATOM 1169 HW1 SOL 390 32.460 15.130 2.570 1.00 0.00
-ATOM 1170 HW2 SOL 390 33.650 14.930 3.660 1.00 0.00
-ATOM 1171 OW SOL 391 36.150 8.200 4.050 1.00 0.00
-ATOM 1172 HW1 SOL 391 36.510 9.120 4.130 1.00 0.00
-ATOM 1173 HW2 SOL 391 36.600 7.600 4.710 1.00 0.00
-ATOM 1174 OW SOL 392 27.090 23.130 15.810 1.00 0.00
-ATOM 1175 HW1 SOL 392 26.850 22.980 14.850 1.00 0.00
-ATOM 1176 HW2 SOL 392 26.540 22.540 16.390 1.00 0.00
-ATOM 1177 OW SOL 393 35.350 6.830 16.490 1.00 0.00
-ATOM 1178 HW1 SOL 393 34.770 6.870 17.300 1.00 0.00
-ATOM 1179 HW2 SOL 393 35.310 7.700 16.000 1.00 0.00
-ATOM 1180 OW SOL 394 43.070 11.720 4.170 1.00 0.00
-ATOM 1181 HW1 SOL 394 42.640 12.510 4.600 1.00 0.00
-ATOM 1182 HW2 SOL 394 43.170 11.890 3.190 1.00 0.00
-ATOM 1183 OW SOL 395 36.290 2.140 4.250 1.00 0.00
-ATOM 1184 HW1 SOL 395 36.130 1.160 4.410 1.00 0.00
-ATOM 1185 HW2 SOL 395 35.660 2.670 4.820 1.00 0.00
-ATOM 1186 OW SOL 396 39.430 3.940 13.270 1.00 0.00
-ATOM 1187 HW1 SOL 396 39.000 4.010 14.170 1.00 0.00
-ATOM 1188 HW2 SOL 396 38.750 3.660 12.590 1.00 0.00
-ATOM 1189 OW SOL 397 42.570 16.540 6.530 1.00 0.00
-ATOM 1190 HW1 SOL 397 43.200 15.780 6.380 1.00 0.00
-ATOM 1191 HW2 SOL 397 41.930 16.310 7.260 1.00 0.00
-ATOM 1192 OW SOL 398 40.010 6.850 2.340 1.00 0.00
-ATOM 1193 HW1 SOL 398 40.340 5.920 2.480 1.00 0.00
-ATOM 1194 HW2 SOL 398 40.770 7.450 2.130 1.00 0.00
-ATOM 1195 OW SOL 399 42.460 8.380 2.330 1.00 0.00
-ATOM 1196 HW1 SOL 399 43.170 7.680 2.210 1.00 0.00
-ATOM 1197 HW2 SOL 399 42.670 8.920 3.140 1.00 0.00
-ATOM 1198 OW SOL 400 34.630 15.290 19.360 1.00 0.00
-ATOM 1199 HW1 SOL 400 34.640 15.380 20.350 1.00 0.00
-ATOM 1200 HW2 SOL 400 34.410 14.350 19.110 1.00 0.00
-ATOM 1201 OW SOL 401 43.830 3.800 2.350 1.00 0.00
-ATOM 1202 HW1 SOL 401 44.230 2.890 2.380 1.00 0.00
-ATOM 1203 HW2 SOL 401 42.860 3.730 2.110 1.00 0.00
-ATOM 1204 OW SOL 402 40.690 13.190 21.130 1.00 0.00
-ATOM 1205 HW1 SOL 402 40.460 12.530 20.420 1.00 0.00
-ATOM 1206 HW2 SOL 402 40.680 14.110 20.740 1.00 0.00
-ATOM 1207 OW SOL 403 43.840 2.350 13.560 1.00 0.00
-ATOM 1208 HW1 SOL 403 42.860 2.180 13.460 1.00 0.00
-ATOM 1209 HW2 SOL 403 44.000 3.000 14.300 1.00 0.00
-ATOM 1210 OW SOL 404 44.540 19.530 3.010 1.00 0.00
-ATOM 1211 HW1 SOL 404 43.910 20.010 2.400 1.00 0.00
-ATOM 1212 HW2 SOL 404 44.020 19.020 3.690 1.00 0.00
-ATOM 1213 OW SOL 405 31.280 9.390 2.460 1.00 0.00
-ATOM 1214 HW1 SOL 405 30.490 9.140 3.020 1.00 0.00
-ATOM 1215 HW2 SOL 405 32.070 8.860 2.740 1.00 0.00
-ATOM 1216 OW SOL 406 25.180 15.830 11.780 1.00 0.00
-ATOM 1217 HW1 SOL 406 26.120 16.110 11.930 1.00 0.00
-ATOM 1218 HW2 SOL 406 25.170 15.010 11.200 1.00 0.00
-ATOM 1219 OW SOL 407 33.670 11.320 3.570 1.00 0.00
-ATOM 1220 HW1 SOL 407 33.040 10.590 3.280 1.00 0.00
-ATOM 1221 HW2 SOL 407 33.230 12.200 3.420 1.00 0.00
-ATOM 1222 OW SOL 408 36.650 5.250 14.590 1.00 0.00
-ATOM 1223 HW1 SOL 408 36.380 5.720 13.750 1.00 0.00
-ATOM 1224 HW2 SOL 408 36.200 5.670 15.370 1.00 0.00
-ATOM 1225 OW SOL 409 0.630 1.420 20.370 1.00 0.00
-ATOM 1226 HW1 SOL 409 0.540 2.030 19.590 1.00 0.00
-ATOM 1227 HW2 SOL 409 0.670 1.960 21.210 1.00 0.00
-ATOM 1228 OW SOL 410 39.910 8.350 12.350 1.00 0.00
-ATOM 1229 HW1 SOL 410 39.070 7.940 12.690 1.00 0.00
-ATOM 1230 HW2 SOL 410 40.560 7.620 12.110 1.00 0.00
-ATOM 1231 OW SOL 411 43.820 19.290 0.350 1.00 0.00
-ATOM 1232 HW1 SOL 411 43.010 19.010 -0.160 1.00 0.00
-ATOM 1233 HW2 SOL 411 44.000 18.630 1.080 1.00 0.00
-ATOM 1234 OW SOL 412 37.330 2.860 11.720 1.00 0.00
-ATOM 1235 HW1 SOL 412 37.180 3.210 10.790 1.00 0.00
-ATOM 1236 HW2 SOL 412 37.200 1.870 11.730 1.00 0.00
-ATOM 1237 OW SOL 413 30.050 21.740 7.810 1.00 0.00
-ATOM 1238 HW1 SOL 413 29.300 22.310 7.490 1.00 0.00
-ATOM 1239 HW2 SOL 413 30.350 21.140 7.070 1.00 0.00
-ATOM 1240 OW SOL 414 37.230 2.760 18.940 1.00 0.00
-ATOM 1241 HW1 SOL 414 37.130 3.630 19.430 1.00 0.00
-ATOM 1242 HW2 SOL 414 37.440 2.030 19.590 1.00 0.00
-ATOM 1243 OW SOL 415 35.220 9.620 16.010 1.00 0.00
-ATOM 1244 HW1 SOL 415 36.170 9.910 16.140 1.00 0.00
-ATOM 1245 HW2 SOL 415 34.750 10.270 15.410 1.00 0.00
-ATOM 1246 OW SOL 416 26.070 9.240 19.180 1.00 0.00
-ATOM 1247 HW1 SOL 416 27.010 8.980 19.360 1.00 0.00
-ATOM 1248 HW2 SOL 416 26.050 10.000 18.530 1.00 0.00
-ATOM 1249 OW SOL 417 45.130 3.680 20.630 1.00 0.00
-ATOM 1250 HW1 SOL 417 45.010 4.610 20.980 1.00 0.00
-ATOM 1251 HW2 SOL 417 45.400 3.720 19.670 1.00 0.00
-ATOM 1252 OW SOL 418 41.030 2.010 13.820 1.00 0.00
-ATOM 1253 HW1 SOL 418 40.850 1.140 13.340 1.00 0.00
-ATOM 1254 HW2 SOL 418 40.400 2.710 13.490 1.00 0.00
-ATOM 1255 OW SOL 419 37.580 1.030 20.960 1.00 0.00
-ATOM 1256 HW1 SOL 419 37.430 0.050 20.820 1.00 0.00
-ATOM 1257 HW2 SOL 419 38.220 1.170 21.710 1.00 0.00
-ATOM 1258 OW SOL 420 27.760 16.930 11.880 1.00 0.00
-ATOM 1259 HW1 SOL 420 28.150 16.650 11.000 1.00 0.00
-ATOM 1260 HW2 SOL 420 28.370 17.600 12.310 1.00 0.00
-ATOM 1261 OW SOL 421 28.390 19.710 10.810 1.00 0.00
-ATOM 1262 HW1 SOL 421 29.370 19.770 10.620 1.00 0.00
-ATOM 1263 HW2 SOL 421 28.240 19.810 11.800 1.00 0.00
-ATOM 1264 OW SOL 422 24.190 19.940 23.500 1.00 0.00
-ATOM 1265 HW1 SOL 422 24.540 20.850 23.270 1.00 0.00
-ATOM 1266 HW2 SOL 422 23.260 19.830 23.150 1.00 0.00
-ATOM 1267 OW SOL 423 29.770 5.390 17.810 1.00 0.00
-ATOM 1268 HW1 SOL 423 29.740 5.150 16.840 1.00 0.00
-ATOM 1269 HW2 SOL 423 28.850 5.300 18.190 1.00 0.00
-ATOM 1270 OW SOL 424 42.130 1.890 7.820 1.00 0.00
-ATOM 1271 HW1 SOL 424 41.580 2.690 7.590 1.00 0.00
-ATOM 1272 HW2 SOL 424 43.050 1.990 7.450 1.00 0.00
-ATOM 1273 OW SOL 425 34.370 16.740 4.050 1.00 0.00
-ATOM 1274 HW1 SOL 425 33.530 16.960 4.560 1.00 0.00
-ATOM 1275 HW2 SOL 425 35.100 17.370 4.310 1.00 0.00
-ATOM 1276 OW SOL 426 29.170 2.990 21.810 1.00 0.00
-ATOM 1277 HW1 SOL 426 29.330 2.120 21.350 1.00 0.00
-ATOM 1278 HW2 SOL 426 29.870 3.650 21.510 1.00 0.00
-ATOM 1279 OW SOL 427 26.210 8.240 14.340 1.00 0.00
-ATOM 1280 HW1 SOL 427 26.520 7.290 14.300 1.00 0.00
-ATOM 1281 HW2 SOL 427 25.260 8.270 14.630 1.00 0.00
-ATOM 1282 OW SOL 428 26.380 17.950 9.680 1.00 0.00
-ATOM 1283 HW1 SOL 428 27.140 18.580 9.870 1.00 0.00
-ATOM 1284 HW2 SOL 428 26.130 17.460 10.510 1.00 0.00
-ATOM 1285 OW SOL 429 40.300 13.850 11.520 1.00 0.00
-ATOM 1286 HW1 SOL 429 40.490 14.530 12.220 1.00 0.00
-ATOM 1287 HW2 SOL 429 40.460 12.930 11.900 1.00 0.00
-ATOM 1288 OW SOL 430 26.040 21.330 10.340 1.00 0.00
-ATOM 1289 HW1 SOL 430 26.920 20.860 10.370 1.00 0.00
-ATOM 1290 HW2 SOL 430 25.330 20.690 10.040 1.00 0.00
-ATOM 1291 OW SOL 431 41.760 17.160 13.070 1.00 0.00
-ATOM 1292 HW1 SOL 431 41.510 17.720 12.290 1.00 0.00
-ATOM 1293 HW2 SOL 431 42.640 17.470 13.440 1.00 0.00
-ATOM 1294 OW SOL 432 40.190 9.780 17.480 1.00 0.00
-ATOM 1295 HW1 SOL 432 41.020 9.270 17.710 1.00 0.00
-ATOM 1296 HW2 SOL 432 39.980 9.660 16.510 1.00 0.00
-TER
-ENDMDL
+++ /dev/null
-#include "gromos43a1.ff/forcefield.itp"
-#include "methanol.itp"
-#include "spc.itp"
-
-[ system ]
-Pure Methanol - Yummie! (and some water)
-
-[ molecules ]
-Methanol 216
-SOL 216
+++ /dev/null
-"Check Your Input" (D. van der Spoel)
- 59
- 1TYR N 1 1.521 1.583 2.009 0.0000 0.0000 0.0000
- 1TYR H1 2 1.421 1.595 2.009 0.0000 0.0000 0.0000
- 1TYR H2 3 1.548 1.533 1.927 0.0000 0.0000 0.0000
- 1TYR CA 4 1.585 1.713 2.009 0.0000 0.0000 0.0000
- 1TYR HA 5 1.555 1.760 1.926 0.0000 0.0000 0.0000
- 1TYR CB 6 1.541 1.791 2.133 0.0000 0.0000 0.0000
- 1TYR HB1 7 1.479 1.735 2.187 0.0000 0.0000 0.0000
- 1TYR HB2 8 1.622 1.813 2.188 0.0000 0.0000 0.0000
- 1TYR CG 9 1.472 1.919 2.098 0.0000 0.0000 0.0000
- 1TYR CD1 10 1.335 1.925 2.079 0.0000 0.0000 0.0000
- 1TYR HD1 11 1.279 1.843 2.090 0.0000 0.0000 0.0000
- 1TYR CD2 12 1.541 2.038 2.081 0.0000 0.0000 0.0000
- 1TYR HD2 13 1.640 2.040 2.093 0.0000 0.0000 0.0000
- 1TYR CE1 14 1.275 2.045 2.046 0.0000 0.0000 0.0000
- 1TYR HE1 15 1.177 2.028 2.038 0.0000 0.0000 0.0000
- 1TYR CE2 16 1.472 2.153 2.047 0.0000 0.0000 0.0000
- 1TYR HE2 17 1.544 2.222 2.042 0.0000 0.0000 0.0000
- 1TYR CZ 18 1.352 2.159 2.031 0.0000 0.0000 0.0000
- 1TYR OH 19 1.306 2.253 2.005 0.0000 0.0000 0.0000
- 1TYR HH 20 1.291 2.349 1.983 0.0000 0.0000 0.0000
- 1TYR C 21 1.737 1.695 2.009 0.0000 0.0000 0.0000
- 1TYR O 22 1.789 1.585 2.009 0.0000 0.0000 0.0000
- 2ALA N 23 1.803 1.813 2.009 0.0000 0.0000 0.0000
- 2ALA H 24 1.755 1.900 2.009 0.0000 0.0000 0.0000
- 2ALA CA 25 1.949 1.808 2.009 0.0000 0.0000 0.0000
- 2ALA HA 26 1.976 1.761 2.093 0.0000 0.0000 0.0000
- 2ALA CB 27 1.994 1.731 1.885 0.0000 0.0000 0.0000
- 2ALA HB1 28 2.094 1.726 1.882 0.0000 0.0000 0.0000
- 2ALA HB2 29 1.956 1.638 1.887 0.0000 0.0000 0.0000
- 2ALA HB3 30 1.961 1.778 1.803 0.0000 0.0000 0.0000
- 2ALA C 31 2.011 1.948 2.009 0.0000 0.0000 0.0000
- 2ALA O 32 1.942 2.049 2.009 0.0000 0.0000 0.0000
- 3SER N 33 2.145 1.946 2.009 0.0000 0.0000 0.0000
- 3SER H 34 2.177 1.851 2.009 0.0000 0.0000 0.0000
- 3SER CA 35 2.214 2.073 2.009 0.0000 0.0000 0.0000
- 3SER HA 36 2.186 2.121 1.926 0.0000 0.0000 0.0000
- 3SER CB 37 2.174 2.152 2.133 0.0000 0.0000 0.0000
- 3SER HB1 38 2.076 2.170 2.134 0.0000 0.0000 0.0000
- 3SER HB2 39 2.200 2.103 2.217 0.0000 0.0000 0.0000
- 3SER OG 40 2.240 2.276 2.136 0.0000 0.0000 0.0000
- 3SER HG 41 2.270 2.367 2.165 0.0000 0.0000 0.0000
- 3SER C 42 2.365 2.049 2.009 0.0000 0.0000 0.0000
- 3SER O 43 2.413 1.937 2.009 0.0000 0.0000 0.0000
- 4THR N 44 2.437 2.163 2.009 0.0000 0.0000 0.0000
- 4THR H 45 2.374 2.242 2.009 0.0000 0.0000 0.0000
- 4THR CA 46 2.581 2.152 2.009 0.0000 0.0000 0.0000
- 4THR HA 47 2.606 2.102 2.092 0.0000 0.0000 0.0000
- 4THR CB 48 2.627 2.077 1.884 0.0000 0.0000 0.0000
- 4THR HB 49 2.590 1.984 1.889 0.0000 0.0000 0.0000
- 4THR OG1 50 2.767 2.065 1.882 0.0000 0.0000 0.0000
- 4THR HG1 51 2.859 2.041 1.853 0.0000 0.0000 0.0000
- 4THR CG2 52 2.585 2.146 1.754 0.0000 0.0000 0.0000
- 4THR HG21 53 2.617 2.093 1.676 0.0000 0.0000 0.0000
- 4THR HG22 54 2.485 2.154 1.751 0.0000 0.0000 0.0000
- 4THR HG23 55 2.625 2.238 1.751 0.0000 0.0000 0.0000
- 4THR C 56 2.643 2.292 2.009 0.0000 0.0000 0.0000
- 4THR OT 57 2.709 2.368 2.009 0.0000 0.0000 0.0000
- 4THR O 58 2.574 2.394 2.009 0.0000 0.0000 0.0000
- 4THR HO 59 2.543 2.489 2.009 0.0000 0.0000 0.0000
- 4.00000 4.00000 4.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+++ /dev/null
-
-; VARIOUS PREPROCESSING OPTIONS =
-title = Yo
-cpp = /usr/bin/cpp
-include = -I../top
-define =
-
-; RUN CONTROL PARAMETERS =
-integrator = md
-; start time and timestep in ps =
-tinit = 0.0
-dt = 0.002
-nsteps = 5000
-; number of steps for center of mass motion removal =
-nstcomm = 1
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS =
-; Temperature, friction coefficient (amu/ps) and random seed =
-bd-temp = 300
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS =
-; Force tolerance and initial step-size =
-emtol = 0.001
-emstep = 0.1
-; Max number of iterations in relax-shells =
-niter = 0
-; Frequency of steepest descents steps when doing CG =
-nstcgsteep = 1000
-
-; OUTPUT CONTROL OPTIONS =
-; Output frequency for coords (x), velocities (v) and forces (f) =
-nstxout = 10
-nstvout = 0
-nstfout = 0
-; Output frequency for energies to log file and energy file =
-nstlog = 100
-nstenergy = 100
-; Output frequency and precision for xtc file =
-nstxtcout = 10
-xtc-precision = 1000
-; This selects the subset of atoms for the xtc file. You can =
-; select multiple groups. By default all atoms will be written. =
-xtc-grps =
-; Selection of energy groups =
-energygrps = System
-
-; NEIGHBORSEARCHING PARAMETERS =
-; nblist update frequency =
-nstlist = 100
-; ns algorithm (simple or grid) =
-ns-type = simple
-; Periodic boundary conditions: xyz or none =
-pbc = xyz
-; nblist cut-off =
-rlist = 1
-domain-decomposition = no
-
-; OPTIONS FOR ELECTROSTATICS AND VDW =
-; Method for doing electrostatics =
-coulombtype = Cut-off
-rcoulomb-switch = 0
-rcoulomb = 1
-; Dielectric constant (DC) for cut-off or DC of reaction field =
-epsilon-r = 1.0
-; Method for doing Van der Waals =
-vdw-type = Cut-off
-; cut-off lengths =
-rvdw-switch = 0
-rvdw = 1
-; Apply long range dispersion corrections for Energy and Pressure =
-DispCorr = no
-; Spacing for the PME/PPPM FFT grid =
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used =
-fourier-nx = 0
-fourier-ny = 0
-fourier-nz = 0
-; EWALD/PME/PPPM parameters =
-pme-order = 4
-ewald-rtol = 1e-05
-epsilon-surface = 0
-optimize-fft = no
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS =
-; Temperature coupling =
-tcoupl = berendsen
-; Groups to couple separately =
-tc-grps = System
-; Time constant (ps) and reference temperature (K) =
-tau-t = 0.1
-ref-t = 300
-; Pressure coupling =
-Pcoupl = no
-Pcoupltype = Isotropic
-; Time constant (ps), compressibility (1/bar) and reference P (bar) =
-tau-p = 1
-compressibility =
-ref-p = 1.0 1.0 1.0
-
-; SIMULATED ANNEALING CONTROL =
-annealing = no
-; Time at which temperature should be zero (ps) =
-zero-temp-time = 0
-
-; GENERATE VELOCITIES FOR STARTUP RUN =
-gen-vel = yes
-gen-temp = 300.0
-gen-seed = 173529
-
-; OPTIMIZATIONS FOR SOLVENT MODELS =
-; Solvent molecule name (blank: no optimization) =
-solvent-optimization =
-
-; OPTIONS FOR BONDS =
-constraints = none
-; Type of constraint algorithm =
-constraint-algorithm = Lincs
-; Do not constrain the start configuration =
-unconstrained-start = no
-; Relative tolerance of shake =
-shake-tol = 1e-04
-; Highest order in the expansion of the constraint coupling matrix =
-lincs-order = 4
-; Lincs will write a warning to the stderr if in one step a bond =
-; rotates over more degrees than =
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials =
-morse = no
-
-; NMR refinement stuff =
-; Distance restraints type: No, Simple or Ensemble =
-disre = Simple
-; Force weighting of pairs in one distance restraint: Equal or Conservative =
-disre-weighting = Equal
-; Use sqrt of the time averaged times the instantaneous violation =
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0.0
-; Output frequency for pair distances to energy file =
-nstdisreout = 100
-
-; Free energy control stuff =
-free-energy = no
-init-lambda = 0
-delta-lambda = 0
-sc-alpha = 0
-sc-sigma = 0.3
-
-; Non-equilibrium MD stuff =
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-energygrp-excl =
-
-; Electric fields =
-; Format is number of terms (int) and for all terms an amplitude (real) =
-; and a phase angle (real) =
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; User defined thingies =
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
+++ /dev/null
-ATOM 1 N TYR 1 15.210 15.830 20.090 0.00 0.00
-ATOM 2 H1 TYR 1 14.210 15.950 20.090 0.00 0.00
-ATOM 3 H2 TYR 1 15.480 15.330 19.270 0.00 0.00
-ATOM 4 CA TYR 1 15.850 17.130 20.090 0.00 0.00
-ATOM 5 HA TYR 1 15.550 17.600 19.260 0.00 0.00
-ATOM 6 CB TYR 1 15.410 17.910 21.330 0.00 0.00
-ATOM 7 HB1 TYR 1 14.790 17.350 21.870 0.00 0.00
-ATOM 8 HB2 TYR 1 16.220 18.130 21.880 0.00 0.00
-ATOM 9 CG TYR 1 14.720 19.190 20.980 0.00 0.00
-ATOM 10 CD1 TYR 1 13.350 19.250 20.790 0.00 0.00
-ATOM 11 HD1 TYR 1 12.790 18.430 20.900 0.00 0.00
-ATOM 12 CD2 TYR 1 15.410 20.380 20.810 0.00 0.00
-ATOM 13 HD2 TYR 1 16.400 20.400 20.930 0.00 0.00
-ATOM 14 CE1 TYR 1 12.750 20.450 20.460 0.00 0.00
-ATOM 15 HE1 TYR 1 11.770 20.280 20.380 0.00 0.00
-ATOM 16 CE2 TYR 1 14.720 21.530 20.470 0.00 0.00
-ATOM 17 HE2 TYR 1 15.440 22.220 20.420 0.00 0.00
-ATOM 18 CZ TYR 1 13.520 21.590 20.310 0.00 0.00
-ATOM 19 OH TYR 1 13.060 22.530 20.050 0.00 0.00
-ATOM 20 HH TYR 1 12.910 23.490 19.830 0.00 0.00
-ATOM 21 C TYR 1 17.370 16.950 20.090 0.00 0.00
-ATOM 22 O TYR 1 17.890 15.850 20.090 0.00 0.00
-ATOM 23 N ALA 2 18.030 18.130 20.090 0.00 0.00
-ATOM 24 H ALA 2 17.550 19.000 20.090 0.00 0.00
-ATOM 25 CA ALA 2 19.490 18.080 20.090 0.00 0.00
-ATOM 26 HA ALA 2 19.760 17.610 20.930 0.00 0.00
-ATOM 27 CB ALA 2 19.940 17.310 18.850 0.00 0.00
-ATOM 28 HB1 ALA 2 20.940 17.260 18.820 0.00 0.00
-ATOM 29 HB2 ALA 2 19.560 16.380 18.870 0.00 0.00
-ATOM 30 HB3 ALA 2 19.610 17.780 18.030 0.00 0.00
-ATOM 31 C ALA 2 20.110 19.480 20.090 0.00 0.00
-ATOM 32 O ALA 2 19.420 20.490 20.090 0.00 0.00
-ATOM 33 N SER 3 21.450 19.460 20.090 0.00 0.00
-ATOM 34 H SER 3 21.770 18.510 20.090 0.00 0.00
-ATOM 35 CA SER 3 22.140 20.730 20.090 0.00 0.00
-ATOM 36 HA SER 3 21.860 21.210 19.260 0.00 0.00
-ATOM 37 CB SER 3 21.740 21.520 21.330 0.00 0.00
-ATOM 38 HB1 SER 3 20.760 21.700 21.340 0.00 0.00
-ATOM 39 HB2 SER 3 22.000 21.030 22.170 0.00 0.00
-ATOM 40 OG SER 3 22.400 22.760 21.360 0.00 0.00
-ATOM 41 HG SER 3 22.700 23.670 21.650 0.00 0.00
-ATOM 42 C SER 3 23.650 20.490 20.090 0.00 0.00
-ATOM 43 O SER 3 24.130 19.370 20.090 0.00 0.00
-ATOM 44 N THR 4 24.370 21.630 20.090 0.00 0.00
-ATOM 45 H THR 4 23.740 22.420 20.090 0.00 0.00
-ATOM 46 CA THR 4 25.810 21.520 20.090 0.00 0.00
-ATOM 47 HA THR 4 26.060 21.020 20.920 0.00 0.00
-ATOM 48 CB THR 4 26.270 20.770 18.840 0.00 0.00
-ATOM 49 HB THR 4 25.900 19.840 18.890 0.00 0.00
-ATOM 50 OG1 THR 4 27.670 20.650 18.820 0.00 0.00
-ATOM 51 HG1 THR 4 28.590 20.410 18.530 0.00 0.00
-ATOM 52 CG2 THR 4 25.850 21.460 17.540 0.00 0.00
-ATOM 53 HG21THR 4 26.170 20.930 16.760 0.00 0.00
-ATOM 54 HG22THR 4 24.850 21.540 17.510 0.00 0.00
-ATOM 55 HG23THR 4 26.250 22.380 17.510 0.00 0.00
-ATOM 56 C THR 4 26.430 22.920 20.090 0.00 0.00
-ATOM 57 OT THR 4 27.090 23.680 20.090 0.00 0.00
-ATOM 58 O THR 4 25.740 23.940 20.090 0.00 0.00
-ATOM 59 HO THR 4 25.430 24.890 20.090 0.00 0.00
+++ /dev/null
-; This is your topology file
-; "This Is A Recording" (Your Answering Machine)
-; Include forcefield constants
-#include "ffgmx2.itp"
-
-[ moleculetype ]
-; Name nrexcl
-Protein 3
-
-[ atoms ]
-; nr type resnr residu atom cgnr charge mass
- 1 NT 1 TYR N 1 -0.83 ; qtot: -0.83
- 2 H 1 TYR H1 1 0.415 ; qtot: -0.415
- 3 H 1 TYR H2 1 0.415 ; qtot: 0
- 4 C1 1 TYR CA 2 0 ; qtot: 0
- 5 HC 1 TYR HA 3 0 ; qtot: 0
- 6 C2 1 TYR CB 4 0 ; qtot: 0
- 7 HC 1 TYR HB1 5 0 ; qtot: 0
- 8 HC 1 TYR HB2 6 0 ; qtot: 0
- 9 CB 1 TYR CG 7 0 ; qtot: 0
- 10 CR6 1 TYR CD1 8 -0.14 ; qtot: -0.14
- 11 HCR 1 TYR HD1 8 0.14 ; qtot: 0
- 12 CR6 1 TYR CD2 9 -0.14 ; qtot: -0.14
- 13 HCR 1 TYR HD2 9 0.14 ; qtot: 0
- 14 CR6 1 TYR CE1 10 -0.14 ; qtot: -0.14
- 15 HCR 1 TYR HE1 10 0.14 ; qtot: 0
- 16 CR6 1 TYR CE2 11 -0.14 ; qtot: -0.14
- 17 HCR 1 TYR HE2 11 0.14 ; qtot: 0
- 18 CB 1 TYR CZ 12 0.15 ; qtot: 0.15
- 19 OA 1 TYR OH 12 -0.548 ; qtot: -0.398
- 20 HO 1 TYR HH 12 0.398 ; qtot: 2.98023e-08
- 21 C 1 TYR C 13 0.38 ; qtot: 0.38
- 22 O 1 TYR O 13 -0.38 ; qtot: 2.98023e-08
- 23 N 2 ALA N 14 -0.28 ; qtot: -0.28
- 24 H 2 ALA H 14 0.28 ; qtot: 2.98023e-08
- 25 C1 2 ALA CA 15 0 ; qtot: 2.98023e-08
- 26 HC 2 ALA HA 16 0 ; qtot: 2.98023e-08
- 27 C3 2 ALA CB 17 0 ; qtot: 2.98023e-08
- 28 HC 2 ALA HB1 18 0 ; qtot: 2.98023e-08
- 29 HC 2 ALA HB2 19 0 ; qtot: 2.98023e-08
- 30 HC 2 ALA HB3 20 0 ; qtot: 2.98023e-08
- 31 C 2 ALA C 21 0.38 ; qtot: 0.38
- 32 O 2 ALA O 21 -0.38 ; qtot: 2.98023e-08
- 33 N 3 SER N 22 -0.28 ; qtot: -0.28
- 34 H 3 SER H 22 0.28 ; qtot: 2.98023e-08
- 35 C1 3 SER CA 23 0 ; qtot: 2.98023e-08
- 36 HC 3 SER HA 24 0 ; qtot: 2.98023e-08
- 37 C2 3 SER CB 25 0.15 ; qtot: 0.15
- 38 HC 3 SER HB1 25 0 ; qtot: 0.15
- 39 HC 3 SER HB2 25 0 ; qtot: 0.15
- 40 OA 3 SER OG 25 -0.548 ; qtot: -0.398
- 41 HO 3 SER HG 25 0.398 ; qtot: 5.96046e-08
- 42 C 3 SER C 26 0.38 ; qtot: 0.38
- 43 O 3 SER O 26 -0.38 ; qtot: 5.96046e-08
- 44 N 4 THR N 27 -0.28 ; qtot: -0.28
- 45 H 4 THR H 27 0.28 ; qtot: 5.96046e-08
- 46 C1 4 THR CA 28 0 ; qtot: 5.96046e-08
- 47 HC 4 THR HA 29 0 ; qtot: 5.96046e-08
- 48 C1 4 THR CB 30 0.15 ; qtot: 0.15
- 49 HC 4 THR HB 30 0 ; qtot: 0.15
- 50 OA 4 THR OG1 30 -0.548 ; qtot: -0.398
- 51 HO 4 THR HG1 30 0.398 ; qtot: 8.9407e-08
- 52 C3 4 THR CG2 31 0 ; qtot: 8.9407e-08
- 53 HC 4 THR HG21 32 0 ; qtot: 8.9407e-08
- 54 HC 4 THR HG22 33 0 ; qtot: 8.9407e-08
- 55 HC 4 THR HG23 34 0 ; qtot: 8.9407e-08
- 56 C 4 THR C 35 0.53 ; qtot: 0.53
- 57 O 4 THR OT 35 -0.38 ; qtot: 0.15
- 58 OA 4 THR O 35 -0.548 ; qtot: -0.398
- 59 HO 4 THR HO 35 0.398 ; qtot: 1.19209e-07
-
-[ bonds ]
-; ai aj funct
- 1 2 1
- 1 3 1
- 1 4 1
- 4 5 1
- 4 6 1
- 4 21 1
- 6 7 1
- 6 8 1
- 6 9 1
- 9 10 1
- 9 12 1
- 10 11 1
- 10 14 1
- 12 13 1
- 12 16 1
- 14 15 1
- 14 18 1
- 16 17 1
- 16 18 1
- 18 19 1
- 19 20 1
- 21 22 1
- 21 23 1
- 23 24 1
- 23 25 1
- 25 26 1
- 25 27 1
- 25 31 1
- 27 28 1
- 27 29 1
- 27 30 1
- 31 32 1
- 31 33 1
- 33 34 1
- 33 35 1
- 35 36 1
- 35 37 1
- 35 42 1
- 37 38 1
- 37 39 1
- 37 40 1
- 40 41 1
- 42 43 1
- 42 44 1
- 44 45 1
- 44 46 1
- 46 47 1
- 46 48 1
- 46 56 1
- 48 49 1
- 48 50 1
- 48 52 1
- 50 51 1
- 52 53 1
- 52 54 1
- 52 55 1
- 56 57 1
- 56 58 1
- 58 59 1
-
-[ pairs ]
-; ai aj funct
- 1 7 1
- 1 8 1
- 1 9 1
- 1 22 1
- 1 23 1
- 2 6 1
- 2 21 1
- 3 6 1
- 3 21 1
- 4 10 1
- 4 12 1
- 4 24 1
- 4 25 1
- 5 9 1
- 5 22 1
- 5 23 1
- 6 11 1
- 6 13 1
- 6 14 1
- 6 16 1
- 6 22 1
- 6 23 1
- 7 10 1
- 7 12 1
- 7 21 1
- 8 10 1
- 8 12 1
- 8 21 1
- 9 15 1
- 9 17 1
- 9 18 1
- 9 21 1
- 10 13 1
- 10 16 1
- 10 19 1
- 11 12 1
- 11 18 1
- 12 14 1
- 12 19 1
- 13 18 1
- 14 17 1
- 14 20 1
- 15 16 1
- 15 19 1
- 16 20 1
- 17 19 1
- 21 26 1
- 21 27 1
- 21 31 1
- 22 24 1
- 22 25 1
- 23 28 1
- 23 29 1
- 23 30 1
- 23 32 1
- 23 33 1
- 24 27 1
- 24 31 1
- 25 34 1
- 25 35 1
- 26 32 1
- 26 33 1
- 27 32 1
- 27 33 1
- 28 31 1
- 29 31 1
- 30 31 1
- 31 36 1
- 31 37 1
- 31 42 1
- 32 34 1
- 32 35 1
- 33 38 1
- 33 39 1
- 33 40 1
- 33 43 1
- 33 44 1
- 34 37 1
- 34 42 1
- 35 41 1
- 35 45 1
- 35 46 1
- 36 40 1
- 36 43 1
- 36 44 1
- 37 43 1
- 37 44 1
- 38 42 1
- 39 42 1
- 40 42 1
- 42 47 1
- 42 48 1
- 42 56 1
- 43 45 1
- 43 46 1
- 44 49 1
- 44 50 1
- 44 52 1
- 44 57 1
- 44 58 1
- 45 48 1
- 45 56 1
- 46 51 1
- 46 53 1
- 46 54 1
- 46 55 1
- 46 59 1
- 47 50 1
- 47 52 1
- 47 57 1
- 47 58 1
- 48 57 1
- 48 58 1
- 49 56 1
- 50 53 1
- 50 54 1
- 50 55 1
- 50 56 1
- 51 52 1
- 52 56 1
- 57 59 1
-
-[ angles ]
-; ai aj ak funct
- 2 1 3 1
- 2 1 4 1
- 3 1 4 1
- 1 4 5 1 109.5 400
- 1 4 6 1 109.5 400
- 1 4 21 1
- 5 4 6 1
- 5 4 21 1
- 6 4 21 1
- 4 6 7 1
- 4 6 8 1
- 4 6 9 1
- 7 6 8 1
- 7 6 9 1
- 8 6 9 1
- 6 9 10 1
- 6 9 12 1
- 10 9 12 1
- 9 10 11 1
- 9 10 14 1
- 11 10 14 1
- 9 12 13 1
- 9 12 16 1
- 13 12 16 1
- 10 14 15 1
- 10 14 18 1
- 15 14 18 1
- 12 16 17 1
- 12 16 18 1
- 17 16 18 1
- 14 18 16 1
- 14 18 19 1
- 16 18 19 1
- 18 19 20 1
- 4 21 22 1
- 4 21 23 1
- 22 21 23 1
- 21 23 24 1
- 21 23 25 1
- 24 23 25 1
- 23 25 26 1
- 23 25 27 1
- 23 25 31 1
- 26 25 27 1
- 26 25 31 1
- 27 25 31 1
- 25 27 28 1
- 25 27 29 1
- 25 27 30 1
- 28 27 29 1
- 28 27 30 1
- 29 27 30 1
- 25 31 32 1
- 25 31 33 1
- 32 31 33 1
- 31 33 34 1
- 31 33 35 1
- 34 33 35 1
- 33 35 36 1
- 33 35 37 1
- 33 35 42 1
- 36 35 37 1
- 36 35 42 1
- 37 35 42 1
- 35 37 38 1
- 35 37 39 1
- 35 37 40 1
- 38 37 39 1
- 38 37 40 1
- 39 37 40 1
- 37 40 41 1
- 35 42 43 1
- 35 42 44 1
- 43 42 44 1
- 42 44 45 1
- 42 44 46 1
- 45 44 46 1
- 44 46 47 1
- 44 46 48 1
- 44 46 56 1
- 47 46 48 1
- 47 46 56 1
- 48 46 56 1
- 46 48 49 1
- 46 48 50 1
- 46 48 52 1
- 49 48 50 1
- 49 48 52 1
- 50 48 52 1
- 48 50 51 1
- 48 52 53 1
- 48 52 54 1
- 48 52 55 1
- 53 52 54 1
- 53 52 55 1
- 54 52 55 1
- 46 56 57 1
- 46 56 58 1
- 57 56 58 1
- 56 58 59 1
-
-[ dihedrals ]
-; ai aj ak al funct
- 2 1 4 6 1
- 1 4 6 9 1
- 1 4 21 22 1
- 4 6 9 10 1
- 14 18 19 20 1
- 4 21 23 25 1
- 21 23 25 27 1
- 23 25 27 28 1
- 23 25 31 32 1
- 25 31 33 35 1
- 31 33 35 37 1
- 33 35 37 40 1
- 33 35 42 43 1
- 35 37 40 41 1
- 35 42 44 46 1
- 42 44 46 48 1
- 44 46 48 50 1
- 44 46 56 57 1
- 46 48 50 51 1
- 46 48 52 53 1
- 46 56 58 59 1
-
-[ dihedrals ]
-; ai aj ak al funct
- 9 10 12 6 2
- 9 10 14 18 2
- 9 12 16 18 2
- 10 14 9 11 2
- 10 9 12 16 2
- 10 14 18 16 2
- 12 16 9 13 2
- 12 9 10 14 2
- 12 16 18 14 2
- 14 10 18 15 2
- 16 18 12 17 2
- 18 14 16 19 2
- 21 4 23 22 2
- 23 21 25 24 2
- 31 25 33 32 2
- 33 31 35 34 2
- 42 35 44 43 2
- 44 42 46 45 2
-
-[ distance_restraints ]
-; ai aj type index type low up1 up2 fac
-15 53 1 0 1 0.0 0.3 0.4 1.0
-15 54 1 0 1 0.0 0.3 0.4 1.0
-15 55 1 0 1 0.0 0.3 0.4 1.0
-17 53 1 0 1 0.0 0.3 0.4 1.0
-17 54 1 0 1 0.0 0.3 0.4 1.0
-17 55 1 0 1 0.0 0.3 0.4 1.0
-15 38 1 1 1 0.0 0.3 0.4 1.0
-15 39 1 1 1 0.0 0.3 0.4 1.0
-17 38 1 1 1 0.0 0.3 0.4 1.0
-17 39 1 1 1 0.0 0.3 0.4 1.0
-
-; Include water topology
-#ifdef FLEX_SPC
-#include "flexspc.itp"
-#else
-#include "spc.itp"
-#endif
-
-[ system ]
-; Name
-Protein in Water
-
-[ molecules ]
-; Compound #mols
-Protein 1
+++ /dev/null
-"These Gromacs Guys Really Rock" (P.J. Meulenhoff)
- 59
- 1TYR N 1 1.515 1.585 2.009
- 1TYR H1 2 1.416 1.597 2.009
- 1TYR H2 3 1.543 1.534 1.927
- 1TYR CA 4 1.579 1.715 2.009
- 1TYR HA 5 1.549 1.762 1.926
- 1TYR CB 6 1.535 1.793 2.133
- 1TYR HB1 7 1.472 1.737 2.186
- 1TYR HB2 8 1.615 1.815 2.188
- 1TYR CG 9 1.466 1.921 2.098
- 1TYR CD1 10 1.329 1.927 2.079
- 1TYR HD1 11 1.273 1.844 2.089
- 1TYR CD2 12 1.535 2.040 2.081
- 1TYR HD2 13 1.634 2.043 2.093
- 1TYR CE1 14 1.269 2.047 2.046
- 1TYR HE1 15 1.171 2.030 2.038
- 1TYR CE2 16 1.466 2.155 2.047
- 1TYR HE2 17 1.538 2.224 2.040
- 1TYR CZ 18 1.346 2.161 2.031
- 1TYR OH 19 1.300 2.255 2.005
- 1TYR HH 20 1.285 2.351 1.982
- 1TYR C 21 1.731 1.697 2.009
- 1TYR O 22 1.783 1.587 2.009
- 2ALA N 23 1.797 1.815 2.009
- 2ALA H 24 1.748 1.902 2.009
- 2ALA CA 25 1.943 1.810 2.009
- 2ALA HA 26 1.970 1.764 2.094
- 2ALA CB 27 1.988 1.733 1.885
- 2ALA HB1 28 2.088 1.728 1.883
- 2ALA HB2 29 1.950 1.640 1.888
- 2ALA HB3 30 1.955 1.780 1.803
- 2ALA C 31 2.005 1.950 2.009
- 2ALA O 32 1.936 2.051 2.009
- 3SER N 33 2.139 1.948 2.009
- 3SER H 34 2.171 1.853 2.009
- 3SER CA 35 2.208 2.075 2.009
- 3SER HA 36 2.180 2.123 1.926
- 3SER CB 37 2.168 2.154 2.133
- 3SER HB1 38 2.070 2.172 2.133
- 3SER HB2 39 2.193 2.105 2.216
- 3SER OG 40 2.234 2.278 2.136
- 3SER HG 41 2.264 2.369 2.165
- 3SER C 42 2.359 2.051 2.009
- 3SER O 43 2.407 1.939 2.009
- 4THR N 44 2.431 2.165 2.009
- 4THR H 45 2.369 2.244 2.009
- 4THR CA 46 2.575 2.154 2.009
- 4THR HA 47 2.599 2.104 2.092
- 4THR CB 48 2.621 2.079 1.884
- 4THR HB 49 2.584 1.986 1.889
- 4THR OG1 50 2.761 2.067 1.882
- 4THR HG1 51 2.854 2.044 1.854
- 4THR CG2 52 2.579 2.148 1.754
- 4THR HG21 53 2.612 2.095 1.676
- 4THR HG22 54 2.479 2.155 1.750
- 4THR HG23 55 2.619 2.240 1.751
- 4THR C 56 2.637 2.294 2.009
- 4THR OT 57 2.702 2.370 2.009
- 4THR O 58 2.703 2.370 2.009
- 4THR HO 59 2.762 2.451 2.009
- 4.00000 4.00000 4.00000
+++ /dev/null
-;
-; User spoel (20016)
-; Thu Sep 12 14:12:41 1996
-; Input file
-;
-nx = 2
-ny = 1
-nz = 1
-dx = 0.0000
-dy = 0.0000
-dz = 0.0000
-seed = 1993
-max_x_rotation = 0.000000
-max_y_rotation = 0.000000
-max_z_rotation = 0.000000
-max_x_translation = 0.000000
-max_y_translation = 0.000000
-max_z_translation = 0.000000
+++ /dev/null
-;
-; File 'mdout.mdp' was generated
-; By user: erik (214)
-; On host: gaugain.theophys.kth.se
-; At date: Tue May 15 20:00:22 2001
-;
-
-; VARIOUS PREPROCESSING OPTIONS =
-title = Yo
-cpp = /usr/bin/cpp
-include = -I../top
-define =
-
-; RUN CONTROL PARAMETERS =
-integrator = md
-; start time and timestep in ps =
-tinit = 0.0
-dt = 0.002
-nsteps = 5000
-; number of steps for center of mass motion removal =
-nstcomm = 1
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS =
-; Temperature, friction coefficient (amu/ps) and random seed =
-bd-temp = 300
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS =
-; Force tolerance and initial step-size =
-emtol = 0.001
-emstep = 0.1
-; Max number of iterations in relax-shells =
-niter = 0
-; Frequency of steepest descents steps when doing CG =
-nstcgsteep = 1000
-
-; OUTPUT CONTROL OPTIONS =
-; Output frequency for coords (x), velocities (v) and forces (f) =
-nstxout = 10
-nstvout = 0
-nstfout = 0
-; Output frequency for energies to log file and energy file =
-nstlog = 100
-nstenergy = 100
-; Output frequency and precision for xtc file =
-nstxtcout = 10
-xtc-precision = 1000
-; This selects the subset of atoms for the xtc file. You can =
-; select multiple groups. By default all atoms will be written. =
-xtc-grps =
-; Selection of energy groups =
-energygrps = System
-
-; NEIGHBORSEARCHING PARAMETERS =
-; nblist update frequency =
-nstlist = 100
-; ns algorithm (simple or grid) =
-ns-type = simple
-; Periodic boundary conditions: xyz or none =
-pbc = xyz
-; nblist cut-off =
-rlist = 1
-domain-decomposition = no
-
-; OPTIONS FOR ELECTROSTATICS AND VDW =
-; Method for doing electrostatics =
-coulombtype = Cut-off
-rcoulomb-switch = 0
-rcoulomb = 1
-; Dielectric constant (DC) for cut-off or DC of reaction field =
-epsilon-r = 1.0
-; Method for doing Van der Waals =
-vdw-type = Cut-off
-; cut-off lengths =
-rvdw-switch = 0
-rvdw = 1
-; Apply long range dispersion corrections for Energy and Pressure =
-DispCorr = no
-; Spacing for the PME/PPPM FFT grid =
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used =
-fourier-nx = 0
-fourier-ny = 0
-fourier-nz = 0
-; EWALD/PME/PPPM parameters =
-pme-order = 4
-ewald-rtol = 1e-05
-epsilon-surface = 0
-optimize-fft = no
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS =
-; Temperature coupling =
-tcoupl = berendsen
-; Groups to couple separately =
-tc-grps = System
-; Time constant (ps) and reference temperature (K) =
-tau-t = 0.1
-ref-t = 300
-; Pressure coupling =
-Pcoupl = no
-Pcoupltype = Isotropic
-; Time constant (ps), compressibility (1/bar) and reference P (bar) =
-tau-p = 1
-compressibility =
-ref-p = 1.0 1.0 1.0
-
-; SIMULATED ANNEALING CONTROL =
-annealing = no
-; Time at which temperature should be zero (ps) =
-zero-temp-time = 0
-
-; GENERATE VELOCITIES FOR STARTUP RUN =
-gen-vel = yes
-gen-temp = 300.0
-gen-seed = 173529
-
-; OPTIONS FOR BONDS =
-constraints = none
-; Type of constraint algorithm =
-constraint-algorithm = Lincs
-; Do not constrain the start configuration =
-unconstrained-start = no
-; Relative tolerance of shake =
-shake-tol = 1e-04
-; Highest order in the expansion of the constraint coupling matrix =
-lincs-order = 4
-; Lincs will write a warning to the stderr if in one step a bond =
-; rotates over more degrees than =
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials =
-morse = no
-
-; NMR refinement stuff =
-; Distance restraints type: No, Simple or Ensemble =
-disre = Simple
-; Force weighting of pairs in one distance restraint: Equal or Conservative =
-disre-weighting = Equal
-; Use sqrt of the time averaged times the instantaneous violation =
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0.0
-; Output frequency for pair distances to energy file =
-nstdisreout = 100
-
-; Free energy control stuff =
-free-energy = no
-init-lambda = 0
-delta-lambda = 0
-sc-alpha = 0
-sc-sigma = 0.3
-
-; Non-equilibrium MD stuff =
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-energygrp-excl =
-
-; Electric fields =
-; Format is number of terms (int) and for all terms an amplitude (real) =
-; and a phase angle (real) =
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; User defined thingies =
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
+++ /dev/null
-ATOM 1 N TYR 1 15.210 15.830 20.090 0.00 0.00
-ATOM 2 H1 TYR 1 14.210 15.950 20.090 0.00 0.00
-ATOM 3 H2 TYR 1 15.480 15.330 19.270 0.00 0.00
-ATOM 4 CA TYR 1 15.850 17.130 20.090 0.00 0.00
-ATOM 5 HA TYR 1 15.550 17.600 19.260 0.00 0.00
-ATOM 6 CB TYR 1 15.410 17.910 21.330 0.00 0.00
-ATOM 7 HB1 TYR 1 14.790 17.350 21.870 0.00 0.00
-ATOM 8 HB2 TYR 1 16.220 18.130 21.880 0.00 0.00
-ATOM 9 CG TYR 1 14.720 19.190 20.980 0.00 0.00
-ATOM 10 CD1 TYR 1 13.350 19.250 20.790 0.00 0.00
-ATOM 11 HD1 TYR 1 12.790 18.430 20.900 0.00 0.00
-ATOM 12 CD2 TYR 1 15.410 20.380 20.810 0.00 0.00
-ATOM 13 HD2 TYR 1 16.400 20.400 20.930 0.00 0.00
-ATOM 14 CE1 TYR 1 12.750 20.450 20.460 0.00 0.00
-ATOM 15 HE1 TYR 1 11.770 20.280 20.380 0.00 0.00
-ATOM 16 CE2 TYR 1 14.720 21.530 20.470 0.00 0.00
-ATOM 17 HE2 TYR 1 15.440 22.220 20.420 0.00 0.00
-ATOM 18 CZ TYR 1 13.520 21.590 20.310 0.00 0.00
-ATOM 19 OH TYR 1 13.060 22.530 20.050 0.00 0.00
-ATOM 20 HH TYR 1 12.910 23.490 19.830 0.00 0.00
-ATOM 21 C TYR 1 17.370 16.950 20.090 0.00 0.00
-ATOM 22 O TYR 1 17.890 15.850 20.090 0.00 0.00
-ATOM 23 N ALA 2 18.030 18.130 20.090 0.00 0.00
-ATOM 24 H ALA 2 17.550 19.000 20.090 0.00 0.00
-ATOM 25 CA ALA 2 19.490 18.080 20.090 0.00 0.00
-ATOM 26 HA ALA 2 19.760 17.610 20.930 0.00 0.00
-ATOM 27 CB ALA 2 19.940 17.310 18.850 0.00 0.00
-ATOM 28 HB1 ALA 2 20.940 17.260 18.820 0.00 0.00
-ATOM 29 HB2 ALA 2 19.560 16.380 18.870 0.00 0.00
-ATOM 30 HB3 ALA 2 19.610 17.780 18.030 0.00 0.00
-ATOM 31 C ALA 2 20.110 19.480 20.090 0.00 0.00
-ATOM 32 O ALA 2 19.420 20.490 20.090 0.00 0.00
-ATOM 33 N SER 3 21.450 19.460 20.090 0.00 0.00
-ATOM 34 H SER 3 21.770 18.510 20.090 0.00 0.00
-ATOM 35 CA SER 3 22.140 20.730 20.090 0.00 0.00
-ATOM 36 HA SER 3 21.860 21.210 19.260 0.00 0.00
-ATOM 37 CB SER 3 21.740 21.520 21.330 0.00 0.00
-ATOM 38 HB1 SER 3 20.760 21.700 21.340 0.00 0.00
-ATOM 39 HB2 SER 3 22.000 21.030 22.170 0.00 0.00
-ATOM 40 OG SER 3 22.400 22.760 21.360 0.00 0.00
-ATOM 41 HG SER 3 22.700 23.670 21.650 0.00 0.00
-ATOM 42 C SER 3 23.650 20.490 20.090 0.00 0.00
-ATOM 43 O SER 3 24.130 19.370 20.090 0.00 0.00
-ATOM 44 N THR 4 24.370 21.630 20.090 0.00 0.00
-ATOM 45 H THR 4 23.740 22.420 20.090 0.00 0.00
-ATOM 46 CA THR 4 25.810 21.520 20.090 0.00 0.00
-ATOM 47 HA THR 4 26.060 21.020 20.920 0.00 0.00
-ATOM 48 CB THR 4 26.270 20.770 18.840 0.00 0.00
-ATOM 49 HB THR 4 25.900 19.840 18.890 0.00 0.00
-ATOM 50 OG1 THR 4 27.670 20.650 18.820 0.00 0.00
-ATOM 51 HG1 THR 4 28.590 20.410 18.530 0.00 0.00
-ATOM 52 CG2 THR 4 25.850 21.460 17.540 0.00 0.00
-ATOM 53 HG21THR 4 26.170 20.930 16.760 0.00 0.00
-ATOM 54 HG22THR 4 24.850 21.540 17.510 0.00 0.00
-ATOM 55 HG23THR 4 26.250 22.380 17.510 0.00 0.00
-ATOM 56 C THR 4 26.430 22.920 20.090 0.00 0.00
-ATOM 57 O THR 4 27.090 23.680 20.090 0.00 0.00
+++ /dev/null
-; This is your topology file
-; "These Gromacs Guys Really Rock" (P.J. Meulenhoff)
-; Include forcefield constants
-#include "ffgmx2.itp"
-
-[ moleculetype ]
-; Name nrexcl
-Protein 3
-
-[ atoms ]
-; nr type resnr residu atom cgnr charge mass
- 1 NT 1 TYR N 1 -0.83 ; qtot: -0.83
- 2 H 1 TYR H1 1 0.415 ; qtot: -0.415
- 3 H 1 TYR H2 1 0.415 ; qtot: 0
- 4 C1 1 TYR CA 2 0 ; qtot: 0
- 5 HC 1 TYR HA 3 0 ; qtot: 0
- 6 C2 1 TYR CB 4 0 ; qtot: 0
- 7 HC 1 TYR HB1 5 0 ; qtot: 0
- 8 HC 1 TYR HB2 6 0 ; qtot: 0
- 9 CB 1 TYR CG 7 0 ; qtot: 0
- 10 CR6 1 TYR CD1 8 -0.14 ; qtot: -0.14
- 11 HCR 1 TYR HD1 8 0.14 ; qtot: 0
- 12 CR6 1 TYR CD2 9 -0.14 ; qtot: -0.14
- 13 HCR 1 TYR HD2 9 0.14 ; qtot: 0
- 14 CR6 1 TYR CE1 10 -0.14 ; qtot: -0.14
- 15 HCR 1 TYR HE1 10 0.14 ; qtot: 0
- 16 CR6 1 TYR CE2 11 -0.14 ; qtot: -0.14
- 17 HCR 1 TYR HE2 11 0.14 ; qtot: 0
- 18 CB 1 TYR CZ 12 0.15 ; qtot: 0.15
- 19 OA 1 TYR OH 12 -0.548 ; qtot: -0.398
- 20 HO 1 TYR HH 12 0.398 ; qtot: 2.98023e-08
- 21 C 1 TYR C 13 0.38 ; qtot: 0.38
- 22 O 1 TYR O 13 -0.38 ; qtot: 2.98023e-08
- 23 N 2 ALA N 14 -0.28 ; qtot: -0.28
- 24 H 2 ALA H 14 0.28 ; qtot: 2.98023e-08
- 25 C1 2 ALA CA 15 0 ; qtot: 2.98023e-08
- 26 HC 2 ALA HA 16 0 ; qtot: 2.98023e-08
- 27 C3 2 ALA CB 17 0 ; qtot: 2.98023e-08
- 28 HC 2 ALA HB1 18 0 ; qtot: 2.98023e-08
- 29 HC 2 ALA HB2 19 0 ; qtot: 2.98023e-08
- 30 HC 2 ALA HB3 20 0 ; qtot: 2.98023e-08
- 31 C 2 ALA C 21 0.38 ; qtot: 0.38
- 32 O 2 ALA O 21 -0.38 ; qtot: 2.98023e-08
- 33 N 3 SER N 22 -0.28 ; qtot: -0.28
- 34 H 3 SER H 22 0.28 ; qtot: 2.98023e-08
- 35 C1 3 SER CA 23 0 ; qtot: 2.98023e-08
- 36 HC 3 SER HA 24 0 ; qtot: 2.98023e-08
- 37 C2 3 SER CB 25 0.15 ; qtot: 0.15
- 38 HC 3 SER HB1 25 0 ; qtot: 0.15
- 39 HC 3 SER HB2 25 0 ; qtot: 0.15
- 40 OA 3 SER OG 25 -0.548 ; qtot: -0.398
- 41 HO 3 SER HG 25 0.398 ; qtot: 5.96046e-08
- 42 C 3 SER C 26 0.38 ; qtot: 0.38
- 43 O 3 SER O 26 -0.38 ; qtot: 5.96046e-08
- 44 N 4 THR N 27 -0.28 ; qtot: -0.28
- 45 H 4 THR H 27 0.28 ; qtot: 5.96046e-08
- 46 C1 4 THR CA 28 0 ; qtot: 5.96046e-08
- 47 HC 4 THR HA 29 0 ; qtot: 5.96046e-08
- 48 C1 4 THR CB 30 0.15 ; qtot: 0.15
- 49 HC 4 THR HB 30 0 ; qtot: 0.15
- 50 OA 4 THR OG1 30 -0.548 ; qtot: -0.398
- 51 HO 4 THR HG1 30 0.398 ; qtot: 8.9407e-08
- 52 C3 4 THR CG2 31 0 ; qtot: 8.9407e-08
- 53 HC 4 THR HG21 32 0 ; qtot: 8.9407e-08
- 54 HC 4 THR HG22 33 0 ; qtot: 8.9407e-08
- 55 HC 4 THR HG23 34 0 ; qtot: 8.9407e-08
- 56 C 4 THR C 35 0.53 ; qtot: 0.53
- 57 O 4 THR OT 35 -0.38 ; qtot: 0.15
- 58 OA 4 THR O 35 -0.548 ; qtot: -0.398
- 59 HO 4 THR HO 35 0.398 ; qtot: 1.19209e-07
-
-[ bonds ]
-; ai aj funct
- 1 2 1
- 1 3 1
- 1 4 1
- 4 5 1
- 4 6 1
- 4 21 1
- 6 7 1
- 6 8 1
- 6 9 1
- 9 10 1
- 9 12 1
- 10 11 1
- 10 14 1
- 12 13 1
- 12 16 1
- 14 15 1
- 14 18 1
- 16 17 1
- 16 18 1
- 18 19 1
- 19 20 1
- 21 22 1
- 21 23 1
- 23 24 1
- 23 25 1
- 25 26 1
- 25 27 1
- 25 31 1
- 27 28 1
- 27 29 1
- 27 30 1
- 31 32 1
- 31 33 1
- 33 34 1
- 33 35 1
- 35 36 1
- 35 37 1
- 35 42 1
- 37 38 1
- 37 39 1
- 37 40 1
- 40 41 1
- 42 43 1
- 42 44 1
- 44 45 1
- 44 46 1
- 46 47 1
- 46 48 1
- 46 56 1
- 48 49 1
- 48 50 1
- 48 52 1
- 50 51 1
- 52 53 1
- 52 54 1
- 52 55 1
- 56 57 1
- 56 58 1
- 58 59 1
-
-[ pairs ]
-; ai aj funct
- 1 7 1
- 1 8 1
- 1 9 1
- 1 22 1
- 1 23 1
- 2 6 1
- 2 21 1
- 3 6 1
- 3 21 1
- 4 10 1
- 4 12 1
- 4 24 1
- 4 25 1
- 5 9 1
- 5 22 1
- 5 23 1
- 6 11 1
- 6 13 1
- 6 14 1
- 6 16 1
- 6 22 1
- 6 23 1
- 7 10 1
- 7 12 1
- 7 21 1
- 8 10 1
- 8 12 1
- 8 21 1
- 9 15 1
- 9 17 1
- 9 18 1
- 9 21 1
- 10 13 1
- 10 16 1
- 10 19 1
- 11 12 1
- 11 18 1
- 12 14 1
- 12 19 1
- 13 18 1
- 14 17 1
- 14 20 1
- 15 16 1
- 15 19 1
- 16 20 1
- 17 19 1
- 21 26 1
- 21 27 1
- 21 31 1
- 22 24 1
- 22 25 1
- 23 28 1
- 23 29 1
- 23 30 1
- 23 32 1
- 23 33 1
- 24 27 1
- 24 31 1
- 25 34 1
- 25 35 1
- 26 32 1
- 26 33 1
- 27 32 1
- 27 33 1
- 28 31 1
- 29 31 1
- 30 31 1
- 31 36 1
- 31 37 1
- 31 42 1
- 32 34 1
- 32 35 1
- 33 38 1
- 33 39 1
- 33 40 1
- 33 43 1
- 33 44 1
- 34 37 1
- 34 42 1
- 35 41 1
- 35 45 1
- 35 46 1
- 36 40 1
- 36 43 1
- 36 44 1
- 37 43 1
- 37 44 1
- 38 42 1
- 39 42 1
- 40 42 1
- 42 47 1
- 42 48 1
- 42 56 1
- 43 45 1
- 43 46 1
- 44 49 1
- 44 50 1
- 44 52 1
- 44 57 1
- 44 58 1
- 45 48 1
- 45 56 1
- 46 51 1
- 46 53 1
- 46 54 1
- 46 55 1
- 46 59 1
- 47 50 1
- 47 52 1
- 47 57 1
- 47 58 1
- 48 57 1
- 48 58 1
- 49 56 1
- 50 53 1
- 50 54 1
- 50 55 1
- 50 56 1
- 51 52 1
- 52 56 1
- 57 59 1
-
-[ angles ]
-; ai aj ak funct
- 2 1 3 1
- 2 1 4 1
- 3 1 4 1
- 1 4 5 1
- 1 4 6 1
- 1 4 21 1
- 5 4 6 1
- 5 4 21 1
- 6 4 21 1
- 4 6 7 1
- 4 6 8 1
- 4 6 9 1
- 7 6 8 1
- 7 6 9 1
- 8 6 9 1
- 6 9 10 1
- 6 9 12 1
- 10 9 12 1
- 9 10 11 1
- 9 10 14 1
- 11 10 14 1
- 9 12 13 1
- 9 12 16 1
- 13 12 16 1
- 10 14 15 1
- 10 14 18 1
- 15 14 18 1
- 12 16 17 1
- 12 16 18 1
- 17 16 18 1
- 14 18 16 1
- 14 18 19 1
- 16 18 19 1
- 18 19 20 1
- 4 21 22 1
- 4 21 23 1
- 22 21 23 1
- 21 23 24 1
- 21 23 25 1
- 24 23 25 1
- 23 25 26 1
- 23 25 27 1
- 23 25 31 1
- 26 25 27 1
- 26 25 31 1
- 27 25 31 1
- 25 27 28 1
- 25 27 29 1
- 25 27 30 1
- 28 27 29 1
- 28 27 30 1
- 29 27 30 1
- 25 31 32 1
- 25 31 33 1
- 32 31 33 1
- 31 33 34 1
- 31 33 35 1
- 34 33 35 1
- 33 35 36 1
- 33 35 37 1
- 33 35 42 1
- 36 35 37 1
- 36 35 42 1
- 37 35 42 1
- 35 37 38 1
- 35 37 39 1
- 35 37 40 1
- 38 37 39 1
- 38 37 40 1
- 39 37 40 1
- 37 40 41 1
- 35 42 43 1
- 35 42 44 1
- 43 42 44 1
- 42 44 45 1
- 42 44 46 1
- 45 44 46 1
- 44 46 47 1
- 44 46 48 1
- 44 46 56 1
- 47 46 48 1
- 47 46 56 1
- 48 46 56 1
- 46 48 49 1
- 46 48 50 1
- 46 48 52 1
- 49 48 50 1
- 49 48 52 1
- 50 48 52 1
- 48 50 51 1
- 48 52 53 1
- 48 52 54 1
- 48 52 55 1
- 53 52 54 1
- 53 52 55 1
- 54 52 55 1
- 46 56 57 1
- 46 56 58 1
- 57 56 58 1
- 56 58 59 1
-
-[ dihedrals ]
-; ai aj ak al funct
- 2 1 4 6 1
- 1 4 6 9 1
- 1 4 21 22 1
- 4 6 9 10 1
- 14 18 19 20 1
- 4 21 23 25 1
- 21 23 25 27 1
- 23 25 27 28 1
- 23 25 31 32 1
- 25 31 33 35 1
- 31 33 35 37 1
- 33 35 37 40 1
- 33 35 42 43 1
- 35 37 40 41 1
- 35 42 44 46 1
- 42 44 46 48 1
- 44 46 48 50 1
- 44 46 56 57 1
- 46 48 50 51 1
- 46 48 52 53 1
- 46 56 58 59 1
-
-[ dihedrals ]
-; ai aj ak al funct
- 9 10 12 6 2
- 9 10 14 18 2
- 9 12 16 18 2
- 10 14 9 11 2
- 10 9 12 16 2
- 10 14 18 16 2
- 12 16 9 13 2
- 12 9 10 14 2
- 12 16 18 14 2
- 14 10 18 15 2
- 16 18 12 17 2
- 18 14 16 19 2
- 21 4 23 22 2
- 23 21 25 24 2
- 31 25 33 32 2
- 33 31 35 34 2
- 42 35 44 43 2
- 44 42 46 45 2
-
-; Include water topology
-#ifdef FLEX_SPC
-#include "flexspc.itp"
-#else
-#include "spc.itp"
-#endif
-
-[ system ]
-; Name
-Protein in Water
-
-[ molecules ]
-; Compound #mols
-Protein 1
+++ /dev/null
-;
-; User spoel (236)
-; Wed Nov 3 17:12:44 1993
-; Input file
-;
-cpp = /usr/bin/cpp
-define = -DFLEX-SPC
-constraints = none
-integrator = steep
-nsteps = 100
-;
-; Energy minimizing stuff
-;
-emtol = 2000
-emstep = 0.01
-
-nstcomm = 1
-ns-type = grid
-rlist = 1
-rcoulomb = 1.0
-rvdw = 1.0
-Tcoupl = no
-Pcoupl = no
-gen-vel = no
+++ /dev/null
-;
-; User spoel (236)
-; Wed Nov 3 17:12:44 1993
-; Input file
-;
-title = Yo
-cpp = /usr/bin/cpp
-constraints = all-bonds
-integrator = md
-dt = 0.002 ; ps !
-nsteps = 5000 ; total 10 ps.
-nstcomm = 1
-nstxout = 250
-nstvout = 1000
-nstfout = 0
-nstlog = 100
-nstenergy = 100
-nstlist = 10
-ns-type = grid
-rlist = 1.0
-rcoulomb = 1.0
-rvdw = 1.0
-; Berendsen temperature coupling is on in two groups
-Tcoupl = berendsen
-tc-grps = Protein SOL
-tau-t = 0.1 0.1
-ref-t = 300 300
-; Energy monitoring
-energygrps = Protein SOL
-; Isotropic pressure coupling is now on
-Pcoupl = berendsen
-Pcoupltype = isotropic
-tau-p = 0.5
-compressibility = 4.5e-5
-ref-p = 1.0
-; Generate velocites is off at 300 K.
-gen-vel = no
-gen-temp = 300.0
-gen-seed = 173529
-
+++ /dev/null
-;
-; User spoel (236)
-; Wed Nov 3 17:12:44 1993
-; Input file
-;
-title = Yo
-cpp = /usr/bin/cpp
-define = -DPOSRES
-constraints = all-bonds
-integrator = md
-dt = 0.002 ; ps !
-nsteps = 5000 ; total 10 ps.
-nstcomm = 1
-nstxout = 50
-nstvout = 1000
-nstfout = 0
-nstlog = 10
-nstenergy = 10
-nstlist = 10
-ns-type = grid
-rlist = 1.0
-rcoulomb = 1.0
-rvdw = 1.0
-; Berendsen temperature coupling is on in two groups
-Tcoupl = berendsen
-tc-grps = Protein SOL
-tau-t = 0.1 0.1
-ref-t = 300 300
-; Energy monitoring
-energygrps = Protein SOL
-; Pressure coupling is not on
-Pcoupl = no
-tau-p = 0.5
-compressibility = 4.5e-5
-ref-p = 1.0
-; Generate velocites is on at 300 K.
-gen-vel = yes
-gen-temp = 300.0
-gen-seed = 173529
+++ /dev/null
-ATOM 1 N LYS 1 24.966 -0.646 22.314 1.00 32.74 1SRN 99
-ATOM 2 CA LYS 1 24.121 0.549 22.271 1.00 32.05 1SRN 100
-ATOM 3 C LYS 1 24.794 1.733 22.943 1.00 31.16 1SRN 101
-ATOM 4 O LYS 1 25.742 1.575 23.764 1.00 31.50 1SRN 102
-ATOM 5 CB LYS 1 22.812 0.323 23.047 1.00 33.09 1SRN 103
-ATOM 6 CG LYS 1 21.763 1.415 22.695 1.00 34.29 1SRN 104
-ATOM 7 CD LYS 1 20.497 1.124 23.561 1.00 34.93 1SRN 105
-ATOM 8 CE LYS 1 20.706 1.659 24.970 1.00 35.35 1SRN 106
-ATOM 9 NZ LYS 1 21.524 0.759 25.825 1.00 35.85 1SRN 107
-ATOM 10 N GLU 2 24.300 2.909 22.632 1.00 29.30 1SRN 108
-ATOM 11 CA GLU 2 24.858 4.145 23.207 1.00 27.38 1SRN 109
-ATOM 12 C GLU 2 24.567 4.201 24.693 1.00 26.12 1SRN 110
-ATOM 13 O GLU 2 23.398 4.051 25.038 1.00 26.39 1SRN 111
-ATOM 14 CB GLU 2 24.238 5.355 22.537 1.00 27.12 1SRN 112
-ATOM 15 CG GLU 2 24.775 6.731 22.894 1.00 26.16 1SRN 113
-ATOM 16 CD GLU 2 24.277 7.798 21.950 1.00 25.53 1SRN 114
-ATOM 17 OE1 GLU 2 23.087 7.974 21.734 1.00 25.09 1SRN 115
-ATOM 18 OE2 GLU 2 25.200 8.451 21.448 1.00 24.78 1SRN 116
-ATOM 19 N THR 3 25.608 4.399 25.499 1.00 24.80 1SRN 117
-ATOM 20 CA THR 3 25.475 4.513 26.954 1.00 23.26 1SRN 118
-ATOM 21 C THR 3 24.803 5.847 27.263 1.00 22.23 1SRN 119
-ATOM 22 O THR 3 24.805 6.756 26.419 1.00 22.26 1SRN 120
-ATOM 23 CB THR 3 26.857 4.478 27.708 1.00 23.53 1SRN 121
-ATOM 24 OG1 THR 3 27.581 5.698 27.276 1.00 23.39 1SRN 122
-ATOM 25 CG2 THR 3 27.750 3.260 27.496 1.00 23.71 1SRN 123
-ATOM 26 N ALA 4 24.316 6.023 28.470 1.00 20.81 1SRN 124
-ATOM 27 CA ALA 4 23.646 7.264 28.928 1.00 19.56 1SRN 125
-ATOM 28 C ALA 4 24.622 8.442 28.958 1.00 18.79 1SRN 126
-ATOM 29 O ALA 4 24.267 9.606 28.686 1.00 17.61 1SRN 127
-ATOM 30 CB ALA 4 23.015 7.064 30.281 1.00 19.62 1SRN 128
-ATOM 31 N ALA 5 25.824 8.089 29.315 1.00 18.22 1SRN 129
-ATOM 32 CA ALA 5 26.973 9.001 29.411 1.00 18.17 1SRN 130
-ATOM 33 C ALA 5 27.301 9.459 27.996 1.00 18.37 1SRN 131
-ATOM 34 O ALA 5 27.487 10.671 27.734 1.00 18.89 1SRN 132
-ATOM 35 CB ALA 5 28.136 8.252 30.019 1.00 17.83 1SRN 133
-ATOM 36 N ALA 6 27.347 8.474 27.100 1.00 17.91 1SRN 134
-ATOM 37 CA ALA 6 27.667 8.723 25.675 1.00 17.62 1SRN 135
-ATOM 38 C ALA 6 26.563 9.530 25.053 1.00 17.34 1SRN 136
-ATOM 39 O ALA 6 26.910 10.405 24.191 1.00 18.24 1SRN 137
-ATOM 40 CB ALA 6 28.009 7.493 24.904 1.00 17.09 1SRN 138
-ATOM 41 N LYS 7 25.331 9.253 25.468 1.00 16.74 1SRN 139
-ATOM 42 CA LYS 7 24.214 10.046 24.882 1.00 15.77 1SRN 140
-ATOM 43 C LYS 7 24.248 11.484 25.368 1.00 14.54 1SRN 141
-ATOM 44 O LYS 7 23.864 12.449 24.637 1.00 14.65 1SRN 142
-ATOM 45 CB LYS 7 22.873 9.453 25.223 1.00 15.88 1SRN 143
-ATOM 46 CG LYS 7 21.741 9.892 24.304 1.00 16.30 1SRN 144
-ATOM 47 CD LYS 7 20.430 9.673 25.048 1.00 15.98 1SRN 145
-ATOM 48 CE LYS 7 19.195 9.601 24.179 1.00 17.66 1SRN 146
-ATOM 49 NZ LYS 7 18.362 8.506 24.926 1.00 18.08 1SRN 147
-ATOM 50 N PHE 8 24.611 11.716 26.577 1.00 12.90 1SRN 148
-ATOM 51 CA PHE 8 24.684 13.122 27.093 1.00 11.39 1SRN 149
-ATOM 52 C PHE 8 25.642 13.925 26.270 1.00 11.71 1SRN 150
-ATOM 53 O PHE 8 25.432 15.007 25.725 1.00 11.29 1SRN 151
-ATOM 54 CB PHE 8 25.131 13.060 28.561 1.00 9.51 1SRN 152
-ATOM 55 CG PHE 8 25.203 14.394 29.198 1.00 8.62 1SRN 153
-ATOM 56 CD1 PHE 8 24.126 14.986 29.804 1.00 7.91 1SRN 154
-ATOM 57 CD2 PHE 8 26.452 15.039 29.163 1.00 7.74 1SRN 155
-ATOM 58 CE1 PHE 8 24.280 16.270 30.378 1.00 8.08 1SRN 156
-ATOM 59 CE2 PHE 8 26.616 16.300 29.751 1.00 7.25 1SRN 157
-ATOM 60 CZ PHE 8 25.504 16.901 30.351 1.00 6.96 1SRN 158
-ATOM 61 N GLU 9 26.898 13.337 26.165 1.00 11.99 1SRN 159
-ATOM 62 CA GLU 9 27.881 14.091 25.359 1.00 12.32 1SRN 160
-ATOM 63 C GLU 9 27.371 14.464 24.013 1.00 12.06 1SRN 161
-ATOM 64 O GLU 9 27.476 15.538 23.451 1.00 12.44 1SRN 162
-ATOM 65 CB GLU 9 29.091 13.150 25.107 1.00 12.85 1SRN 163
-ATOM 66 CG GLU 9 30.026 13.107 26.317 1.00 15.11 1SRN 164
-ATOM 67 CD GLU 9 30.913 11.894 26.266 1.00 15.07 1SRN 165
-ATOM 68 OE1 GLU 9 31.790 11.714 27.007 1.00 16.73 1SRN 166
-ATOM 69 OE2 GLU 9 30.618 11.126 25.332 1.00 15.20 1SRN 167
-ATOM 70 N ARG 10 26.718 13.468 23.337 1.00 12.46 1SRN 168
-ATOM 71 CA ARG 10 26.217 13.615 22.008 1.00 12.35 1SRN 169
-ATOM 72 C ARG 10 25.181 14.741 21.898 1.00 12.46 1SRN 170
-ATOM 73 O ARG 10 25.315 15.571 20.989 1.00 11.22 1SRN 171
-ATOM 74 CB ARG 10 25.543 12.364 21.390 1.00 12.36 1SRN 172
-ATOM 75 CG ARG 10 25.041 12.649 20.020 1.00 13.12 1SRN 173
-ATOM 76 CD ARG 10 24.583 11.429 19.284 1.00 13.43 1SRN 174
-ATOM 77 NE ARG 10 23.705 10.574 20.090 1.00 13.83 1SRN 175
-ATOM 78 CZ ARG 10 22.391 10.715 20.025 1.00 13.92 1SRN 176
-ATOM 79 NH1 ARG 10 21.597 9.973 20.783 1.00 14.58 1SRN 177
-ATOM 80 NH2 ARG 10 21.916 11.570 19.124 1.00 14.10 1SRN 178
-ATOM 81 N GLN 11 24.193 14.618 22.850 1.00 12.41 1SRN 179
-ATOM 82 CA GLN 11 23.137 15.655 22.818 1.00 12.90 1SRN 180
-ATOM 83 C GLN 11 23.542 16.942 23.484 1.00 12.41 1SRN 181
-ATOM 84 O GLN 11 22.862 17.924 23.011 1.00 11.85 1SRN 182
-ATOM 85 CB GLN 11 21.763 15.296 23.391 1.00 13.65 1SRN 183
-ATOM 86 CG GLN 11 21.537 13.847 23.729 1.00 16.01 1SRN 184
-ATOM 87 CD GLN 11 20.051 13.594 24.035 1.00 16.63 1SRN 185
-ATOM 88 OE1 GLN 11 19.210 13.643 23.132 1.00 17.16 1SRN 186
-ATOM 89 NE2 GLN 11 19.779 13.299 25.295 1.00 17.48 1SRN 187
-ATOM 90 N HIS 12 24.459 17.136 24.385 1.00 12.05 1SRN 188
-ATOM 91 CA HIS 12 24.725 18.429 24.940 1.00 12.48 1SRN 189
-ATOM 92 C HIS 12 26.072 19.049 24.947 1.00 12.89 1SRN 190
-ATOM 93 O HIS 12 26.138 20.232 25.394 1.00 12.54 1SRN 191
-ATOM 94 CB HIS 12 24.368 18.383 26.521 1.00 13.26 1SRN 192
-ATOM 95 CG HIS 12 22.979 17.885 26.681 1.00 13.16 1SRN 193
-ATOM 96 ND1 HIS 12 21.845 18.552 26.268 1.00 13.77 1SRN 194
-ATOM 97 CD2 HIS 12 22.549 16.744 27.261 1.00 13.98 1SRN 195
-ATOM 98 CE1 HIS 12 20.780 17.885 26.588 1.00 14.16 1SRN 196
-ATOM 99 NE2 HIS 12 21.188 16.738 27.201 1.00 14.44 1SRN 197
-ATOM 100 N MET 13 27.098 18.382 24.448 1.00 13.80 1SRN 198
-ATOM 101 CA MET 13 28.468 18.994 24.490 1.00 14.19 1SRN 199
-ATOM 102 C MET 13 28.829 19.578 23.143 1.00 15.23 1SRN 200
-ATOM 103 O MET 13 28.604 18.999 22.059 1.00 15.11 1SRN 201
-ATOM 104 CB MET 13 29.418 17.918 24.907 1.00 14.55 1SRN 202
-ATOM 105 CG MET 13 29.453 17.361 26.285 1.00 14.22 1SRN 203
-ATOM 106 SD MET 13 29.520 18.746 27.500 1.00 13.21 1SRN 204
-ATOM 107 CE MET 13 31.108 19.501 27.016 1.00 12.96 1SRN 205
-ATOM 108 N ASP 14 29.395 20.806 23.182 1.00 16.24 1SRN 206
-ATOM 109 CA ASP 14 29.858 21.497 21.983 1.00 17.85 1SRN 207
-ATOM 110 C ASP 14 31.123 22.286 22.447 1.00 18.53 1SRN 208
-ATOM 111 O ASP 14 31.082 23.468 22.609 1.00 19.05 1SRN 209
-ATOM 112 CB ASP 14 28.860 22.333 21.212 1.00 17.54 1SRN 210
-ATOM 113 CG ASP 14 29.462 22.822 19.890 1.00 18.39 1SRN 211
-ATOM 114 OD1 ASP 14 30.367 22.156 19.317 1.00 17.57 1SRN 212
-ATOM 115 OD2 ASP 14 29.012 23.912 19.444 1.00 18.28 1SRN 213
-ATOM 116 N SER 15 32.220 21.571 22.654 1.00 20.22 1SRN 214
-ATOM 117 CA SER 15 33.420 22.268 23.108 1.00 21.83 1SRN 215
-ATOM 118 C SER 15 34.180 22.921 21.957 1.00 22.99 1SRN 216
-ATOM 119 O SER 15 35.241 23.525 22.270 1.00 23.72 1SRN 217
-ATOM 120 CB SER 15 34.297 21.349 23.911 1.00 22.27 1SRN 218
-ATOM 121 OG SER 15 33.520 20.581 24.860 1.00 22.58 1SRN 219
-ATOM 122 N SER 16 33.752 22.834 20.722 1.00 24.12 1SRN 220
-ATOM 123 CA SER 16 34.537 23.479 19.644 1.00 25.56 1SRN 221
-ATOM 124 C SER 16 34.138 24.917 19.453 1.00 26.42 1SRN 222
-ATOM 125 O SER 16 34.681 25.573 18.552 1.00 27.01 1SRN 223
-ATOM 126 CB SER 16 34.285 22.715 18.320 1.00 26.07 1SRN 224
-ATOM 127 OG SER 16 32.904 23.021 17.997 1.00 26.64 1SRN 225
-ATOM 128 N THR 17 33.183 25.393 20.244 1.00 27.15 1SRN 226
-ATOM 129 CA THR 17 32.693 26.780 20.079 1.00 27.83 1SRN 227
-ATOM 130 C THR 17 32.507 27.450 21.395 1.00 28.00 1SRN 228
-ATOM 131 O THR 17 32.066 26.775 22.335 1.00 27.97 1SRN 229
-ATOM 132 CB THR 17 31.327 26.737 19.248 1.00 28.35 1SRN 230
-ATOM 133 OG1 THR 17 31.130 28.070 18.657 1.00 28.94 1SRN 231
-ATOM 134 CG2 THR 17 30.138 26.339 20.105 1.00 28.45 1SRN 232
-ATOM 135 N SER 18 32.866 28.735 21.469 1.00 28.54 1SRN 233
-ATOM 136 CA SER 18 32.707 29.454 22.744 1.00 29.38 1SRN 234
-ATOM 137 C SER 18 31.278 29.927 22.944 1.00 29.16 1SRN 235
-ATOM 138 O SER 18 30.920 30.267 24.094 1.00 29.18 1SRN 236
-ATOM 139 CB SER 18 33.658 30.669 22.855 1.00 29.90 1SRN 237
-ATOM 140 OG SER 18 33.390 31.516 21.720 1.00 31.06 1SRN 238
-ATOM 141 N ALA 19 30.521 29.923 21.864 1.00 29.46 1SRN 239
-ATOM 142 CA ALA 19 29.119 30.373 21.916 1.00 29.66 1SRN 240
-ATOM 143 C ALA 19 28.460 30.224 20.563 1.00 29.96 1SRN 241
-ATOM 144 O ALA 19 29.187 30.154 19.543 1.00 29.56 1SRN 242
-ATOM 145 CB ALA 19 29.110 31.833 22.350 1.00 30.25 1SRN 243
-ATOM 146 O ALA 19 27.133 30.200 20.552 1.00 30.10 1SRN 244
-END
+++ /dev/null
-216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984
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- 173SOL OW 517 -.823 -.764 .696
- 173SOL HW1 518 -.893 -.811 .750
- 173SOL HW2 519 -.764 -.832 .653
- 174SOL OW 520 -.848 .236 -.891
- 174SOL HW1 521 -.856 .200 -.984
- 174SOL HW2 522 -.850 .160 -.826
- 175SOL OW 523 .590 -.375 .491
- 175SOL HW1 524 .632 -.433 .421
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- 176SOL OW 526 -.153 .385 -.481
- 176SOL HW1 527 -.080 .454 -.477
- 176SOL HW2 528 -.125 .310 -.540
- 177SOL OW 529 .255 -.514 .290
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- 177SOL HW2 531 .267 -.461 .374
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- 179SOL OW 535 .672 .203 -.373
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- 180SOL OW 538 .075 .345 .033
- 180SOL HW1 539 -.017 .317 .004
- 180SOL HW2 540 .106 .422 -.023
- 181SOL OW 541 -.422 .856 -.464
- 181SOL HW1 542 -.479 .908 -.527
- 181SOL HW2 543 -.326 .868 -.488
- 182SOL OW 544 .072 .166 .318
- 182SOL HW1 545 .055 .249 .264
- 182SOL HW2 546 .162 .129 .296
- 183SOL OW 547 -.679 -.527 .119
- 183SOL HW1 548 -.778 -.538 .121
- 183SOL HW2 549 -.645 -.512 .212
- 184SOL OW 550 .613 .842 -.431
- 184SOL HW1 551 .669 .923 -.448
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- 185SOL OW 553 -.369 -.095 -.903
- 185SOL HW1 554 -.336 -.031 -.972
- 185SOL HW2 555 -.303 -.101 -.828
- 186SOL OW 556 .716 .565 -.154
- 186SOL HW1 557 .735 .630 -.080
- 186SOL HW2 558 .776 .485 -.145
- 187SOL OW 559 -.412 -.642 -.229
- 187SOL HW1 560 -.421 -.652 -.130
- 187SOL HW2 561 -.316 -.649 -.255
- 188SOL OW 562 .390 -.121 -.302
- 188SOL HW1 563 .299 -.080 -.304
- 188SOL HW2 564 .383 -.215 -.270
- 189SOL OW 565 -.188 .883 -.608
- 189SOL HW1 566 -.215 .794 -.645
- 189SOL HW2 567 -.187 .951 -.681
- 190SOL OW 568 -.637 .325 .449
- 190SOL HW1 569 -.572 .251 .438
- 190SOL HW2 570 -.617 .375 .533
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- 191SOL HW1 572 .644 .830 .633
- 191SOL HW2 573 .506 .747 .604
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- 1.86206 1.86206 1.86206
+++ /dev/null
-;
-; File 'mdout.mdp' was generated
-; By user: alexxy (1000)
-; On host: x201
-; At date: Wed Oct 12 02:06:35 2011
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include =
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define =
-
-; RUN CONTROL PARAMETERS
-integrator = md
-; Start time and timestep in ps
-tinit = 0
-dt = 0.002
-nsteps = 10000
-; For exact run continuation or redoing part of a run
-init-step = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation-part = 1
-; mode for center of mass motion removal
-comm-mode = Linear
-; number of steps for center of mass motion removal
-nstcomm = 10
-; group(s) for center of mass motion removal
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol = 100
-emstep = 0.01
-; Max number of iterations in relax-shells
-niter = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep = 1000
-nbfgscorr = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout = 0
-nstvout = 0
-nstfout = 0
-; Output frequency for energies to log file and energy file
-nstlog = 50
-nstcalcenergy = -1
-nstenergy = 50
-; Output frequency and precision for .xtc file
-nstxtcout = 50
-xtc-precision = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps =
-; Selection of energy groups
-energygrps =
-
-; NEIGHBORSEARCHING PARAMETERS
-; nblist update frequency
-nstlist = 5
-; ns algorithm (simple or grid)
-ns-type = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc = xyz
-periodic-molecules = no
-; nblist cut-off
-rlist = 0.9
-; long-range cut-off for switched potentials
-rlistlong = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype = Cut-off
-rcoulomb-switch = 0
-rcoulomb = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon-r = 1
-epsilon-rf = 1
-; Method for doing Van der Waals
-vdw-type = Cut-off
-; cut-off lengths
-rvdw-switch = 0
-rvdw = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr = EnerPres
-; Extension of the potential lookup tables beyond the cut-off
-table-extension = 1
-; Seperate tables between energy group pairs
-energygrp-table =
-; Spacing for the PME/PPPM FFT grid
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier-nx = 0
-fourier-ny = 0
-fourier-nz = 0
-; EWALD/PME/PPPM parameters
-pme-order = 4
-ewald-rtol = 1e-05
-ewald-geometry = 3d
-epsilon-surface = 0
-optimize-fft = no
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit-solvent = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb-algorithm = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii = 2
-; Dielectric coefficient of the implicit solvent
-gb-epsilon-solvent = 80
-; Salt concentration in M for Generalized Born models
-gb-saltconc = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb-obc-alpha = 1
-gb-obc-beta = 0.8
-gb-obc-gamma = 4.85
-gb-dielectric-offset = 0.009
-sa-algorithm = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa-surface-tension = -1
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling
-Tcoupl = berendsen
-nsttcouple = -1
-nh-chain-length = 10
-; Groups to couple separately
-tc-grps = System
-; Time constant (ps) and reference temperature (K)
-tau-t = 0.1
-ref-t = 300
-; Pressure coupling
-Pcoupl = berendsen
-Pcoupltype = isotropic
-nstpcouple = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau-p = 0.5
-compressibility = 4.5e-5
-ref-p = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord-scaling = No
-; Random seed for Andersen thermostat
-andersen-seed = 815131
-
-; OPTIONS FOR QMMM calculations
-QMMM = no
-; Groups treated Quantum Mechanically
-QMMM-grps =
-; QM method
-QMmethod =
-; QMMM scheme
-QMMMscheme = normal
-; QM basisset
-QMbasis =
-; QM charge
-QMcharge =
-; QM multiplicity
-QMmult =
-; Surface Hopping
-SH =
-; CAS space options
-CASorbitals =
-CASelectrons =
-SAon =
-SAoff =
-SAsteps =
-; Scale factor for MM charges
-MMChargeScaleFactor = 1
-; Optimization of QM subsystem
-bOPT =
-bTS =
-
-; SIMULATED ANNEALING
-; Type of annealing for each temperature group (no/single/periodic)
-annealing = no
-; Number of time points to use for specifying annealing in each group
-annealing-npoints =
-; List of times at the annealing points for each group
-annealing-time =
-; Temp. at each annealing point, for each group.
-annealing-temp =
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen-vel = yes
-gen-temp = 300
-gen-seed = 1993
-
-; OPTIONS FOR BONDS
-constraints = none
-; Type of constraint algorithm
-constraint-algorithm = Lincs
-; Do not constrain the start configuration
-continuation = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR = no
-; Relative tolerance of shake
-shake-tol = 1e-04
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter = 1
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials
-morse = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl =
-
-; WALLS
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall = 0
-wall-type = 9-3
-wall-r-linpot = -1
-wall-atomtype =
-wall-density =
-wall-ewald-zfac = 3
-
-; COM PULLING
-; Pull type: no, umbrella, constraint or constant-force
-pull = no
-
-; NMR refinement stuff
-; Distance restraints type: No, Simple or Ensemble
-disre = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0
-; Output frequency for pair distances to energy file
-nstdisreout = 100
-; Orientation restraints: No or Yes
-orire = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc = 0
-orire-tau = 0
-orire-fitgrp =
-; Output frequency for trace(SD) and S to energy file
-nstorireout = 100
-; Dihedral angle restraints: No or Yes
-dihre = No
-dihre-fc = 1000
-
-; Free energy control stuff
-free-energy = no
-init-lambda = 0
-delta-lambda = 0
-foreign-lambda =
-sc-alpha = 0
-sc-power = 0
-sc-sigma = 0.3
-nstdhdl = 10
-separate-dhdl-file = yes
-dhdl-derivatives = yes
-dh-hist-size = 0
-dh-hist-spacing = 0.1
-couple-moltype =
-couple-lambda0 = vdw-q
-couple-lambda1 = vdw-q
-couple-intramol = no
-
-; Non-equilibrium MD stuff
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-deform =
-
-; Electric fields
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; User defined thingies
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
+++ /dev/null
-[ OW ]
- 1 4 7 10 13 16 19 22 25 28 31 34 37 40 43
- 46 49 52 55 58 61 64 67 70 73 76 79 82 85 88
- 91 94 97 100 103 106 109 112 115 118 121 124 127 130 133
- 136 139 142 145 148 151 154 157 160 163 166 169 172 175 178
- 181 184 187 190 193 196 199 202 205 208 211 214 217 220 223
- 226 229 232 235 238 241 244 247 250 253 256 259 262 265 268
- 271 274 277 280 283 286 289 292 295 298 301 304 307 310 313
- 316 319 322 325 328 331 334 337 340 343 346 349 352 355 358
- 361 364 367 370 373 376 379 382 385 388 391 394 397 400 403
- 406 409 412 415 418 421 424 427 430 433 436 439 442 445 448
- 451 454 457 460 463 466 469 472 475 478 481 484 487 490 493
- 496 499 502 505 508 511 514 517 520 523 526 529 532 535 538
- 541 544 547 550 553 556 559 562 565 568 571 574 577 580 583
- 586 589 592 595 598 601 604 607 610 613 616 619 622 625 628
- 631 634 637 640 643 646
+++ /dev/null
-ATOM 1 OW SOL 1 2.300 6.280 1.130 1.00 0.00
-ATOM 2 HW1 SOL 1 1.370 6.260 1.500 1.00 0.00
-ATOM 3 HW2 SOL 1 2.310 5.890 0.210 1.00 0.00
-ATOM 4 OW SOL 2 2.250 2.750 -8.660 1.00 0.00
-ATOM 5 HW1 SOL 2 2.600 2.580 -7.740 1.00 0.00
-ATOM 6 HW2 SOL 2 1.370 2.300 -8.780 1.00 0.00
-ATOM 7 OW SOL 3 0.190 3.680 6.470 1.00 0.00
-ATOM 8 HW1 SOL 3 -0.630 4.110 6.860 1.00 0.00
-ATOM 9 HW2 SOL 3 -0.090 2.950 5.840 1.00 0.00
-ATOM 10 OW SOL 4 5.690 -5.870 -6.970 1.00 0.00
-ATOM 11 HW1 SOL 4 4.760 -5.940 -7.340 1.00 0.00
-ATOM 12 HW2 SOL 4 5.800 -4.980 -6.530 1.00 0.00
-ATOM 13 OW SOL 5 -3.070 -3.510 7.030 1.00 0.00
-ATOM 14 HW1 SOL 5 -3.640 -3.670 7.840 1.00 0.00
-ATOM 15 HW2 SOL 5 -3.660 -3.410 6.230 1.00 0.00
-ATOM 16 OW SOL 6 -1.190 6.180 8.560 1.00 0.00
-ATOM 17 HW1 SOL 6 -0.860 7.120 8.560 1.00 0.00
-ATOM 18 HW2 SOL 6 -0.680 5.640 9.220 1.00 0.00
-ATOM 19 OW SOL 7 -7.270 7.030 7.170 1.00 0.00
-ATOM 20 HW1 SOL 7 -6.700 7.810 6.920 1.00 0.00
-ATOM 21 HW2 SOL 7 -7.870 7.290 7.930 1.00 0.00
-ATOM 22 OW SOL 8 -1.070 6.070 2.310 1.00 0.00
-ATOM 23 HW1 SOL 8 -1.190 5.940 1.320 1.00 0.00
-ATOM 24 HW2 SOL 8 -1.370 5.260 2.800 1.00 0.00
-ATOM 25 OW SOL 9 7.680 -7.180 -8.390 1.00 0.00
-ATOM 26 HW1 SOL 9 6.900 -7.010 -7.790 1.00 0.00
-ATOM 27 HW2 SOL 9 8.020 -6.310 -8.750 1.00 0.00
-ATOM 28 OW SOL 10 8.500 7.980 -0.390 1.00 0.00
-ATOM 29 HW1 SOL 10 8.460 8.740 0.260 1.00 0.00
-ATOM 30 HW2 SOL 10 8.720 8.340 -1.300 1.00 0.00
-ATOM 31 OW SOL 11 6.850 -8.500 6.650 1.00 0.00
-ATOM 32 HW1 SOL 11 7.540 -8.660 7.350 1.00 0.00
-ATOM 33 HW2 SOL 11 6.120 -7.930 7.030 1.00 0.00
-ATOM 34 OW SOL 12 6.860 -7.010 -0.590 1.00 0.00
-ATOM 35 HW1 SOL 12 7.460 -6.220 -0.450 1.00 0.00
-ATOM 36 HW2 SOL 12 6.000 -6.700 -1.000 1.00 0.00
-ATOM 37 OW SOL 13 3.350 -4.270 -8.010 1.00 0.00
-ATOM 38 HW1 SOL 13 2.570 -4.580 -8.540 1.00 0.00
-ATOM 39 HW2 SOL 13 3.930 -3.690 -8.580 1.00 0.00
-ATOM 40 OW SOL 14 -4.020 -3.570 -5.230 1.00 0.00
-ATOM 41 HW1 SOL 14 -3.780 -2.630 -4.970 1.00 0.00
-ATOM 42 HW2 SOL 14 -4.180 -4.110 -4.410 1.00 0.00
-ATOM 43 OW SOL 15 4.380 3.920 -3.630 1.00 0.00
-ATOM 44 HW1 SOL 15 5.200 3.360 -3.540 1.00 0.00
-ATOM 45 HW2 SOL 15 3.570 3.340 -3.590 1.00 0.00
-ATOM 46 OW SOL 16 -2.590 4.470 7.370 1.00 0.00
-ATOM 47 HW1 SOL 16 -3.330 4.930 6.870 1.00 0.00
-ATOM 48 HW2 SOL 16 -2.080 5.150 7.900 1.00 0.00
-ATOM 49 OW SOL 17 2.310 -1.490 4.830 1.00 0.00
-ATOM 50 HW1 SOL 17 2.650 -0.720 5.370 1.00 0.00
-ATOM 51 HW2 SOL 17 2.750 -1.490 3.930 1.00 0.00
-ATOM 52 OW SOL 18 -7.350 -5.210 -1.720 1.00 0.00
-ATOM 53 HW1 SOL 18 -6.880 -5.210 -0.840 1.00 0.00
-ATOM 54 HW2 SOL 18 -7.830 -6.080 -1.830 1.00 0.00
-ATOM 55 OW SOL 19 2.300 -4.280 5.380 1.00 0.00
-ATOM 56 HW1 SOL 19 2.040 -3.320 5.380 1.00 0.00
-ATOM 57 HW2 SOL 19 1.590 -4.820 5.830 1.00 0.00
-ATOM 58 OW SOL 20 2.400 -7.710 8.860 1.00 0.00
-ATOM 59 HW1 SOL 20 2.540 -8.550 9.380 1.00 0.00
-ATOM 60 HW2 SOL 20 1.850 -7.070 9.410 1.00 0.00
-ATOM 61 OW SOL 21 6.200 -0.760 -4.230 1.00 0.00
-ATOM 62 HW1 SOL 21 5.280 -0.930 -3.880 1.00 0.00
-ATOM 63 HW2 SOL 21 6.480 0.160 -3.970 1.00 0.00
-ATOM 64 OW SOL 22 6.060 -8.980 1.230 1.00 0.00
-ATOM 65 HW1 SOL 22 6.130 -8.140 0.690 1.00 0.00
-ATOM 66 HW2 SOL 22 6.520 -8.850 2.110 1.00 0.00
-ATOM 67 OW SOL 23 -2.680 1.140 -3.820 1.00 0.00
-ATOM 68 HW1 SOL 23 -2.860 1.810 -4.540 1.00 0.00
-ATOM 69 HW2 SOL 23 -2.710 1.600 -2.930 1.00 0.00
-ATOM 70 OW SOL 24 1.220 6.430 5.630 1.00 0.00
-ATOM 71 HW1 SOL 24 0.770 5.550 5.800 1.00 0.00
-ATOM 72 HW2 SOL 24 1.210 6.970 6.470 1.00 0.00
-ATOM 73 OW SOL 25 -0.200 -0.950 3.590 1.00 0.00
-ATOM 74 HW1 SOL 25 0.340 -1.240 4.390 1.00 0.00
-ATOM 75 HW2 SOL 25 0.100 -0.050 3.300 1.00 0.00
-ATOM 76 OW SOL 26 0.270 -2.660 1.170 1.00 0.00
-ATOM 77 HW1 SOL 26 0.080 -3.620 1.380 1.00 0.00
-ATOM 78 HW2 SOL 26 -0.060 -2.080 1.920 1.00 0.00
-ATOM 79 OW SOL 27 -1.730 9.220 6.120 1.00 0.00
-ATOM 80 HW1 SOL 27 -0.780 8.930 6.200 1.00 0.00
-ATOM 81 HW2 SOL 27 -1.810 9.870 5.370 1.00 0.00
-ATOM 82 OW SOL 28 -2.210 -7.540 4.320 1.00 0.00
-ATOM 83 HW1 SOL 28 -1.350 -7.520 3.800 1.00 0.00
-ATOM 84 HW2 SOL 28 -2.070 -7.070 5.200 1.00 0.00
-ATOM 85 OW SOL 29 1.130 7.370 -2.650 1.00 0.00
-ATOM 86 HW1 SOL 29 2.010 7.240 -2.200 1.00 0.00
-ATOM 87 HW2 SOL 29 1.000 8.340 -2.870 1.00 0.00
-ATOM 88 OW SOL 30 6.130 -4.970 7.260 1.00 0.00
-ATOM 89 HW1 SOL 30 5.640 -5.840 7.350 1.00 0.00
-ATOM 90 HW2 SOL 30 5.900 -4.540 6.390 1.00 0.00
-ATOM 91 OW SOL 31 -5.690 -6.340 -4.390 1.00 0.00
-ATOM 92 HW1 SOL 31 -5.320 -7.070 -4.970 1.00 0.00
-ATOM 93 HW2 SOL 31 -5.170 -6.290 -3.540 1.00 0.00
-ATOM 94 OW SOL 32 8.090 0.040 5.020 1.00 0.00
-ATOM 95 HW1 SOL 32 8.490 0.950 4.930 1.00 0.00
-ATOM 96 HW2 SOL 32 7.090 0.120 5.080 1.00 0.00
-ATOM 97 OW SOL 33 1.970 -8.860 -5.980 1.00 0.00
-ATOM 98 HW1 SOL 33 2.860 -9.310 -6.120 1.00 0.00
-ATOM 99 HW2 SOL 33 1.240 -9.510 -6.170 1.00 0.00
-ATOM 100 OW SOL 34 -3.370 -8.630 1.900 1.00 0.00
-ATOM 101 HW1 SOL 34 -4.000 -9.390 2.030 1.00 0.00
-ATOM 102 HW2 SOL 34 -2.890 -8.450 2.760 1.00 0.00
-ATOM 103 OW SOL 35 -6.750 -0.700 -2.460 1.00 0.00
-ATOM 104 HW1 SOL 35 -6.510 -0.100 -3.220 1.00 0.00
-ATOM 105 HW2 SOL 35 -6.680 -1.650 -2.760 1.00 0.00
-ATOM 106 OW SOL 36 3.170 2.510 -0.610 1.00 0.00
-ATOM 107 HW1 SOL 36 3.880 3.220 -0.550 1.00 0.00
-ATOM 108 HW2 SOL 36 2.290 2.900 -0.330 1.00 0.00
-ATOM 109 OW SOL 37 -3.960 -4.450 -9.090 1.00 0.00
-ATOM 110 HW1 SOL 37 -4.550 -4.390 -8.290 1.00 0.00
-ATOM 111 HW2 SOL 37 -4.110 -5.330 -9.550 1.00 0.00
-ATOM 112 OW SOL 38 -1.950 -1.480 5.720 1.00 0.00
-ATOM 113 HW1 SOL 38 -2.360 -1.710 4.840 1.00 0.00
-ATOM 114 HW2 SOL 38 -2.130 -2.220 6.370 1.00 0.00
-ATOM 115 OW SOL 39 5.980 7.290 2.700 1.00 0.00
-ATOM 116 HW1 SOL 39 6.220 7.980 2.020 1.00 0.00
-ATOM 117 HW2 SOL 39 5.200 7.620 3.240 1.00 0.00
-ATOM 118 OW SOL 40 -5.810 3.450 -9.180 1.00 0.00
-ATOM 119 HW1 SOL 40 -6.670 2.950 -9.310 1.00 0.00
-ATOM 120 HW2 SOL 40 -5.190 2.910 -8.620 1.00 0.00
-ATOM 121 OW SOL 41 -2.860 -2.000 3.070 1.00 0.00
-ATOM 122 HW1 SOL 41 -1.970 -1.540 3.100 1.00 0.00
-ATOM 123 HW2 SOL 41 -3.070 -2.240 2.120 1.00 0.00
-ATOM 124 OW SOL 42 8.070 6.050 -3.970 1.00 0.00
-ATOM 125 HW1 SOL 42 7.600 6.020 -3.080 1.00 0.00
-ATOM 126 HW2 SOL 42 7.560 5.500 -4.630 1.00 0.00
-ATOM 127 OW SOL 43 -4.680 4.690 -1.880 1.00 0.00
-ATOM 128 HW1 SOL 43 -4.880 5.120 -1.000 1.00 0.00
-ATOM 129 HW2 SOL 43 -3.900 4.070 -1.790 1.00 0.00
-ATOM 130 OW SOL 44 -8.890 8.900 -2.900 1.00 0.00
-ATOM 131 HW1 SOL 44 -8.430 8.060 -3.190 1.00 0.00
-ATOM 132 HW2 SOL 44 -9.450 9.240 -3.650 1.00 0.00
-ATOM 133 OW SOL 45 -8.710 4.100 -6.200 1.00 0.00
-ATOM 134 HW1 SOL 45 -9.480 4.440 -5.660 1.00 0.00
-ATOM 135 HW2 SOL 45 -9.050 3.590 -6.990 1.00 0.00
-ATOM 136 OW SOL 46 -8.210 7.010 4.290 1.00 0.00
-ATOM 137 HW1 SOL 46 -7.950 6.970 5.250 1.00 0.00
-ATOM 138 HW2 SOL 46 -9.060 6.500 4.150 1.00 0.00
-ATOM 139 OW SOL 47 0.760 8.110 7.890 1.00 0.00
-ATOM 140 HW1 SOL 47 1.750 7.990 7.980 1.00 0.00
-ATOM 141 HW2 SOL 47 0.520 9.060 8.100 1.00 0.00
-ATOM 142 OW SOL 48 1.300 -0.410 -2.910 1.00 0.00
-ATOM 143 HW1 SOL 48 1.200 -0.560 -1.920 1.00 0.00
-ATOM 144 HW2 SOL 48 0.440 -0.050 -3.270 1.00 0.00
-ATOM 145 OW SOL 49 8.650 3.480 1.950 1.00 0.00
-ATOM 146 HW1 SOL 49 9.240 4.110 1.460 1.00 0.00
-ATOM 147 HW2 SOL 49 8.840 2.540 1.660 1.00 0.00
-ATOM 148 OW SOL 50 -1.430 5.850 -0.310 1.00 0.00
-ATOM 149 HW1 SOL 50 -1.690 6.740 -0.670 1.00 0.00
-ATOM 150 HW2 SOL 50 -1.450 5.170 -1.040 1.00 0.00
-ATOM 151 OW SOL 51 -5.000 -7.180 5.450 1.00 0.00
-ATOM 152 HW1 SOL 51 -4.170 -7.470 4.970 1.00 0.00
-ATOM 153 HW2 SOL 51 -5.490 -6.510 4.890 1.00 0.00
-ATOM 154 OW SOL 52 5.500 1.960 8.850 1.00 0.00
-ATOM 155 HW1 SOL 52 5.450 1.910 9.850 1.00 0.00
-ATOM 156 HW2 SOL 52 5.520 2.920 8.560 1.00 0.00
-ATOM 157 OW SOL 53 -8.540 -4.060 4.770 1.00 0.00
-ATOM 158 HW1 SOL 53 -9.000 -3.340 4.250 1.00 0.00
-ATOM 159 HW2 SOL 53 -8.580 -3.860 5.750 1.00 0.00
-ATOM 160 OW SOL 54 3.510 -0.610 8.530 1.00 0.00
-ATOM 161 HW1 SOL 54 4.010 -1.470 8.590 1.00 0.00
-ATOM 162 HW2 SOL 54 4.160 0.160 8.500 1.00 0.00
-ATOM 163 OW SOL 55 -0.670 -7.960 8.730 1.00 0.00
-ATOM 164 HW1 SOL 55 -1.290 -8.110 7.970 1.00 0.00
-ATOM 165 HW2 SOL 55 -1.190 -7.850 9.580 1.00 0.00
-ATOM 166 OW SOL 56 -6.350 -3.120 -3.560 1.00 0.00
-ATOM 167 HW1 SOL 56 -6.290 -3.890 -2.920 1.00 0.00
-ATOM 168 HW2 SOL 56 -6.870 -3.380 -4.360 1.00 0.00
-ATOM 169 OW SOL 57 3.210 -9.190 2.420 1.00 0.00
-ATOM 170 HW1 SOL 57 4.030 -8.800 2.000 1.00 0.00
-ATOM 171 HW2 SOL 57 2.940 -10.010 1.930 1.00 0.00
-ATOM 172 OW SOL 58 -4.040 7.350 7.280 1.00 0.00
-ATOM 173 HW1 SOL 58 -4.090 6.700 8.030 1.00 0.00
-ATOM 174 HW2 SOL 58 -3.240 7.940 7.410 1.00 0.00
-ATOM 175 OW SOL 59 4.610 -5.960 -1.350 1.00 0.00
-ATOM 176 HW1 SOL 59 4.110 -5.950 -2.210 1.00 0.00
-ATOM 177 HW2 SOL 59 3.980 -6.140 -0.590 1.00 0.00
-ATOM 178 OW SOL 60 -7.510 -0.860 2.370 1.00 0.00
-ATOM 179 HW1 SOL 60 -8.110 -1.480 2.870 1.00 0.00
-ATOM 180 HW2 SOL 60 -7.200 -1.300 1.520 1.00 0.00
-ATOM 181 OW SOL 61 2.020 2.850 -3.640 1.00 0.00
-ATOM 182 HW1 SOL 61 1.220 3.450 -3.770 1.00 0.00
-ATOM 183 HW2 SOL 61 1.920 2.360 -2.780 1.00 0.00
-ATOM 184 OW SOL 62 -2.300 -4.850 0.810 1.00 0.00
-ATOM 185 HW1 SOL 62 -2.620 -3.910 0.710 1.00 0.00
-ATOM 186 HW2 SOL 62 -3.060 -5.480 0.690 1.00 0.00
-ATOM 187 OW SOL 63 4.640 -1.190 3.230 1.00 0.00
-ATOM 188 HW1 SOL 63 4.970 -0.800 4.090 1.00 0.00
-ATOM 189 HW2 SOL 63 5.400 -1.260 2.580 1.00 0.00
-ATOM 190 OW SOL 64 -4.620 1.070 4.260 1.00 0.00
-ATOM 191 HW1 SOL 64 -4.860 0.700 3.360 1.00 0.00
-ATOM 192 HW2 SOL 64 -3.630 1.230 4.300 1.00 0.00
-ATOM 193 OW SOL 65 2.490 -0.770 -6.210 1.00 0.00
-ATOM 194 HW1 SOL 65 3.060 -1.420 -5.710 1.00 0.00
-ATOM 195 HW2 SOL 65 2.330 -1.100 -7.140 1.00 0.00
-ATOM 196 OW SOL 66 -9.220 -1.640 9.040 1.00 0.00
-ATOM 197 HW1 SOL 66 -8.420 -2.210 9.250 1.00 0.00
-ATOM 198 HW2 SOL 66 -9.710 -2.040 8.270 1.00 0.00
-ATOM 199 OW SOL 67 3.820 7.000 4.800 1.00 0.00
-ATOM 200 HW1 SOL 67 4.270 6.100 4.770 1.00 0.00
-ATOM 201 HW2 SOL 67 2.880 6.890 5.130 1.00 0.00
-ATOM 202 OW SOL 68 -3.150 2.220 -1.330 1.00 0.00
-ATOM 203 HW1 SOL 68 -3.200 2.590 -0.410 1.00 0.00
-ATOM 204 HW2 SOL 68 -3.870 1.530 -1.450 1.00 0.00
-ATOM 205 OW SOL 69 6.140 1.220 1.170 1.00 0.00
-ATOM 206 HW1 SOL 69 7.120 1.000 1.240 1.00 0.00
-ATOM 207 HW2 SOL 69 5.830 1.050 0.240 1.00 0.00
-ATOM 208 OW SOL 70 7.810 2.640 -1.130 1.00 0.00
-ATOM 209 HW1 SOL 70 8.480 2.030 -0.700 1.00 0.00
-ATOM 210 HW2 SOL 70 7.080 2.830 -0.480 1.00 0.00
-ATOM 211 OW SOL 71 8.880 -3.480 -6.670 1.00 0.00
-ATOM 212 HW1 SOL 71 8.650 -3.730 -7.610 1.00 0.00
-ATOM 213 HW2 SOL 71 9.490 -4.170 -6.280 1.00 0.00
-ATOM 214 OW SOL 72 -5.110 5.900 -4.290 1.00 0.00
-ATOM 215 HW1 SOL 72 -4.830 5.470 -3.440 1.00 0.00
-ATOM 216 HW2 SOL 72 -4.860 6.860 -4.280 1.00 0.00
-ATOM 217 OW SOL 73 8.030 -4.600 9.240 1.00 0.00
-ATOM 218 HW1 SOL 73 8.930 -4.460 8.820 1.00 0.00
-ATOM 219 HW2 SOL 73 7.320 -4.580 8.530 1.00 0.00
-ATOM 220 OW SOL 74 9.220 5.030 8.990 1.00 0.00
-ATOM 221 HW1 SOL 74 8.970 4.940 8.030 1.00 0.00
-ATOM 222 HW2 SOL 74 9.700 4.210 9.300 1.00 0.00
-ATOM 223 OW SOL 75 5.390 0.640 5.120 1.00 0.00
-ATOM 224 HW1 SOL 75 4.580 0.650 5.700 1.00 0.00
-ATOM 225 HW2 SOL 75 5.420 1.470 4.570 1.00 0.00
-ATOM 226 OW SOL 76 -4.280 -6.740 0.410 1.00 0.00
-ATOM 227 HW1 SOL 76 -3.960 -7.500 0.980 1.00 0.00
-ATOM 228 HW2 SOL 76 -5.200 -6.470 0.710 1.00 0.00
-ATOM 229 OW SOL 77 2.970 0.350 1.710 1.00 0.00
-ATOM 230 HW1 SOL 77 3.460 1.190 1.500 1.00 0.00
-ATOM 231 HW2 SOL 77 3.590 -0.300 2.160 1.00 0.00
-ATOM 232 OW SOL 78 -9.270 2.360 4.800 1.00 0.00
-ATOM 233 HW1 SOL 78 -9.750 2.770 4.020 1.00 0.00
-ATOM 234 HW2 SOL 78 -8.280 2.340 4.610 1.00 0.00
-ATOM 235 OW SOL 79 -7.860 6.830 -3.980 1.00 0.00
-ATOM 236 HW1 SOL 79 -8.660 6.220 -3.950 1.00 0.00
-ATOM 237 HW2 SOL 79 -7.050 6.300 -4.220 1.00 0.00
-ATOM 238 OW SOL 80 -6.350 -2.920 7.930 1.00 0.00
-ATOM 239 HW1 SOL 80 -6.140 -2.180 7.280 1.00 0.00
-ATOM 240 HW2 SOL 80 -5.670 -2.920 8.660 1.00 0.00
-ATOM 241 OW SOL 81 4.590 -7.100 7.410 1.00 0.00
-ATOM 242 HW1 SOL 81 3.880 -7.370 8.060 1.00 0.00
-ATOM 243 HW2 SOL 81 4.330 -7.380 6.480 1.00 0.00
-ATOM 244 OW SOL 82 -5.910 -0.650 5.910 1.00 0.00
-ATOM 245 HW1 SOL 82 -5.470 -0.010 5.270 1.00 0.00
-ATOM 246 HW2 SOL 82 -6.410 -0.130 6.610 1.00 0.00
-ATOM 247 OW SOL 83 -8.300 5.490 0.160 1.00 0.00
-ATOM 248 HW1 SOL 83 -8.710 6.310 -0.230 1.00 0.00
-ATOM 249 HW2 SOL 83 -7.660 5.750 0.890 1.00 0.00
-ATOM 250 OW SOL 84 0.780 5.560 -4.760 1.00 0.00
-ATOM 251 HW1 SOL 84 1.700 5.550 -5.170 1.00 0.00
-ATOM 252 HW2 SOL 84 0.720 6.300 -4.090 1.00 0.00
-ATOM 253 OW SOL 85 5.610 2.220 -7.150 1.00 0.00
-ATOM 254 HW1 SOL 85 5.990 1.380 -6.780 1.00 0.00
-ATOM 255 HW2 SOL 85 4.730 2.410 -6.710 1.00 0.00
-ATOM 256 OW SOL 86 8.660 4.540 6.420 1.00 0.00
-ATOM 257 HW1 SOL 86 8.340 5.260 5.800 1.00 0.00
-ATOM 258 HW2 SOL 86 8.900 3.730 5.890 1.00 0.00
-ATOM 259 OW SOL 87 -8.450 0.390 7.530 1.00 0.00
-ATOM 260 HW1 SOL 87 -9.170 0.440 6.840 1.00 0.00
-ATOM 261 HW2 SOL 87 -8.690 -0.300 8.220 1.00 0.00
-ATOM 262 OW SOL 88 -4.330 -6.890 8.670 1.00 0.00
-ATOM 263 HW1 SOL 88 -4.880 -7.730 8.600 1.00 0.00
-ATOM 264 HW2 SOL 88 -4.070 -6.600 7.750 1.00 0.00
-ATOM 265 OW SOL 89 -3.960 5.900 -8.700 1.00 0.00
-ATOM 266 HW1 SOL 89 -4.260 4.950 -8.630 1.00 0.00
-ATOM 267 HW2 SOL 89 -3.230 6.060 -8.040 1.00 0.00
-ATOM 268 OW SOL 90 -0.050 8.330 3.770 1.00 0.00
-ATOM 269 HW1 SOL 90 0.370 7.690 4.410 1.00 0.00
-ATOM 270 HW2 SOL 90 -0.430 7.820 2.990 1.00 0.00
-ATOM 271 OW SOL 91 4.880 -4.770 1.740 1.00 0.00
-ATOM 272 HW1 SOL 91 4.010 -4.920 2.210 1.00 0.00
-ATOM 273 HW2 SOL 91 4.710 -4.510 0.790 1.00 0.00
-ATOM 274 OW SOL 92 -1.980 -5.820 6.570 1.00 0.00
-ATOM 275 HW1 SOL 92 -0.990 -5.740 6.710 1.00 0.00
-ATOM 276 HW2 SOL 92 -2.430 -4.980 6.880 1.00 0.00
-ATOM 277 OW SOL 93 -4.720 5.750 0.780 1.00 0.00
-ATOM 278 HW1 SOL 93 -5.260 5.540 1.590 1.00 0.00
-ATOM 279 HW2 SOL 93 -3.810 5.340 0.870 1.00 0.00
-ATOM 280 OW SOL 94 5.270 2.560 3.280 1.00 0.00
-ATOM 281 HW1 SOL 94 5.540 1.970 2.530 1.00 0.00
-ATOM 282 HW2 SOL 94 5.270 3.510 2.970 1.00 0.00
-ATOM 283 OW SOL 95 -1.080 -6.390 -2.740 1.00 0.00
-ATOM 284 HW1 SOL 95 -0.170 -6.780 -2.870 1.00 0.00
-ATOM 285 HW2 SOL 95 -1.000 -5.430 -2.500 1.00 0.00
-ATOM 286 OW SOL 96 -7.980 -5.150 -5.220 1.00 0.00
-ATOM 287 HW1 SOL 96 -8.780 -5.380 -4.670 1.00 0.00
-ATOM 288 HW2 SOL 96 -7.150 -5.410 -4.730 1.00 0.00
-ATOM 289 OW SOL 97 -2.700 -2.330 -2.370 1.00 0.00
-ATOM 290 HW1 SOL 97 -2.430 -1.990 -3.270 1.00 0.00
-ATOM 291 HW2 SOL 97 -1.910 -2.710 -1.910 1.00 0.00
-ATOM 292 OW SOL 98 -7.510 -6.670 -7.620 1.00 0.00
-ATOM 293 HW1 SOL 98 -7.910 -6.230 -6.810 1.00 0.00
-ATOM 294 HW2 SOL 98 -7.920 -6.300 -8.450 1.00 0.00
-ATOM 295 OW SOL 99 -2.240 -7.630 -7.830 1.00 0.00
-ATOM 296 HW1 SOL 99 -2.190 -6.820 -7.240 1.00 0.00
-ATOM 297 HW2 SOL 99 -3.100 -7.610 -8.340 1.00 0.00
-ATOM 298 OW SOL 100 9.150 0.890 -4.600 1.00 0.00
-ATOM 299 HW1 SOL 100 9.400 0.690 -5.550 1.00 0.00
-ATOM 300 HW2 SOL 100 9.870 1.450 -4.180 1.00 0.00
-ATOM 301 OW SOL 101 -8.820 -7.460 -1.430 1.00 0.00
-ATOM 302 HW1 SOL 101 -9.810 -7.400 -1.330 1.00 0.00
-ATOM 303 HW2 SOL 101 -8.590 -8.260 -1.990 1.00 0.00
-ATOM 304 OW SOL 102 7.050 -8.120 3.680 1.00 0.00
-ATOM 305 HW1 SOL 102 6.910 -8.050 4.670 1.00 0.00
-ATOM 306 HW2 SOL 102 7.890 -8.630 3.500 1.00 0.00
-ATOM 307 OW SOL 103 4.100 8.130 -6.110 1.00 0.00
-ATOM 308 HW1 SOL 103 4.960 8.250 -5.610 1.00 0.00
-ATOM 309 HW2 SOL 103 3.680 7.260 -5.840 1.00 0.00
-ATOM 310 OW SOL 104 -5.880 3.860 -6.000 1.00 0.00
-ATOM 311 HW1 SOL 104 -5.670 4.600 -5.360 1.00 0.00
-ATOM 312 HW2 SOL 104 -6.770 4.030 -6.430 1.00 0.00
-ATOM 313 OW SOL 105 0.640 -2.980 -5.310 1.00 0.00
-ATOM 314 HW1 SOL 105 0.180 -2.160 -5.650 1.00 0.00
-ATOM 315 HW2 SOL 105 1.620 -2.790 -5.220 1.00 0.00
-ATOM 316 OW SOL 106 3.670 -7.620 5.010 1.00 0.00
-ATOM 317 HW1 SOL 106 3.600 -6.790 4.450 1.00 0.00
-ATOM 318 HW2 SOL 106 3.710 -8.420 4.410 1.00 0.00
-ATOM 319 OW SOL 107 5.660 5.370 8.650 1.00 0.00
-ATOM 320 HW1 SOL 107 5.780 6.030 7.910 1.00 0.00
-ATOM 321 HW2 SOL 107 6.120 5.710 9.480 1.00 0.00
-ATOM 322 OW SOL 108 -6.100 -5.140 3.880 1.00 0.00
-ATOM 323 HW1 SOL 108 -5.600 -4.370 4.280 1.00 0.00
-ATOM 324 HW2 SOL 108 -7.050 -5.120 4.200 1.00 0.00
-ATOM 325 OW SOL 109 -5.900 -4.170 -7.200 1.00 0.00
-ATOM 326 HW1 SOL 109 -5.430 -4.040 -6.330 1.00 0.00
-ATOM 327 HW2 SOL 109 -6.560 -4.910 -7.110 1.00 0.00
-ATOM 328 OW SOL 110 -2.800 6.390 4.720 1.00 0.00
-ATOM 329 HW1 SOL 110 -3.110 7.000 5.450 1.00 0.00
-ATOM 330 HW2 SOL 110 -2.300 6.910 4.030 1.00 0.00
-ATOM 331 OW SOL 111 3.540 -3.520 -5.330 1.00 0.00
-ATOM 332 HW1 SOL 111 3.330 -3.960 -6.200 1.00 0.00
-ATOM 333 HW2 SOL 111 4.510 -3.260 -5.300 1.00 0.00
-ATOM 334 OW SOL 112 4.020 7.510 -2.640 1.00 0.00
-ATOM 335 HW1 SOL 112 4.700 8.060 -3.110 1.00 0.00
-ATOM 336 HW2 SOL 112 4.420 6.630 -2.370 1.00 0.00
-ATOM 337 OW SOL 113 -2.750 7.790 -1.920 1.00 0.00
-ATOM 338 HW1 SOL 113 -3.670 8.170 -1.970 1.00 0.00
-ATOM 339 HW2 SOL 113 -2.150 8.260 -2.570 1.00 0.00
-ATOM 340 OW SOL 114 -8.490 1.050 -0.920 1.00 0.00
-ATOM 341 HW1 SOL 114 -8.430 1.900 -1.440 1.00 0.00
-ATOM 342 HW2 SOL 114 -8.170 0.290 -1.490 1.00 0.00
-ATOM 343 OW SOL 115 5.040 0.500 -1.220 1.00 0.00
-ATOM 344 HW1 SOL 115 4.620 -0.070 -1.920 1.00 0.00
-ATOM 345 HW2 SOL 115 4.380 1.190 -0.900 1.00 0.00
-ATOM 346 OW SOL 116 5.730 8.700 -8.330 1.00 0.00
-ATOM 347 HW1 SOL 116 6.170 9.590 -8.420 1.00 0.00
-ATOM 348 HW2 SOL 116 5.100 8.700 -7.560 1.00 0.00
-ATOM 349 OW SOL 117 -5.020 8.620 -8.170 1.00 0.00
-ATOM 350 HW1 SOL 117 -5.770 8.620 -8.830 1.00 0.00
-ATOM 351 HW2 SOL 117 -4.650 7.700 -8.080 1.00 0.00
-ATOM 352 OW SOL 118 -6.530 5.250 2.750 1.00 0.00
-ATOM 353 HW1 SOL 118 -6.400 4.410 3.290 1.00 0.00
-ATOM 354 HW2 SOL 118 -6.820 5.990 3.350 1.00 0.00
-ATOM 355 OW SOL 119 3.070 2.130 -6.310 1.00 0.00
-ATOM 356 HW1 SOL 119 2.840 2.500 -5.410 1.00 0.00
-ATOM 357 HW2 SOL 119 2.770 1.180 -6.370 1.00 0.00
-ATOM 358 OW SOL 120 0.370 -5.520 -5.800 1.00 0.00
-ATOM 359 HW1 SOL 120 0.900 -6.010 -5.120 1.00 0.00
-ATOM 360 HW2 SOL 120 0.590 -4.540 -5.750 1.00 0.00
-ATOM 361 OW SOL 121 7.320 6.340 -7.980 1.00 0.00
-ATOM 362 HW1 SOL 121 7.910 6.080 -8.740 1.00 0.00
-ATOM 363 HW2 SOL 121 7.040 7.300 -8.090 1.00 0.00
-ATOM 364 OW SOL 122 -1.340 -9.270 -0.080 1.00 0.00
-ATOM 365 HW1 SOL 122 -1.800 -9.340 -0.970 1.00 0.00
-ATOM 366 HW2 SOL 122 -1.960 -8.830 0.580 1.00 0.00
-ATOM 367 OW SOL 123 3.070 0.630 6.180 1.00 0.00
-ATOM 368 HW1 SOL 123 2.960 1.570 6.510 1.00 0.00
-ATOM 369 HW2 SOL 123 3.020 -0.000 6.950 1.00 0.00
-ATOM 370 OW SOL 124 -2.400 3.670 3.740 1.00 0.00
-ATOM 371 HW1 SOL 124 -2.380 2.910 4.380 1.00 0.00
-ATOM 372 HW2 SOL 124 -2.880 4.440 4.140 1.00 0.00
-ATOM 373 OW SOL 125 -8.390 7.660 -8.960 1.00 0.00
-ATOM 374 HW1 SOL 125 -8.240 7.870 -8.000 1.00 0.00
-ATOM 375 HW2 SOL 125 -8.690 6.710 -9.050 1.00 0.00
-ATOM 376 OW SOL 126 -8.820 -2.890 -1.620 1.00 0.00
-ATOM 377 HW1 SOL 126 -9.020 -2.450 -2.500 1.00 0.00
-ATOM 378 HW2 SOL 126 -8.430 -3.800 -1.780 1.00 0.00
-ATOM 379 OW SOL 127 -0.030 -3.440 -2.570 1.00 0.00
-ATOM 380 HW1 SOL 127 0.110 -3.170 -3.520 1.00 0.00
-ATOM 381 HW2 SOL 127 0.800 -3.220 -2.040 1.00 0.00
-ATOM 382 OW SOL 128 3.500 8.980 -0.580 1.00 0.00
-ATOM 383 HW1 SOL 128 4.260 9.420 -0.100 1.00 0.00
-ATOM 384 HW2 SOL 128 3.850 8.510 -1.400 1.00 0.00
-ATOM 385 OW SOL 129 -3.220 2.740 1.250 1.00 0.00
-ATOM 386 HW1 SOL 129 -3.830 1.990 1.480 1.00 0.00
-ATOM 387 HW2 SOL 129 -3.000 3.260 2.080 1.00 0.00
-ATOM 388 OW SOL 130 -5.590 8.380 0.420 1.00 0.00
-ATOM 389 HW1 SOL 130 -5.250 7.450 0.570 1.00 0.00
-ATOM 390 HW2 SOL 130 -5.410 8.650 -0.530 1.00 0.00
-ATOM 391 OW SOL 131 -7.940 -5.290 8.490 1.00 0.00
-ATOM 392 HW1 SOL 131 -7.870 -6.130 7.940 1.00 0.00
-ATOM 393 HW2 SOL 131 -7.320 -4.600 8.130 1.00 0.00
-ATOM 394 OW SOL 132 3.190 8.100 -9.130 1.00 0.00
-ATOM 395 HW1 SOL 132 4.120 8.460 -9.080 1.00 0.00
-ATOM 396 HW2 SOL 132 3.130 7.250 -8.610 1.00 0.00
-ATOM 397 OW SOL 133 3.390 5.090 -8.560 1.00 0.00
-ATOM 398 HW1 SOL 133 2.870 4.260 -8.730 1.00 0.00
-ATOM 399 HW2 SOL 133 4.160 5.140 -9.200 1.00 0.00
-ATOM 400 OW SOL 134 5.110 4.150 -0.540 1.00 0.00
-ATOM 401 HW1 SOL 134 4.930 4.600 0.340 1.00 0.00
-ATOM 402 HW2 SOL 134 5.530 4.800 -1.170 1.00 0.00
-ATOM 403 OW SOL 135 -7.240 3.800 -1.840 1.00 0.00
-ATOM 404 HW1 SOL 135 -7.690 4.430 -1.200 1.00 0.00
-ATOM 405 HW2 SOL 135 -6.310 4.110 -2.010 1.00 0.00
-ATOM 406 OW SOL 136 -7.020 2.070 -3.850 1.00 0.00
-ATOM 407 HW1 SOL 136 -7.020 2.710 -3.080 1.00 0.00
-ATOM 408 HW2 SOL 136 -6.740 2.550 -4.680 1.00 0.00
-ATOM 409 OW SOL 137 0.080 -5.360 2.000 1.00 0.00
-ATOM 410 HW1 SOL 137 -0.850 -5.150 1.690 1.00 0.00
-ATOM 411 HW2 SOL 137 0.180 -6.350 2.130 1.00 0.00
-ATOM 412 OW SOL 138 0.880 -0.610 9.270 1.00 0.00
-ATOM 413 HW1 SOL 138 0.460 -1.470 9.000 1.00 0.00
-ATOM 414 HW2 SOL 138 1.820 -0.580 8.930 1.00 0.00
-ATOM 415 OW SOL 139 5.040 -2.940 9.100 1.00 0.00
-ATOM 416 HW1 SOL 139 5.700 -2.200 9.190 1.00 0.00
-ATOM 417 HW2 SOL 139 5.480 -3.730 8.680 1.00 0.00
-ATOM 418 OW SOL 140 -8.600 7.960 -6.240 1.00 0.00
-ATOM 419 HW1 SOL 140 -8.190 7.640 -5.380 1.00 0.00
-ATOM 420 HW2 SOL 140 -9.560 7.690 -6.270 1.00 0.00
-ATOM 421 OW SOL 141 0.400 5.440 -7.480 1.00 0.00
-ATOM 422 HW1 SOL 141 1.250 5.110 -7.890 1.00 0.00
-ATOM 423 HW2 SOL 141 0.530 5.590 -6.500 1.00 0.00
-ATOM 424 OW SOL 142 1.890 5.200 -1.400 1.00 0.00
-ATOM 425 HW1 SOL 142 2.480 4.800 -2.100 1.00 0.00
-ATOM 426 HW2 SOL 142 1.310 5.910 -1.810 1.00 0.00
-ATOM 427 OW SOL 143 -4.930 -9.120 -2.020 1.00 0.00
-ATOM 428 HW1 SOL 143 -4.540 -8.230 -1.820 1.00 0.00
-ATOM 429 HW2 SOL 143 -4.830 -9.320 -2.990 1.00 0.00
-ATOM 430 OW SOL 144 8.150 5.720 3.250 1.00 0.00
-ATOM 431 HW1 SOL 144 8.220 4.830 2.790 1.00 0.00
-ATOM 432 HW2 SOL 144 7.210 6.060 3.170 1.00 0.00
-ATOM 433 OW SOL 145 -2.050 6.040 -6.560 1.00 0.00
-ATOM 434 HW1 SOL 145 -2.430 5.350 -5.940 1.00 0.00
-ATOM 435 HW2 SOL 145 -1.230 5.680 -7.000 1.00 0.00
-ATOM 436 OW SOL 146 2.520 -2.980 -1.180 1.00 0.00
-ATOM 437 HW1 SOL 146 2.220 -2.410 -0.420 1.00 0.00
-ATOM 438 HW2 SOL 146 2.450 -3.950 -0.920 1.00 0.00
-ATOM 439 OW SOL 147 6.710 4.640 -5.930 1.00 0.00
-ATOM 440 HW1 SOL 147 6.370 3.750 -6.230 1.00 0.00
-ATOM 441 HW2 SOL 147 6.970 5.180 -6.730 1.00 0.00
-ATOM 442 OW SOL 148 9.300 -1.840 -3.970 1.00 0.00
-ATOM 443 HW1 SOL 148 9.060 -2.020 -4.920 1.00 0.00
-ATOM 444 HW2 SOL 148 9.600 -0.900 -3.870 1.00 0.00
-ATOM 445 OW SOL 149 4.730 5.000 1.910 1.00 0.00
-ATOM 446 HW1 SOL 149 5.340 5.800 1.950 1.00 0.00
-ATOM 447 HW2 SOL 149 3.780 5.310 1.980 1.00 0.00
-ATOM 448 OW SOL 150 1.590 -7.250 -3.960 1.00 0.00
-ATOM 449 HW1 SOL 150 1.810 -7.860 -3.200 1.00 0.00
-ATOM 450 HW2 SOL 150 1.690 -7.740 -4.820 1.00 0.00
-ATOM 451 OW SOL 151 -5.150 -8.030 -6.280 1.00 0.00
-ATOM 452 HW1 SOL 151 -4.910 -8.660 -7.020 1.00 0.00
-ATOM 453 HW2 SOL 151 -6.050 -7.630 -6.460 1.00 0.00
-ATOM 454 OW SOL 152 -5.600 8.550 3.090 1.00 0.00
-ATOM 455 HW1 SOL 152 -6.460 8.240 3.510 1.00 0.00
-ATOM 456 HW2 SOL 152 -5.640 8.410 2.100 1.00 0.00
-ATOM 457 OW SOL 153 -1.030 -1.150 -7.080 1.00 0.00
-ATOM 458 HW1 SOL 153 -0.420 -0.850 -7.810 1.00 0.00
-ATOM 459 HW2 SOL 153 -1.410 -2.040 -7.300 1.00 0.00
-ATOM 460 OW SOL 154 -6.100 -1.310 -7.340 1.00 0.00
-ATOM 461 HW1 SOL 154 -5.260 -1.260 -7.880 1.00 0.00
-ATOM 462 HW2 SOL 154 -6.330 -2.270 -7.160 1.00 0.00
-ATOM 463 OW SOL 155 0.830 -6.040 -8.400 1.00 0.00
-ATOM 464 HW1 SOL 155 0.780 -6.050 -7.400 1.00 0.00
-ATOM 465 HW2 SOL 155 0.000 -6.450 -8.780 1.00 0.00
-ATOM 466 OW SOL 156 6.880 -2.000 -1.460 1.00 0.00
-ATOM 467 HW1 SOL 156 6.320 -1.190 -1.370 1.00 0.00
-ATOM 468 HW2 SOL 156 7.400 -1.960 -2.320 1.00 0.00
-ATOM 469 OW SOL 157 9.030 0.860 1.330 1.00 0.00
-ATOM 470 HW1 SOL 157 9.540 0.870 0.470 1.00 0.00
-ATOM 471 HW2 SOL 157 9.590 0.440 2.040 1.00 0.00
-ATOM 472 OW SOL 158 -1.360 1.350 5.230 1.00 0.00
-ATOM 473 HW1 SOL 158 -0.630 1.180 4.560 1.00 0.00
-ATOM 474 HW2 SOL 158 -1.670 0.480 5.610 1.00 0.00
-ATOM 475 OW SOL 159 -4.740 -2.890 4.770 1.00 0.00
-ATOM 476 HW1 SOL 159 -4.070 -2.770 4.030 1.00 0.00
-ATOM 477 HW2 SOL 159 -5.140 -2.000 5.000 1.00 0.00
-ATOM 478 OW SOL 160 1.300 -0.680 -0.110 1.00 0.00
-ATOM 479 HW1 SOL 160 0.890 -1.420 0.420 1.00 0.00
-ATOM 480 HW2 SOL 160 1.940 -0.170 0.470 1.00 0.00
-ATOM 481 OW SOL 161 -5.820 9.270 6.720 1.00 0.00
-ATOM 482 HW1 SOL 161 -5.220 8.460 6.740 1.00 0.00
-ATOM 483 HW2 SOL 161 -5.420 9.960 6.120 1.00 0.00
-ATOM 484 OW SOL 162 8.300 -5.890 -4.400 1.00 0.00
-ATOM 485 HW1 SOL 162 8.250 -5.560 -3.450 1.00 0.00
-ATOM 486 HW2 SOL 162 7.440 -5.700 -4.860 1.00 0.00
-ATOM 487 OW SOL 163 6.720 -2.460 1.540 1.00 0.00
-ATOM 488 HW1 SOL 163 6.810 -2.360 0.550 1.00 0.00
-ATOM 489 HW2 SOL 163 6.320 -3.350 1.750 1.00 0.00
-ATOM 490 OW SOL 164 -2.120 -1.420 -4.680 1.00 0.00
-ATOM 491 HW1 SOL 164 -1.590 -1.320 -5.520 1.00 0.00
-ATOM 492 HW2 SOL 164 -2.390 -0.520 -4.340 1.00 0.00
-ATOM 493 OW SOL 165 -0.210 1.750 -8.990 1.00 0.00
-ATOM 494 HW1 SOL 165 0.180 0.900 -9.350 1.00 0.00
-ATOM 495 HW2 SOL 165 -1.190 1.770 -9.180 1.00 0.00
-ATOM 496 OW SOL 166 2.630 3.260 7.200 1.00 0.00
-ATOM 497 HW1 SOL 166 1.840 3.770 6.860 1.00 0.00
-ATOM 498 HW2 SOL 166 2.540 3.110 8.180 1.00 0.00
-ATOM 499 OW SOL 167 -6.680 -2.500 0.310 1.00 0.00
-ATOM 500 HW1 SOL 167 -6.620 -3.430 0.680 1.00 0.00
-ATOM 501 HW2 SOL 167 -7.270 -2.500 -0.490 1.00 0.00
-ATOM 502 OW SOL 168 8.220 -8.600 -4.900 1.00 0.00
-ATOM 503 HW1 SOL 168 8.620 -8.610 -5.820 1.00 0.00
-ATOM 504 HW2 SOL 168 8.320 -7.680 -4.500 1.00 0.00
-ATOM 505 OW SOL 169 9.160 9.100 2.910 1.00 0.00
-ATOM 506 HW1 SOL 169 9.790 9.480 2.230 1.00 0.00
-ATOM 507 HW2 SOL 169 9.560 8.270 3.300 1.00 0.00
-ATOM 508 OW SOL 170 -3.580 -2.550 0.440 1.00 0.00
-ATOM 509 HW1 SOL 170 -4.500 -2.180 0.510 1.00 0.00
-ATOM 510 HW2 SOL 170 -3.200 -2.350 -0.460 1.00 0.00
-ATOM 511 OW SOL 171 3.720 -5.740 -3.720 1.00 0.00
-ATOM 512 HW1 SOL 171 3.590 -4.810 -4.060 1.00 0.00
-ATOM 513 HW2 SOL 171 2.880 -6.260 -3.850 1.00 0.00
-ATOM 514 OW SOL 172 -2.480 -5.700 -5.730 1.00 0.00
-ATOM 515 HW1 SOL 172 -1.880 -5.670 -4.930 1.00 0.00
-ATOM 516 HW2 SOL 172 -3.230 -5.060 -5.600 1.00 0.00
-ATOM 517 OW SOL 173 -8.230 -7.640 6.960 1.00 0.00
-ATOM 518 HW1 SOL 173 -8.930 -8.110 7.500 1.00 0.00
-ATOM 519 HW2 SOL 173 -7.640 -8.320 6.530 1.00 0.00
-ATOM 520 OW SOL 174 -8.480 2.360 -8.910 1.00 0.00
-ATOM 521 HW1 SOL 174 -8.560 2.000 -9.840 1.00 0.00
-ATOM 522 HW2 SOL 174 -8.500 1.600 -8.260 1.00 0.00
-ATOM 523 OW SOL 175 5.900 -3.750 4.910 1.00 0.00
-ATOM 524 HW1 SOL 175 6.320 -4.330 4.210 1.00 0.00
-ATOM 525 HW2 SOL 175 5.460 -2.960 4.470 1.00 0.00
-ATOM 526 OW SOL 176 -1.530 3.850 -4.810 1.00 0.00
-ATOM 527 HW1 SOL 176 -0.800 4.540 -4.770 1.00 0.00
-ATOM 528 HW2 SOL 176 -1.250 3.100 -5.400 1.00 0.00
-ATOM 529 OW SOL 177 2.550 -5.140 2.900 1.00 0.00
-ATOM 530 HW1 SOL 177 1.590 -5.130 2.630 1.00 0.00
-ATOM 531 HW2 SOL 177 2.670 -4.610 3.740 1.00 0.00
-ATOM 532 OW SOL 178 1.050 -8.490 -1.360 1.00 0.00
-ATOM 533 HW1 SOL 178 0.280 -8.820 -0.820 1.00 0.00
-ATOM 534 HW2 SOL 178 1.900 -8.790 -0.940 1.00 0.00
-ATOM 535 OW SOL 179 6.720 2.030 -3.730 1.00 0.00
-ATOM 536 HW1 SOL 179 7.620 1.870 -4.130 1.00 0.00
-ATOM 537 HW2 SOL 179 6.800 2.080 -2.740 1.00 0.00
-ATOM 538 OW SOL 180 0.750 3.450 0.330 1.00 0.00
-ATOM 539 HW1 SOL 180 -0.170 3.170 0.040 1.00 0.00
-ATOM 540 HW2 SOL 180 1.060 4.220 -0.230 1.00 0.00
-ATOM 541 OW SOL 181 -4.220 8.560 -4.640 1.00 0.00
-ATOM 542 HW1 SOL 181 -4.790 9.080 -5.270 1.00 0.00
-ATOM 543 HW2 SOL 181 -3.260 8.680 -4.880 1.00 0.00
-ATOM 544 OW SOL 182 0.720 1.660 3.180 1.00 0.00
-ATOM 545 HW1 SOL 182 0.550 2.490 2.640 1.00 0.00
-ATOM 546 HW2 SOL 182 1.620 1.290 2.960 1.00 0.00
-ATOM 547 OW SOL 183 -6.790 -5.270 1.190 1.00 0.00
-ATOM 548 HW1 SOL 183 -7.780 -5.380 1.210 1.00 0.00
-ATOM 549 HW2 SOL 183 -6.450 -5.120 2.120 1.00 0.00
-ATOM 550 OW SOL 184 6.130 8.420 -4.310 1.00 0.00
-ATOM 551 HW1 SOL 184 6.690 9.230 -4.480 1.00 0.00
-ATOM 552 HW2 SOL 184 6.720 7.620 -4.280 1.00 0.00
-ATOM 553 OW SOL 185 -3.690 -0.950 -9.030 1.00 0.00
-ATOM 554 HW1 SOL 185 -3.360 -0.310 -9.720 1.00 0.00
-ATOM 555 HW2 SOL 185 -3.030 -1.010 -8.280 1.00 0.00
-ATOM 556 OW SOL 186 7.160 5.650 -1.540 1.00 0.00
-ATOM 557 HW1 SOL 186 7.350 6.300 -0.800 1.00 0.00
-ATOM 558 HW2 SOL 186 7.760 4.850 -1.450 1.00 0.00
-ATOM 559 OW SOL 187 -4.120 -6.420 -2.290 1.00 0.00
-ATOM 560 HW1 SOL 187 -4.210 -6.520 -1.300 1.00 0.00
-ATOM 561 HW2 SOL 187 -3.160 -6.490 -2.550 1.00 0.00
-ATOM 562 OW SOL 188 3.900 -1.210 -3.020 1.00 0.00
-ATOM 563 HW1 SOL 188 2.990 -0.800 -3.040 1.00 0.00
-ATOM 564 HW2 SOL 188 3.830 -2.150 -2.700 1.00 0.00
-ATOM 565 OW SOL 189 -1.880 8.830 -6.080 1.00 0.00
-ATOM 566 HW1 SOL 189 -2.150 7.940 -6.450 1.00 0.00
-ATOM 567 HW2 SOL 189 -1.870 9.510 -6.810 1.00 0.00
-ATOM 568 OW SOL 190 -6.370 3.250 4.490 1.00 0.00
-ATOM 569 HW1 SOL 190 -5.720 2.510 4.380 1.00 0.00
-ATOM 570 HW2 SOL 190 -6.170 3.750 5.330 1.00 0.00
-ATOM 571 OW SOL 191 5.940 7.450 6.520 1.00 0.00
-ATOM 572 HW1 SOL 191 6.440 8.300 6.330 1.00 0.00
-ATOM 573 HW2 SOL 191 5.060 7.470 6.040 1.00 0.00
-ATOM 574 OW SOL 192 -0.850 3.420 -2.200 1.00 0.00
-ATOM 575 HW1 SOL 192 -1.020 3.730 -3.140 1.00 0.00
-ATOM 576 HW2 SOL 192 -1.690 3.050 -1.820 1.00 0.00
-ATOM 577 OW SOL 193 -1.320 -9.280 -3.450 1.00 0.00
-ATOM 578 HW1 SOL 193 -0.940 -8.370 -3.300 1.00 0.00
-ATOM 579 HW2 SOL 193 -1.400 -9.450 -4.440 1.00 0.00
-ATOM 580 OW SOL 194 8.590 -4.880 0.160 1.00 0.00
-ATOM 581 HW1 SOL 194 8.130 -4.730 1.040 1.00 0.00
-ATOM 582 HW2 SOL 194 9.030 -4.030 -0.140 1.00 0.00
-ATOM 583 OW SOL 195 6.610 -0.720 -9.090 1.00 0.00
-ATOM 584 HW1 SOL 195 6.150 0.160 -9.220 1.00 0.00
-ATOM 585 HW2 SOL 195 7.600 -0.600 -9.160 1.00 0.00
-ATOM 586 OW SOL 196 -4.540 -0.110 -1.420 1.00 0.00
-ATOM 587 HW1 SOL 196 -5.500 -0.220 -1.690 1.00 0.00
-ATOM 588 HW2 SOL 196 -3.980 -0.780 -1.900 1.00 0.00
-ATOM 589 OW SOL 197 8.590 -9.060 8.610 1.00 0.00
-ATOM 590 HW1 SOL 197 9.130 -9.750 9.090 1.00 0.00
-ATOM 591 HW2 SOL 197 8.270 -8.370 9.270 1.00 0.00
-ATOM 592 OW SOL 198 -7.790 -8.780 0.870 1.00 0.00
-ATOM 593 HW1 SOL 198 -8.020 -8.250 0.050 1.00 0.00
-ATOM 594 HW2 SOL 198 -6.980 -9.340 0.680 1.00 0.00
-ATOM 595 OW SOL 199 -0.010 -2.930 8.510 1.00 0.00
-ATOM 596 HW1 SOL 199 -0.720 -3.050 7.810 1.00 0.00
-ATOM 597 HW2 SOL 199 0.000 -3.720 9.110 1.00 0.00
-ATOM 598 OW SOL 200 2.210 -5.480 -0.180 1.00 0.00
-ATOM 599 HW1 SOL 200 1.560 -6.210 -0.390 1.00 0.00
-ATOM 600 HW2 SOL 200 2.250 -5.340 0.800 1.00 0.00
-ATOM 601 OW SOL 201 0.790 -6.220 6.530 1.00 0.00
-ATOM 602 HW1 SOL 201 0.780 -6.690 7.410 1.00 0.00
-ATOM 603 HW2 SOL 201 1.610 -6.500 6.020 1.00 0.00
-ATOM 604 OW SOL 202 6.720 -4.710 -2.380 1.00 0.00
-ATOM 605 HW1 SOL 202 5.940 -5.210 -2.000 1.00 0.00
-ATOM 606 HW2 SOL 202 6.690 -3.760 -2.070 1.00 0.00
-ATOM 607 OW SOL 203 -0.380 1.920 -6.350 1.00 0.00
-ATOM 608 HW1 SOL 203 -0.420 1.020 -5.910 1.00 0.00
-ATOM 609 HW2 SOL 203 -0.350 1.810 -7.340 1.00 0.00
-ATOM 610 OW SOL 204 4.280 4.240 5.200 1.00 0.00
-ATOM 611 HW1 SOL 204 4.580 3.520 4.580 1.00 0.00
-ATOM 612 HW2 SOL 204 3.890 3.840 6.030 1.00 0.00
-ATOM 613 OW SOL 205 -1.570 -3.750 -7.580 1.00 0.00
-ATOM 614 HW1 SOL 205 -2.500 -4.000 -7.850 1.00 0.00
-ATOM 615 HW2 SOL 205 -1.310 -4.250 -6.760 1.00 0.00
-ATOM 616 OW SOL 206 3.170 5.470 -5.820 1.00 0.00
-ATOM 617 HW1 SOL 206 3.550 4.880 -5.100 1.00 0.00
-ATOM 618 HW2 SOL 206 3.570 5.210 -6.700 1.00 0.00
-ATOM 619 OW SOL 207 8.120 -2.760 6.870 1.00 0.00
-ATOM 620 HW1 SOL 207 8.440 -2.660 5.930 1.00 0.00
-ATOM 621 HW2 SOL 207 7.330 -3.380 6.890 1.00 0.00
-ATOM 622 OW SOL 208 -4.380 2.140 -7.500 1.00 0.00
-ATOM 623 HW1 SOL 208 -3.860 1.490 -6.950 1.00 0.00
-ATOM 624 HW2 SOL 208 -4.870 2.770 -6.890 1.00 0.00
-ATOM 625 OW SOL 209 -8.610 0.340 -7.080 1.00 0.00
-ATOM 626 HW1 SOL 209 -9.240 -0.380 -7.390 1.00 0.00
-ATOM 627 HW2 SOL 209 -7.680 -0.020 -7.080 1.00 0.00
-ATOM 628 OW SOL 210 7.700 -5.320 3.010 1.00 0.00
-ATOM 629 HW1 SOL 210 7.240 -6.190 3.180 1.00 0.00
-ATOM 630 HW2 SOL 210 8.610 -5.350 3.420 1.00 0.00
-ATOM 631 OW SOL 211 6.180 -2.950 -5.780 1.00 0.00
-ATOM 632 HW1 SOL 211 6.130 -2.130 -5.210 1.00 0.00
-ATOM 633 HW2 SOL 211 7.070 -2.980 -6.230 1.00 0.00
-ATOM 634 OW SOL 212 -5.100 0.520 1.680 1.00 0.00
-ATOM 635 HW1 SOL 212 -4.750 0.110 0.840 1.00 0.00
-ATOM 636 HW2 SOL 212 -6.000 0.140 1.880 1.00 0.00
-ATOM 637 OW SOL 213 -5.620 4.530 6.910 1.00 0.00
-ATOM 638 HW1 SOL 213 -6.210 5.330 6.950 1.00 0.00
-ATOM 639 HW2 SOL 213 -5.470 4.180 7.840 1.00 0.00
-ATOM 640 OW SOL 214 -2.690 2.210 8.820 1.00 0.00
-ATOM 641 HW1 SOL 214 -3.530 2.200 9.360 1.00 0.00
-ATOM 642 HW2 SOL 214 -2.670 3.040 8.260 1.00 0.00
-ATOM 643 OW SOL 215 0.390 -7.850 3.000 1.00 0.00
-ATOM 644 HW1 SOL 215 1.380 -7.960 2.910 1.00 0.00
-ATOM 645 HW2 SOL 215 -0.010 -8.710 3.320 1.00 0.00
-ATOM 646 OW SOL 216 8.750 -2.160 3.370 1.00 0.00
-ATOM 647 HW1 SOL 216 7.980 -2.510 2.830 1.00 0.00
-ATOM 648 HW2 SOL 216 8.430 -1.450 3.990 1.00 0.00
-END
+++ /dev/null
-#include "ffgmx.itp"
-#include "spc.itp"
-
-[ system ]
-Pure Water
-
-[ molecules ]
-SOL 216
-
endif (USE_VERSION_H)
target_link_libraries(libgromacs
${GMX_EXTRA_LIBRARIES} ${FFT_LIBRARIES} ${XML_LIBRARIES}
- ${THREAD_LIB})
+ ${THREAD_LIB} ${OpenMP_SHARED_LINKER_FLAGS})
set_target_properties(libgromacs PROPERTIES
OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
SOVERSION ${SOVERSION}
- INSTALL_NAME_DIR "${LIB_INSTALL_DIR}")
+ INSTALL_NAME_DIR "${LIB_INSTALL_DIR}"
+ COMPILE_FLAGS "${OpenMP_C_FLAGS}")
install(TARGETS libgromacs DESTINATION ${LIB_INSTALL_DIR} COMPONENT libraries)
}
#ifdef GMX_LIB_MPI
+ if (gmx_mpi_initialized())
{
int nnodes;
int noderank;
snew(cr,1);
- argv = *argv_ptr;
+ argv = argv_ptr ? *argv_ptr : NULL;
#if defined GMX_MPI && !defined GMX_THREAD_MPI
cr->sim_nodeid = gmx_setup(argc,argv,&cr->nnodes);
# Note that not all .c files are compiled directly: some of them
# are #included (some multiple times) from other source files.
set(THREAD_MPI_LIB_SOURCE
- alltoall.c reduce.c
+ alltoall.c reduce.c scan.c
barrier.c list.c reduce_fast.c
bcast.c lock.c scatter.c
collective.c once.c tmpi_init.c
#endif
+/* reduce ops: run a single iteration of a reduce operation on a, b -> dest */
+int tMPI_Reduce_run_op(void *dest, void *src_a, void *src_b,
+ tMPI_Datatype datatype, int count, tMPI_Op op,
+ tMPI_Comm comm);
/* and we need this prototype */
"Alltoall",
"Alltoallv",
"Reduce",
- "Allreduce"
+ "Allreduce",
+ "Scan"
};
TMPIFN_Reduce,
TMPIFN_Allreduce,
+ TMPIFN_Scan,
TMPIFN_Nfunctions
};
{
#ifdef TMPI_SET_AFFINITY
/* now set the affinity of the new thread */
- int ret;
-
pthread_mutex_lock( &(aff_init) );
ret=tMPI_Set_affinity(aff_thread_number++);
pthread_mutex_unlock( &(aff_init) );
#include "collective.h"
-
-/* run a single binary reduce operation on src_a and src_b, producing dest.
- dest and src_a may be identical */
-static int tMPI_Reduce_run_op(void *dest, void *src_a, void *src_b,
- tMPI_Datatype datatype, int count, tMPI_Op op,
- tMPI_Comm comm);
-
-
-static int tMPI_Reduce_run_op(void *dest, void *src_a, void *src_b,
- tMPI_Datatype datatype, int count, tMPI_Op op,
- tMPI_Comm comm)
+int tMPI_Reduce_run_op(void *dest, void *src_a, void *src_b,
+ tMPI_Datatype datatype, int count, tMPI_Op op,
+ tMPI_Comm comm)
{
tMPI_Op_fn fn=datatype->op_functions[op];
a=recvbuf;
b=(void*)tMPI_Atomic_ptr_get(&(comm->reduce_recvbuf[nbr]));
}
- /* here we check for overlapping buffers */
- if (a==b)
- {
- return tMPI_Error(comm, TMPI_ERR_XFER_BUF_OVERLAP);
- }
-
if ((ret=tMPI_Reduce_run_op(recvbuf, a, b, datatype,
count, op, comm)) != TMPI_SUCCESS)
return ret;
}
+
--- /dev/null
+/*
+This source code file is part of thread_mpi.
+Written by Sander Pronk, Erik Lindahl, and possibly others.
+
+Copyright (c) 2009, Sander Pronk, Erik Lindahl.
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+1) Redistributions of source code must retain the above copyright
+ notice, this list of conditions and the following disclaimer.
+2) Redistributions in binary form must reproduce the above copyright
+ notice, this list of conditions and the following disclaimer in the
+ documentation and/or other materials provided with the distribution.
+3) Neither the name of the copyright holders nor the
+ names of its contributors may be used to endorse or promote products
+ derived from this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY US ''AS IS'' AND ANY
+EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL WE BE LIABLE FOR ANY
+DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+
+If you want to redistribute modifications, please consider that
+scientific software is very special. Version control is crucial -
+bugs must be traceable. We will be happy to consider code for
+inclusion in the official distribution, but derived work should not
+be called official thread_mpi. Details are found in the README & COPYING
+files.
+*/
+
+#ifdef HAVE_TMPI_CONFIG_H
+#include "tmpi_config.h"
+#endif
+
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif
+
+
+#ifdef HAVE_UNISTD_H
+#include <unistd.h>
+#endif
+
+#include <errno.h>
+#include <stdlib.h>
+#include <stdio.h>
+#include <stdarg.h>
+#include <string.h>
+
+#include "impl.h"
+#include "collective.h"
+
+
+
+int tMPI_Scan(void* sendbuf, void* recvbuf, int count,
+ tMPI_Datatype datatype, tMPI_Op op, tMPI_Comm comm)
+{
+ struct tmpi_thread *cur=tMPI_Get_current();
+ int myrank=tMPI_Comm_seek_rank(comm, cur);
+ int N=tMPI_Comm_N(comm);
+ int prev=myrank - 1; /* my previous neighbor */
+ int next=myrank + 1; /* my next neighbor */
+
+#ifdef TMPI_PROFILE
+ tMPI_Profile_count_start(cur);
+#endif
+#ifdef TMPI_TRACE
+ tMPI_Trace_print("tMPI_Scan(%p, %p, %d, %p, %p, %p)",
+ sendbuf, recvbuf, count, datatype, op, comm);
+#endif
+ if (count==0)
+ return TMPI_SUCCESS;
+ if (!recvbuf)
+ {
+ return tMPI_Error(comm, TMPI_ERR_BUF);
+ }
+ if (sendbuf==TMPI_IN_PLACE)
+ {
+ sendbuf=recvbuf;
+ }
+
+ /* we set our send and recv buffers */
+ tMPI_Atomic_ptr_set(&(comm->reduce_sendbuf[myrank]),sendbuf);
+ tMPI_Atomic_ptr_set(&(comm->reduce_recvbuf[myrank]),recvbuf);
+
+ /* now wait for the previous rank to finish */
+ if (myrank > 0)
+ {
+ void *a, *b;
+ int ret;
+
+#if defined(TMPI_PROFILE) && defined(TMPI_CYCLE_COUNT)
+ tMPI_Profile_wait_start(cur);
+#endif
+ /* wait for the previous neighbor's data to be ready */
+ tMPI_Event_wait( &(comm->csync[myrank].events[prev]) );
+ tMPI_Event_process( &(comm->csync[myrank].events[prev]), 1);
+#if defined(TMPI_PROFILE) && defined(TMPI_CYCLE_COUNT)
+ tMPI_Profile_wait_stop(cur, TMPIWAIT_Reduce);
+#endif
+#ifdef TMPI_DEBUG
+ printf("%d: scanning with %d \n", myrank, prev, iteration);
+ fflush(stdout);
+#endif
+ /* now do the reduction */
+ if (prev > 0)
+ {
+ a = (void*)tMPI_Atomic_ptr_get(&(comm->reduce_recvbuf[prev]));
+ }
+ else
+ {
+ a = (void*)tMPI_Atomic_ptr_get(&(comm->reduce_sendbuf[prev]));
+ }
+ b = sendbuf;
+
+ if ((ret=tMPI_Reduce_run_op(recvbuf, a, b, datatype,
+ count, op, comm)) != TMPI_SUCCESS)
+ {
+ return ret;
+ }
+
+ /* signal to my previous neighbor that I'm done with the data */
+ tMPI_Event_signal( &(comm->csync[prev].events[prev]) );
+ }
+ else
+ {
+ if (sendbuf != recvbuf)
+ {
+ /* copy the data if this is rank 0, and not MPI_IN_PLACE */
+ memcpy(recvbuf, sendbuf, count*datatype->size);
+ }
+ }
+
+ if (myrank < N-1)
+ {
+ /* signal to my next neighbor that I have the data */
+ tMPI_Event_signal( &(comm->csync[next].events[myrank]) );
+ /* and wait for my next neighbor to finish */
+ tMPI_Event_wait( &(comm->csync[myrank].events[myrank]) );
+ tMPI_Event_process( &(comm->csync[myrank].events[myrank]), 1);
+ }
+
+
+#if defined(TMPI_PROFILE) && defined(TMPI_CYCLE_COUNT)
+ tMPI_Profile_wait_start(cur);
+#endif
+ /*tMPI_Barrier_wait( &(comm->barrier));*/
+#if defined(TMPI_PROFILE)
+ /*tMPI_Profile_wait_stop(cur, TMPIWAIT_Reduce);*/
+ tMPI_Profile_count_stop(cur, TMPIFN_Scan);
+#endif
+ return TMPI_SUCCESS;
+}
+
+
+
#include "resall.h"
#include "gen_ad.h"
+#define DIHEDRAL_WAS_SET_IN_RTP 0
+static gmx_bool was_dihedral_set_in_rtp(t_param *dih)
+{
+ return dih->c[MAXFORCEPARAM-1] == DIHEDRAL_WAS_SET_IN_RTP;
+}
+
typedef gmx_bool (*peq)(t_param *p1, t_param *p2);
static int acomp(const void *a1, const void *a2)
static int dcomp(const void *d1, const void *d2)
{
- t_param *p1,*p2;
- int dc;
+ t_param *p1,*p2;
+ int dc;
- p1=(t_param *)d1;
- p2=(t_param *)d2;
- /* First sort by J & K (the two central) atoms */
- if ((dc=(p1->AJ-p2->AJ))!=0)
- return dc;
- else if ((dc=(p1->AK-p2->AK))!=0)
- return dc;
- /* Then make sure to put rtp dihedrals before generated ones */
- else if (p1->c[MAXFORCEPARAM-1]==0 && p2->c[MAXFORCEPARAM-1]==NOTSET)
- return -1;
- else if (p1->c[MAXFORCEPARAM-1]==NOTSET && p2->c[MAXFORCEPARAM-1]==0)
- return 1;
- /* Finally, sort by I and J (two outer) atoms */
- else if ((dc=(p1->AI-p2->AI))!=0)
- return dc;
- else
- return (p1->AL-p2->AL);
+ p1=(t_param *)d1;
+ p2=(t_param *)d2;
+ /* First sort by J & K (the two central) atoms */
+ if ((dc=(p1->AJ-p2->AJ))!=0)
+ {
+ return dc;
+ }
+ else if ((dc=(p1->AK-p2->AK))!=0)
+ {
+ return dc;
+ }
+ /* Then make sure to put rtp dihedrals before generated ones */
+ else if (was_dihedral_set_in_rtp(p1) &&
+ !was_dihedral_set_in_rtp(p2))
+ {
+ return -1;
+ }
+ else if (!was_dihedral_set_in_rtp(p1) &&
+ was_dihedral_set_in_rtp(p2))
+ {
+ return 1;
+ }
+ /* Finally, sort by I and J (two outer) atoms */
+ else if ((dc=(p1->AI-p2->AI))!=0)
+ {
+ return dc;
+ }
+ else
+ {
+ return (p1->AL-p2->AL);
+ }
}
-static gmx_bool deq(t_param *p1, t_param *p2)
+
+static gmx_bool is_dihedral_on_same_bond(t_param *p1, t_param *p2)
{
if (((p1->AJ==p2->AJ) && (p1->AK==p2->AK)) ||
((p1->AJ==p2->AK) && (p1->AK==p2->AJ)))
}
-static gmx_bool remove_dih(t_param *p, int i, int np)
- /* check if dihedral p[i] should be removed */
-{
- gmx_bool bRem;
- int j;
-
- if (p[i].c[MAXFORCEPARAM-1]==NOTSET) {
- if (i>0)
- bRem = deq(&p[i],&p[i-1]);
- else
- bRem = FALSE;
- /* also remove p[i] if there is a dihedral on the same bond
- which has parameters set */
- j=i+1;
- while (!bRem && (j<np) && deq(&p[i],&p[j])) {
- bRem = (p[j].c[MAXFORCEPARAM-1] != NOTSET);
- j++;
- }
- } else
- bRem = FALSE;
-
- return bRem;
-}
-
static gmx_bool preq(t_param *p1, t_param *p2)
{
if ((p1->AI==p2->AI) && (p1->AJ==p2->AJ))
return nh;
}
-static void clean_dih(t_param *dih, int *ndih,t_param idih[],int nidih,
- t_atoms *atoms,gmx_bool bAlldih, gmx_bool bRemoveDih)
+/* Clean up the dihedrals (both generated and read from the .rtp
+ * file). */
+static void clean_dih(t_param *dih, int *ndih,t_param improper[],int nimproper,
+ t_atoms *atoms,gmx_bool bKeepAllGeneratedDihedrals,
+ gmx_bool bRemoveDihedralIfWithImproper)
{
- int i,j,k,l;
- int *index,nind;
- gmx_bool bIsSet,bKeep;
- int bestl,nh,minh;
+ int i,j,k,l;
+ int *index,nind;
- snew(index,*ndih+1);
- if (bAlldih) {
- fprintf(stderr,"Keeping all generated dihedrals\n");
- nind = *ndih;
- for(i=0; i<nind; i++)
- index[i] = i;
- index[nind] = *ndih;
- } else {
- /* Make an index of all dihedrals over each bond */
- nind = 0;
- for(i=0; i<*ndih; i++)
- if (!remove_dih(dih,i,*ndih))
- index[nind++]=i;
- index[nind] = *ndih;
- }
+ /* Construct the list of the indices of the dihedrals
+ * (i.e. generated or read) that might be kept. */
+ snew(index, *ndih+1);
+ if (bKeepAllGeneratedDihedrals)
+ {
+ fprintf(stderr,"Keeping all generated dihedrals\n");
+ nind = *ndih;
+ for(i = 0; i < nind; i++)
+ {
+ index[i] = i;
+ }
+ index[nind] = *ndih;
+ }
+ else
+ {
+ nind = 0;
+ /* Check if generated dihedral i should be removed. The
+ * dihedrals have been sorted by dcomp() above, so all those
+ * on the same two central atoms are together, with those from
+ * the .rtp file preceding those that were automatically
+ * generated. We remove the latter if the former exist. */
+ for(i = 0; i < *ndih; i++)
+ {
+ /* Keep the dihedrals that were defined in the .rtp file,
+ * and the dihedrals that were generated and different
+ * from the last one (whether it was generated or not). */
+ if (was_dihedral_set_in_rtp(&dih[i]) ||
+ 0 == i ||
+ !is_dihedral_on_same_bond(&dih[i],&dih[i-1]))
+ {
+ index[nind++] = i;
+ }
+ }
+ index[nind] = *ndih;
+ }
- /* if we don't want all dihedrals, we need to select the ones with the
- * fewest hydrogens
- */
-
- k=0;
- for(i=0; i<nind; i++) {
- bIsSet = (dih[index[i]].c[MAXFORCEPARAM-1] != NOTSET);
- bKeep = TRUE;
- if (!bIsSet && bRemoveDih)
- /* remove the dihedral if there is an improper on the same bond */
- for(j=0; (j<nidih) && bKeep; j++)
- bKeep = !deq(&dih[index[i]],&idih[j]);
-
- if (bKeep) {
- /* Now select the "fittest" dihedral:
- * the one with as few hydrogens as possible
- */
-
- /* Best choice to get dihedral from */
- bestl=index[i];
- if (!bAlldih && !bIsSet) {
- /* Minimum number of hydrogens for i and l atoms */
- minh=2;
- for(l=index[i]; (l<index[i+1]) && deq(&dih[index[i]],&dih[l]); l++) {
- if ((nh=n_hydro(dih[l].a,atoms->atomname)) < minh) {
- minh=nh;
- bestl=l;
- }
- if (minh == 0)
- break;
- }
- }
- if (k != bestl)
- cpparam(&(dih[k]),&dih[bestl]);
- k++;
+ k=0;
+ for(i=0; i<nind; i++)
+ {
+ gmx_bool bWasSetInRTP = was_dihedral_set_in_rtp(&dih[index[i]]);
+ gmx_bool bKeep = TRUE;
+ if (!bWasSetInRTP && bRemoveDihedralIfWithImproper)
+ {
+ /* Remove the dihedral if there is an improper on the same
+ * bond. */
+ for(j = 0; j < nimproper && bKeep; j++)
+ {
+ bKeep = !is_dihedral_on_same_bond(&dih[index[i]],&improper[j]);
+ }
+ }
+
+ if (bKeep)
+ {
+ /* If we don't want all dihedrals, we want to select the
+ * ones with the fewest hydrogens. Note that any generated
+ * dihedrals on the same bond as an .rtp dihedral may have
+ * been already pruned above in the construction of
+ * index[]. However, their parameters are still present,
+ * and l is looping over this dihedral and all of its
+ * pruned siblings. */
+ int bestl = index[i];
+ if (!bKeepAllGeneratedDihedrals && !bWasSetInRTP)
+ {
+ /* Minimum number of hydrogens for i and l atoms */
+ int minh = 2;
+ for(l = index[i];
+ (l < index[i+1] &&
+ is_dihedral_on_same_bond(&dih[index[i]],&dih[l]));
+ l++)
+ {
+ int nh = n_hydro(dih[l].a,atoms->atomname);
+ if (nh < minh)
+ {
+ minh=nh;
+ bestl=l;
+ }
+ if (0 == minh)
+ {
+ break;
+ }
+ }
+ }
+ if (k != bestl)
+ {
+ cpparam(&dih[k],&dih[bestl]);
+ }
+ k++;
+ }
}
- }
- for (i=k; i<*ndih; i++)
- strcpy(dih[i].s,"");
- *ndih = k;
+ for (i = k; i < *ndih; i++)
+ {
+ strcpy(dih[i].s,"");
+ }
+ *ndih = k;
- sfree(index);
+ sfree(index);
}
-static int get_impropers(t_atoms *atoms,t_hackblock hb[],t_param **idih,
+static int get_impropers(t_atoms *atoms,t_hackblock hb[],t_param **improper,
gmx_bool bAllowMissing)
{
char *a0;
- t_rbondeds *idihs;
- t_rbonded *hbidih;
- int nidih,i,j,k,r,start,ninc,nalloc;
+ t_rbondeds *impropers;
+ t_rbonded *hbimproper;
+ int nimproper,i,j,k,r,start,ninc,nalloc;
atom_id ai[MAXATOMLIST];
gmx_bool bStop;
ninc = 500;
nalloc = ninc;
- snew(*idih,nalloc);
+ snew(*improper,nalloc);
/* Add all the impropers from the residue database to the list. */
- nidih = 0;
+ nimproper = 0;
start = 0;
if (hb != NULL) {
for(i=0; (i<atoms->nres); i++) {
- idihs=&hb[i].rb[ebtsIDIHS];
- for(j=0; (j<idihs->nb); j++) {
+ impropers=&hb[i].rb[ebtsIDIHS];
+ for(j=0; (j<impropers->nb); j++) {
bStop=FALSE;
for(k=0; (k<4) && !bStop; k++) {
- ai[k] = search_atom(idihs->b[j].a[k],start,
+ ai[k] = search_atom(impropers->b[j].a[k],start,
atoms,
"improper",bAllowMissing);
if (ai[k] == NO_ATID)
bStop = TRUE;
}
if (!bStop) {
- if (nidih == nalloc) {
+ if (nimproper == nalloc) {
nalloc += ninc;
- srenew(*idih,nalloc);
+ srenew(*improper,nalloc);
}
/* Not broken out */
- set_p(&((*idih)[nidih]),ai,NULL,idihs->b[j].s);
- nidih++;
+ set_p(&((*improper)[nimproper]),ai,NULL,impropers->b[j].s);
+ nimproper++;
}
}
while ((start<atoms->nr) && (atoms->atom[start].resind == i))
}
}
- return nidih;
+ return nimproper;
}
static int nb_dist(t_nextnb *nnb,int ai,int aj)
}
}
-void gen_pad(t_nextnb *nnb, t_atoms *atoms, int nrexcl, gmx_bool bH14,
- t_params plist[], t_excls excls[], t_hackblock hb[],
- gmx_bool bAlldih, gmx_bool bRemoveDih, gmx_bool bAllowMissing)
+/* Generate pairs, angles and dihedrals from .rtp settings */
+void gen_pad(t_nextnb *nnb, t_atoms *atoms, t_restp rtp[],
+ t_params plist[], t_excls excls[], t_hackblock hb[],
+ gmx_bool bAllowMissing)
{
- t_param *ang,*dih,*pai,*idih;
+ t_param *ang,*dih,*pai,*improper;
t_rbondeds *hbang, *hbdih;
char **anm;
int res,minres,maxres;
int i,j,j1,k,k1,l,l1,m,n,i1,i2;
int ninc,maxang,maxdih,maxpai;
- int nang,ndih,npai,nidih,nbd;
+ int nang,ndih,npai,nimproper,nbd;
int nFound;
gmx_bool bFound,bExcl;
if (hb)
gen_excls(atoms,excls,hb,bAllowMissing);
- /* extract all i-j-k-l neighbours from nnb struct */
+ /* Extract all i-j-k-l neighbours from nnb struct to generate all
+ * angles and dihedrals. */
for(i=0; (i<nnb->nr); i++)
/* For all particles */
for(j=0; (j<nnb->nrexcl[i][1]); j++) {
/* Set the last parameter to be able to see
if the dihedral was in the rtp list.
*/
- dih[ndih].c[MAXFORCEPARAM-1] = 0;
+ dih[ndih].c[MAXFORCEPARAM-1] = DIHEDRAL_WAS_SET_IN_RTP;
nFound++;
ndih++;
/* Set the next direct in case the rtp contains
for(m=0; m<excls[i1].nr; m++)
bExcl = bExcl || excls[i1].e[m]==i2;
if (!bExcl) {
- if (bH14 || !(is_hydro(atoms,i1) && is_hydro(atoms,i2))) {
+ if (rtp[0].bGenerateHH14Interactions ||
+ !(is_hydro(atoms,i1) && is_hydro(atoms,i2))) {
if (npai == maxpai) {
maxpai += ninc;
srenew(pai,maxpai);
}
/* Get the impropers from the database */
- nidih = get_impropers(atoms,hb,&idih,bAllowMissing);
+ nimproper = get_impropers(atoms,hb,&improper,bAllowMissing);
/* Sort the impropers */
- sort_id(nidih,idih);
+ sort_id(nimproper,improper);
if (ndih > 0) {
- /* Remove dihedrals which are impropers
- and when bAlldih is not set remove multiple dihedrals over one bond.
- */
fprintf(stderr,"Before cleaning: %d dihedrals\n",ndih);
- clean_dih(dih,&ndih,idih,nidih,atoms,bAlldih,bRemoveDih);
+ clean_dih(dih,&ndih,improper,nimproper,atoms,
+ rtp[0].bKeepAllGeneratedDihedrals,
+ rtp[0].bRemoveDihedralIfWithImproper);
}
/* Now we have unique lists of angles and dihedrals
*/
cppar(ang, nang, plist,F_ANGLES);
cppar(dih, ndih, plist,F_PDIHS);
- cppar(idih,nidih,plist,F_IDIHS);
+ cppar(improper,nimproper,plist,F_IDIHS);
cppar(pai, npai, plist,F_LJ14);
/* Remove all exclusions which are within nrexcl */
- clean_excls(nnb,nrexcl,excls);
+ clean_excls(nnb,rtp[0].nrexcl,excls);
sfree(ang);
sfree(dih);
- sfree(idih);
+ sfree(improper);
sfree(pai);
}
{
int i;
- check_restp_type("all dihedrals",r0->bAlldih,r1->bAlldih);
+ check_restp_type("all dihedrals",r0->bKeepAllGeneratedDihedrals,r1->bKeepAllGeneratedDihedrals);
check_restp_type("nrexcl",r0->nrexcl,r1->nrexcl);
- check_restp_type("HH14",r0->HH14,r1->HH14);
- check_restp_type("remove dihedrals",r0->bRemoveDih,r1->bRemoveDih);
+ check_restp_type("HH14",r0->bGenerateHH14Interactions,r1->bGenerateHH14Interactions);
+ check_restp_type("remove dihedrals",r0->bRemoveDihedralIfWithImproper,r1->bRemoveDihedralIfWithImproper);
for(i=0; i<ebtsNR; i++)
{
init_nnb(&nnb,atoms->nr,4);
gen_nnb(&nnb,plist);
print_nnb(&nnb,"NNB");
- gen_pad(&nnb,atoms,restp[0].nrexcl,restp[0].HH14,
- plist,excls,hb,restp[0].bAlldih,restp[0].bRemoveDih,
- bAllowMissing);
+ gen_pad(&nnb,atoms,restp,plist,excls,hb,bAllowMissing);
done_nnb(&nnb);
/* Make CMAP */
adress->refs[i]=strtod(ptr1[i],NULL);
for( ;(i<DIM); i++) /*remaining undefined components of the vector set to zero*/
adress->refs[i]=0;
+
+ *ninp_p = ninp;
+ *inp_p = inp;
}
void do_adress_index(t_adress *adress, gmx_groups_t *groups,char **gnames,t_grpopts *opts,warninp_t wi){
if (ir->bAdress && ir->epc != epcNO){
warning_error(wi,"AdresS simulation does not support pressure coupling");
}
- if (ir->bAdress && (EEL_PME(ir->coulombtype))){
+ if (ir->bAdress && (EEL_FULL(ir->coulombtype))){
warning_error(wi,"AdresS simulation does not support long-range electrostatics");
- }
+ }
}
t_pbc pbc;
int ndim,g,m;
double t_start,tinvrate;
- real lambda;
+ real lambda=0;
rvec init;
dvec dr,dev;
/* need to pass in the correct masses if free energy is on*/
- lambda = ir->fepvals->all_lambda[efptMASS][ir->fepvals->init_fep_state];
+ if (ir->efep)
+ {
+ lambda = ir->fepvals->all_lambda[efptMASS][ir->fepvals->init_fep_state];
+ }
init_pull(NULL,ir,0,NULL,mtop,NULL,oenv,lambda,FALSE,0);
md = init_mdatoms(NULL,mtop,ir->efep);
atoms2md(mtop,ir,0,NULL,0,mtop->natoms,md);
memset((void *)rrtp, 0, sizeof(t_restp));
}
+/* print all the ebtsNR type numbers */
+void print_resall_header(FILE *out, t_restp rtp[])
+{
+ fprintf(out,"[ bondedtypes ]\n");
+ fprintf(out,"; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 remove_dih\n");
+ fprintf(out," %5d %6d %9d %9d %14d %14d %14d %14d\n\n",
+ rtp[0].rb[0].type,
+ rtp[0].rb[1].type,
+ rtp[0].rb[2].type,
+ rtp[0].rb[3].type,
+ rtp[0].bKeepAllGeneratedDihedrals,
+ rtp[0].nrexcl,
+ rtp[0].bGenerateHH14Interactions,
+ rtp[0].bRemoveDihedralIfWithImproper);
+}
+
+void print_resall(FILE *out, int nrtp, t_restp rtp[],
+ gpp_atomtype_t atype)
+{
+ int i,bt;
+
+ if (nrtp == 0) {
+ return;
+ }
+
+ print_resall_header(out, rtp);
+
+ for(i=0; i<nrtp; i++) {
+ if (rtp[i].natom > 0) {
+ print_resatoms(out,atype,&rtp[i]);
+ for(bt=0; bt<ebtsNR; bt++)
+ print_resbondeds(out,bt,&rtp[i]);
+ }
+ }
+}
+
void read_resall(char *rrdb, int *nrtpptr, t_restp **rtp,
gpp_atomtype_t atype, t_symtab *tab,
gmx_bool bAllowOverrideRTP)
char filebase[STRLEN],*ptr,line[STRLEN],header[STRLEN];
int i,nrtp,maxrtp,bt,nparam;
int dum1,dum2,dum3;
- t_restp *rrtp;
+ t_restp *rrtp, *header_settings;
gmx_bool bNextResidue,bError;
- int bts[ebtsNR];
- gmx_bool bAlldih;
- int nrexcl;
- gmx_bool HH14;
- gmx_bool bRemoveDih;
int firstrtp;
fflib_filename_base(rrdb,filebase,STRLEN);
fprintf(debug," %10s",btsNames[i]);
fprintf(debug,"\n");
}
+ snew(header_settings, 1);
/* these bonded parameters will overwritten be when *
* there is a [ bondedtypes ] entry in the .rtp file */
- bts[ebtsBONDS] = 1; /* normal bonds */
- bts[ebtsANGLES] = 1; /* normal angles */
- bts[ebtsPDIHS] = 1; /* normal dihedrals */
- bts[ebtsIDIHS] = 2; /* normal impropers */
- bts[ebtsEXCLS] = 1; /* normal exclusions */
- bts[ebtsCMAP] = 1; /* normal cmap torsions */
-
- bAlldih = FALSE;
- nrexcl = 3;
- HH14 = TRUE;
- bRemoveDih = TRUE;
+ header_settings->rb[ebtsBONDS].type = 1; /* normal bonds */
+ header_settings->rb[ebtsANGLES].type = 1; /* normal angles */
+ header_settings->rb[ebtsPDIHS].type = 1; /* normal dihedrals */
+ header_settings->rb[ebtsIDIHS].type = 2; /* normal impropers */
+ header_settings->rb[ebtsEXCLS].type = 1; /* normal exclusions */
+ header_settings->rb[ebtsCMAP].type = 1; /* normal cmap torsions */
+
+ header_settings->bKeepAllGeneratedDihedrals = FALSE;
+ header_settings->nrexcl = 3;
+ header_settings->bGenerateHH14Interactions = TRUE;
+ header_settings->bRemoveDihedralIfWithImproper = TRUE;
/* Column 5 & 6 aren't really bonded types, but we include
* them here to avoid introducing a new section:
- * Column 5: 1 means generate all dihedrals, 0 not.
+ * Column 5 : This controls the generation of dihedrals from the bonding.
+ * All possible dihedrals are generated automatically. A value of
+ * 1 here means that all these are retained. A value of
+ * 0 here requires generated dihedrals be removed if
+ * * there are any dihedrals on the same central atoms
+ * specified in the residue topology, or
+ * * there are other identical generated dihedrals
+ * sharing the same central atoms, or
+ * * there are other generated dihedrals sharing the
+ * same central bond that have fewer hydrogen atoms
* Column 6: Number of bonded neighbors to exclude.
- * Coulmn 7: Generate 1,4 interactions between pairs of hydrogens
- * Column 8: Remove impropers over the same bond as a proper dihedral
+ * Column 7: Generate 1,4 interactions between two hydrogen atoms
+ * Column 8: Remove proper dihedrals if centered on the same bond
+ * as an improper dihedral
*/
-
get_a_line(in,line,STRLEN);
if (!get_header(line,header))
gmx_fatal(FARGS,"in .rtp file at line:\n%s\n",line);
if (gmx_strncasecmp("bondedtypes",header,5)==0) {
get_a_line(in,line,STRLEN);
if ((nparam=sscanf(line,"%d %d %d %d %d %d %d %d",
- &bts[ebtsBONDS],&bts[ebtsANGLES],
- &bts[ebtsPDIHS],&bts[ebtsIDIHS],
- &dum1,&nrexcl,&dum2,&dum3)) < 4 )
+ &header_settings->rb[ebtsBONDS].type,&header_settings->rb[ebtsANGLES].type,
+ &header_settings->rb[ebtsPDIHS].type,&header_settings->rb[ebtsIDIHS].type,
+ &dum1,&header_settings->nrexcl,&dum2,&dum3)) < 4 )
{
- gmx_fatal(FARGS,"need at least 4 (up to 8) parameters in .rtp file at line:\n%s\n",line);
+ gmx_fatal(FARGS,"need 4 to 8 parameters in the header of .rtp file %s at line:\n%s\n", rrdb, line);
}
- bAlldih = (dum1 != 0);
- HH14 = (dum2 != 0);
- bRemoveDih = (dum3 != 0);
+ header_settings->bKeepAllGeneratedDihedrals = (dum1 != 0);
+ header_settings->bGenerateHH14Interactions = (dum2 != 0);
+ header_settings->bRemoveDihedralIfWithImproper = (dum3 != 0);
get_a_line(in,line,STRLEN);
if(nparam<5) {
fprintf(stderr,"Using default: not generating all possible dihedrals\n");
- bAlldih = FALSE;
+ header_settings->bKeepAllGeneratedDihedrals = FALSE;
}
if(nparam<6) {
fprintf(stderr,"Using default: excluding 3 bonded neighbors\n");
- nrexcl = 3;
+ header_settings->nrexcl = 3;
}
if(nparam<7) {
fprintf(stderr,"Using default: generating 1,4 H--H interactions\n");
- HH14 = TRUE;
+ header_settings->bGenerateHH14Interactions = TRUE;
}
if(nparam<8) {
- fprintf(stderr,"Using default: removing impropers on same bond as a proper\n");
- bRemoveDih = TRUE;
+ fprintf(stderr,"Using default: removing proper dihedrals found on the same bond as a proper dihedral\n");
+ header_settings->bRemoveDihedralIfWithImproper = TRUE;
}
} else {
fprintf(stderr,
"Reading .rtp file without '[ bondedtypes ]' directive,\n"
- "Will proceed as if the entry\n"
- "\n"
- "\n[ bondedtypes ]"
- "\n; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 remove_dih"
- "\n %3d %3d %3d %3d %3d %3d %3d %3d"
- "\n"
- "was present at the beginning of %s",
- bts[0],bts[1],bts[2],bts[3], bAlldih ? 1 : 0,nrexcl,HH14,bRemoveDih,rrdb);
+ "Will proceed as if the entry was:\n");
+ print_resall_header(stderr, header_settings);
}
/* We don't know the current size of rrtp, but simply realloc immediately */
nrtp = *nrtpptr;
maxrtp+=100;
srenew(rrtp,maxrtp);
}
- clear_t_restp(&rrtp[nrtp]);
+
+ /* Initialise rtp entry structure */
+ rrtp[nrtp] = *header_settings;
if (!get_header(line,header))
gmx_fatal(FARGS,"in .rtp file at line:\n%s\n",line);
rrtp[nrtp].resname = strdup(header);
rrtp[nrtp].filebase = strdup(filebase);
- /* Set the bonded types */
- rrtp[nrtp].bAlldih = bAlldih;
- rrtp[nrtp].nrexcl = nrexcl;
- rrtp[nrtp].HH14 = HH14;
- rrtp[nrtp].bRemoveDih = bRemoveDih;
- for(i=0; i<ebtsNR; i++) {
- rrtp[nrtp].rb[i].type = bts[i];
- }
-
get_a_line(in,line,STRLEN);
bError=FALSE;
bNextResidue=FALSE;
*rtp = rrtp;
}
-void print_resall(FILE *out, int nrtp, t_restp rtp[],
- gpp_atomtype_t atype)
-{
- int i,bt;
-
- if (nrtp == 0) {
- return;
- }
-
- /* print all the ebtsNR type numbers */
- fprintf(out,"[ bondedtypes ]\n");
- fprintf(out,"; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 remove_dih\n");
- fprintf(out," %5d %6d %9d %9d %14d %14d %14d %14d\n\n",
- rtp[0].rb[0].type,
- rtp[0].rb[1].type,
- rtp[0].rb[2].type,
- rtp[0].rb[3].type,
- rtp[0].bAlldih,rtp[0].nrexcl,rtp[0].HH14,rtp[0].bRemoveDih);
-
- for(i=0; i<nrtp; i++) {
- if (rtp[i].natom > 0) {
- print_resatoms(out,atype,&rtp[i]);
- for(bt=0; bt<ebtsNR; bt++)
- print_resbondeds(out,bt,&rtp[i]);
- }
- }
-}
-
/************************************************************
*
* SEARCH ROUTINES
#include <stdio.h>
#include <math.h>
+#include <assert.h>
#include <string.h>
#include "vsite_parm.h"
#include "smalloc.h"
if ( bKeep ) {
if(debug)fprintf(debug," keeping");
/* now copy the bond to the new array */
- memcpy(&(ps->param[kept_i]),
- &(ps->param[i]),(size_t)sizeof(ps->param[0]));
+ ps->param[kept_i] = ps->param[i];
kept_i++;
} else if (IS_CHEMBOND(cftype)) {
srenew(plist[F_CONNBONDS].param,plist[F_CONNBONDS].nr+1);
- memcpy(&(plist[F_CONNBONDS].param[plist[F_CONNBONDS].nr]),
- &(ps->param[i]),(size_t)sizeof(plist[F_CONNBONDS].param[0]));
+ plist[F_CONNBONDS].param[plist[F_CONNBONDS].nr] = ps->param[i];
plist[F_CONNBONDS].nr++;
nconverted++;
} else
}
if ( bKeep ) {
- /* now copy the angle to the new array */
- memcpy(&(ps->param[kept_i]),
- &(ps->param[i]),(size_t)sizeof(ps->param[0]));
- kept_i++;
+ /* now copy the angle to the new array */
+ ps->param[kept_i] = ps->param[i];
+ kept_i++;
}
}
{
int ftype,i,parnr,k,l,m,n,nvsite,kept_i,vsnral;
atom_id atom,constr;
- atom_id vsiteatoms[3];
+ atom_id vsiteatoms[4];
gmx_bool bKeep,bUsed,bPresent;
t_params *ps;
if (nvsite==1) {
/* store construction atoms of first vsite */
vsnral=NRAL(pindex[atom].ftype)-1;
+ assert(vsnral<=4);
for(m=0; (m<vsnral); m++)
vsiteatoms[m]=
plist[pindex[atom].ftype].param[pindex[atom].parnr].a[m+1];
}
if ( bKeep ) {
- memcpy(&(ps->param[kept_i]),
- &(ps->param[i]),(size_t)sizeof(ps->param[0]));
- kept_i++;
+ ps->param[kept_i] = ps->param[i];
+ kept_i++;
}
}
* Should be called at every domain decomposition. */
void do_flood(FILE *log, t_commrec *cr, rvec x[],rvec force[], gmx_edsam_t ed,
- matrix box, gmx_large_int_t step);
+ matrix box, gmx_large_int_t step, gmx_bool bNS);
/* Flooding - called from do_force() */
#ifdef __cplusplus
void generate_excls(t_nextnb *nnb, int nrexcl, t_excls excls[]);
void clean_excls(t_nextnb *nnb, int nrexcl, t_excls excls[]);
-void gen_pad(t_nextnb *nnb, t_atoms *atoms, int nrexcl, gmx_bool bH14,
- t_params plist[], t_excls excls[], t_hackblock hb[],
- gmx_bool bAlldih, gmx_bool bRemoveDih, gmx_bool bAllowMissing);
+void gen_pad(t_nextnb *nnb, t_atoms *atoms, t_restp rtp[],
+ t_params plist[], t_excls excls[], t_hackblock hb[],
+ gmx_bool bAllowMissing);
#ifdef __cplusplus
}
char ***atomname;
int *cgnr;
/* Bonded interaction setup */
- gmx_bool bAlldih;
+ gmx_bool bKeepAllGeneratedDihedrals;
int nrexcl;
- gmx_bool HH14;
- gmx_bool bRemoveDih;
+ gmx_bool bGenerateHH14Interactions;
+ gmx_bool bRemoveDihedralIfWithImproper;
/* list of bonded interactions to add */
t_rbondeds rb[ebtsNR];
} t_restp;
typedef struct tmpi_status_ MPI_Status;
/* data types */
typedef struct tmpi_datatype_ *MPI_Datatype;
+/* reduce operations */
+typedef tMPI_Op MPI_Op;
+
#define MPI_CHAR TMPI_CHAR
#define MPI_Reduce tMPI_Reduce
#define MPI_Allreduce tMPI_Allreduce
+#define MPI_Scan tMPI_Scan
#ifdef __cplusplus
} /* closing extern "C" */
\param[in] sendbuf The operand parameters. Any process may specify
TMPI_IN_PLACE, in which case recvbuf will hold
the operand parameters for that process.
- \param[out] recvbuf The result buffer.
+ \param[in,out] recvbuf The result buffer.
\param[in] count The number of items to do operation on.
\param[in] datatype The data type of the items.
\param[in] op The operation to perform.
int tMPI_Reduce_fast(void* sendbuf, void* recvbuf, int count,
tMPI_Datatype datatype, tMPI_Op op, int root,
tMPI_Comm comm);
+
+/** Do a partial reduce operation, based on rank: the results of the
+ reduction operation of ranks 0 - i will be put in the recvbuf of
+ rank i.
+
+ Collective function.
+
+ \param[in] sendbuf The operand parameters. All ranks may specify
+ TMPI_IN_PLACE, in which case recvbuf will hold
+ the operand parameters.
+ \param[in,out] recvbuf The result buffer.
+ \param[in] count The number of items to do operation on.
+ \param[in] datatype The data type of the items.
+ \param[in] op The operation to perform.
+ \param[in] comm The communicator.
+
+ \return TMPI_SUCCESS on success, TMPI_FAILURE on failure. */
+int tMPI_Scan(void* sendbuf, void* recvbuf, int count,
+ tMPI_Datatype datatype, tMPI_Op op, tMPI_Comm comm);
+
+
/*! \} */
fprintf(fplog,"\nStep %s:\n",gmx_step_str(step,buf));
if (bHaveLimitdAndCMOld)
{
- fprintf(fplog,"The charge group starting at atom %d moved than the distance allowed by the domain decomposition (%f) in direction %c\n",
+ fprintf(fplog,"The charge group starting at atom %d moved more than the distance allowed by the domain decomposition (%f) in direction %c\n",
ddglatnr(dd,dd->cgindex[cg]),limitd,dim2char(dim));
}
else
if (dim >= npbcdim && dd->nc[dim] > 2)
{
/* No pbc in this dim and more than one domain boundary.
- * We to a separate check if a charge did not move too far.
+ * We do a separate check if a charge group didn't move too far.
*/
if (((flag & DD_FLAG_FW(d)) &&
- comm->vbuf.v[buf_pos][d] > cell_x1[dim]) ||
+ comm->vbuf.v[buf_pos][dim] > cell_x1[dim]) ||
((flag & DD_FLAG_BW(d)) &&
- comm->vbuf.v[buf_pos][d] < cell_x0[dim]))
+ comm->vbuf.v[buf_pos][dim] < cell_x0[dim]))
{
- cg_move_error(fplog,dd,step,cg,d,
+ cg_move_error(fplog,dd,step,cg,dim,
(flag & DD_FLAG_FW(d)) ? 1 : 0,
FALSE,0,
comm->vbuf.v[buf_pos],
comm->vbuf.v[buf_pos],
- comm->vbuf.v[buf_pos][d]);
+ comm->vbuf.v[buf_pos][dim]);
}
}
t_edpar *edi,
gmx_large_int_t step,
matrix box,
- t_commrec *cr)
+ t_commrec *cr,
+ gmx_bool bNS) /* Are we in a neighbor searching step? */
{
int i;
matrix rotmat; /* rotation matrix */
buf=edi->buf->do_edsam;
+
/* Broadcast the positions of the AVERAGE structure such that they are known on
* every processor. Each node contributes its local positions x and stores them in
* the collective ED array buf->xcoll */
- communicate_group_positions(cr, buf->xcoll, buf->shifts_xcoll, buf->extra_shifts_xcoll, buf->bUpdateShifts, x,
+ communicate_group_positions(cr, buf->xcoll, buf->shifts_xcoll, buf->extra_shifts_xcoll, bNS, x,
edi->sav.nr, edi->sav.nr_loc, edi->sav.anrs_loc, edi->sav.c_ind, edi->sav.x_old, box);
/* Only assembly REFERENCE positions if their indices differ from the average ones */
if (!edi->bRefEqAv)
- communicate_group_positions(cr, buf->xc_ref, buf->shifts_xc_ref, buf->extra_shifts_xc_ref, buf->bUpdateShifts, x,
+ communicate_group_positions(cr, buf->xc_ref, buf->shifts_xc_ref, buf->extra_shifts_xc_ref, bNS, x,
edi->sref.nr, edi->sref.nr_loc, edi->sref.anrs_loc, edi->sref.c_ind, edi->sref.x_old, box);
/* If bUpdateShifts was TRUE, the shifts have just been updated in get_positions.
rvec force[], /* forcefield forces, to these the flooding forces are added */
gmx_edsam_t ed, /* ed data structure contains all ED and flooding datasets */
matrix box, /* the box */
- gmx_large_int_t step) /* The relative time step since ir->init_step is already subtracted */
+ gmx_large_int_t step, /* The relative time step since ir->init_step is already subtracted */
+ gmx_bool bNS) /* Are we in a neighbor searching step? */
{
t_edpar *edi;
{
/* Call flooding for one matrix */
if (edi->flood.vecs.neig)
- do_single_flood(ed->edo,x,force,edi,step,box,cr);
+ do_single_flood(ed->edo,x,force,edi,step,box,cr,bNS);
edi = edi->next_edi;
}
}
/* allocate space for reference positions and read them */
snew(edi->sref.anrs,edi->sref.nr);
snew(edi->sref.x ,edi->sref.nr);
- if (PAR(cr))
- snew(edi->sref.x_old,edi->sref.nr);
+ snew(edi->sref.x_old,edi->sref.nr);
edi->sref.sqrtm =NULL;
read_edx(in,edi->sref.nr,edi->sref.anrs,edi->sref.x);
edi->sav.nr=read_checked_edint(in,"NAV");
snew(edi->sav.anrs,edi->sav.nr);
snew(edi->sav.x ,edi->sav.nr);
- if (PAR(cr))
- snew(edi->sav.x_old,edi->sav.nr);
+ snew(edi->sav.x_old,edi->sav.nr);
read_edx(in,edi->sav.nr,edi->sav.anrs,edi->sav.x);
/* Check if the same atom indices are used for reference and average positions */
* umbrella sampling simulations. */
static void copyEvecReference(t_eigvec* floodvecs)
{
- int i;
+ int i;
+
+ if (NULL==floodvecs->refproj0)
+ snew(floodvecs->refproj0, floodvecs->neig);
- for (i=0; i<floodvecs->neig; i++)
- {
- floodvecs->refproj0[i] = floodvecs->refproj[i];
- }
+ for (i=0; i<floodvecs->neig; i++)
+ {
+ floodvecs->refproj0[i] = floodvecs->refproj[i];
+ }
}
{
t_edpar *edi = NULL; /* points to a single edi data set */
int numedis=0; /* keep track of the number of ED data sets in edi file */
- int i,nr_edi;
+ int i,nr_edi,avindex;
rvec *x_pbc = NULL; /* positions of the whole MD system with pbc removed */
rvec *xfit = NULL; /* the positions which will be fitted to the reference structure */
rvec *xstart = NULL; /* the positions which are subject to ED sampling */
{
copy_rvec(x_pbc[edi->sref.anrs[i]], xfit[i]);
- /* Save the sref positions such that in the next time step the molecule can
- * be made whole again (in the parallel case) */
- if (PAR(cr))
- copy_rvec(xfit[i], edi->sref.x_old[i]);
+ /* Save the sref positions such that in the next time step we can make the ED group whole
+ * in case any of the atoms do not have the correct PBC representation */
+ copy_rvec(xfit[i], edi->sref.x_old[i]);
}
/* Extract the positions of the atoms subject to ED sampling */
{
copy_rvec(x_pbc[edi->sav.anrs[i]], xstart[i]);
- /* Save the sav positions such that in the next time step the molecule can
- * be made whole again (in the parallel case) */
- if (PAR(cr))
- copy_rvec(xstart[i], edi->sav.x_old[i]);
+ /* Save the sav positions such that in the next time step we can make the ED group whole
+ * in case any of the atoms do not have the correct PBC representation */
+ copy_rvec(xstart[i], edi->sav.x_old[i]);
}
/* Make the fit to the REFERENCE structure, get translation and rotation */
/* calculate initial projections */
project(xstart, edi);
+ /* For the target and origin structure both a reference (fit) and an
+ * average structure can be provided in make_edi. If both structures
+ * are the same, make_edi only stores one of them in the .edi file.
+ * If they differ, first the fit and then the average structure is stored
+ * in star (or sor), thus the number of entries in star/sor is
+ * (n_fit + n_av) with n_fit the size of the fitting group and n_av
+ * the size of the average group. */
+
/* process target structure, if required */
if (edi->star.nr > 0)
{
fprintf(stderr, "ED: Fitting target structure to reference structure\n");
+
/* get translation & rotation for fit of target structure to reference structure */
fit_to_reference(edi->star.x, fit_transvec, fit_rotmat, edi);
/* do the fit */
- translate_and_rotate(edi->star.x, edi->sav.nr, fit_transvec, fit_rotmat);
- rad_project(edi, edi->star.x, &edi->vecs.radcon, cr);
+ translate_and_rotate(edi->star.x, edi->star.nr, fit_transvec, fit_rotmat);
+ if (edi->star.nr == edi->sav.nr)
+ {
+ avindex = 0;
+ }
+ else /* edi->star.nr = edi->sref.nr + edi->sav.nr */
+ {
+ /* The last sav.nr indices of the target structure correspond to
+ * the average structure, which must be projected */
+ avindex = edi->star.nr - edi->sav.nr;
+ }
+ rad_project(edi, &edi->star.x[avindex], &edi->vecs.radcon, cr);
} else
rad_project(edi, xstart, &edi->vecs.radcon, cr);
/* process structure that will serve as origin of expansion circle */
if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
fprintf(stderr, "ED: Setting center of flooding potential (0 = average structure)\n");
+
if (edi->sori.nr > 0)
{
fprintf(stderr, "ED: Fitting origin structure to reference structure\n");
+
/* fit this structure to reference structure */
fit_to_reference(edi->sori.x, fit_transvec, fit_rotmat, edi);
/* do the fit */
- translate_and_rotate(edi->sori.x, edi->sav.nr, fit_transvec, fit_rotmat);
- rad_project(edi, edi->sori.x, &edi->vecs.radacc, cr);
- rad_project(edi, edi->sori.x, &edi->vecs.radfix, cr);
+ translate_and_rotate(edi->sori.x, edi->sori.nr, fit_transvec, fit_rotmat);
+ if (edi->sori.nr == edi->sav.nr)
+ {
+ avindex = 0;
+ }
+ else /* edi->sori.nr = edi->sref.nr + edi->sav.nr */
+ {
+ /* For the projection, we need the last sav.nr indices of sori */
+ avindex = edi->sori.nr - edi->sav.nr;
+ }
+
+ rad_project(edi, &edi->sori.x[avindex], &edi->vecs.radacc, cr);
+ rad_project(edi, &edi->sori.x[avindex], &edi->vecs.radfix, cr);
if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
{
fprintf(stderr, "ED: The ORIGIN structure will define the flooding potential center.\n");
/* Set center of flooding potential to the ORIGIN structure */
- rad_project(edi, edi->sori.x, &edi->flood.vecs, cr);
+ rad_project(edi, &edi->sori.x[avindex], &edi->flood.vecs, cr);
/* We already know that no (moving) reference position was provided,
* therefore we can overwrite refproj[0]*/
copyEvecReference(&edi->flood.vecs);
* the collective buf->xcoll array. Note that for edinr > 1
* xs could already have been modified by an earlier ED */
- communicate_group_positions(cr, buf->xcoll, buf->shifts_xcoll, buf->extra_shifts_xcoll, buf->bUpdateShifts, xs,
+ communicate_group_positions(cr, buf->xcoll, buf->shifts_xcoll, buf->extra_shifts_xcoll, PAR(cr) ? buf->bUpdateShifts : TRUE, xs,
edi->sav.nr, edi->sav.nr_loc, edi->sav.anrs_loc, edi->sav.c_ind, edi->sav.x_old, box);
#ifdef DEBUG_ED
#endif
/* Only assembly reference positions if their indices differ from the average ones */
if (!edi->bRefEqAv)
- communicate_group_positions(cr, buf->xc_ref, buf->shifts_xc_ref, buf->extra_shifts_xc_ref, buf->bUpdateShifts, xs,
+ communicate_group_positions(cr, buf->xc_ref, buf->shifts_xc_ref, buf->extra_shifts_xc_ref, PAR(cr) ? buf->bUpdateShifts : TRUE, xs,
edi->sref.nr, edi->sref.nr_loc, edi->sref.anrs_loc, edi->sref.c_ind, edi->sref.x_old, box);
- /* If bUpdateShifts was TRUE then the shifts have just been updated in get_positions.
- * We do not need to uptdate the shifts until the next NS step */
+ /* If bUpdateShifts was TRUE then the shifts have just been updated in communicate_group_positions.
+ * We do not need to update the shifts until the next NS step. Note that dd_make_local_ed_indices
+ * set bUpdateShifts=TRUE in the parallel case. */
buf->bUpdateShifts = FALSE;
/* Now all nodes have all of the ED positions in edi->sav->xcoll,
rvec *xcoll, /* OUT: Collective array of positions */
ivec *shifts, /* IN+OUT: Collective array of shifts for xcoll */
ivec *extra_shifts, /* BUF: Extra shifts since last time step */
- const gmx_bool bNS, /* IN: NS step, the shifts have changed */
+ const gmx_bool bNS, /* IN: NS step, the shifts have changed */
rvec *x_loc, /* IN: Local positions on this node */
const int nr, /* IN: Total number of atoms in the group */
const int nr_loc, /* IN: Local number of atoms in the group */
{
/* Add the arrays from all nodes together */
gmx_sum(nr*3, xcoll[0], cr);
+ }
+ /* To make the group whole, start with a whole group and each
+ * step move the assembled positions at closest distance to the positions
+ * from the last step. First shift the positions with the saved shift
+ * vectors (these are 0 when this routine is called for the first time!) */
+ shift_positions_group(box, xcoll, shifts, nr);
+
+ /* Now check if some shifts changed since the last step.
+ * This only needs to be done when the shifts are expected to have changed,
+ * i.e. after neighboursearching */
+ if (bNS)
+ {
+ get_shifts_group(3, box, xcoll, nr, xcoll_old, extra_shifts);
- /* To make the group whole, start with a whole group and each
- * step move the assembled positions at closest distance to the positions
- * from the last step. First shift the positions with the saved shift
- * vectors (these are 0 when this routine is called for the first time!) */
- shift_positions_group(box, xcoll, shifts, nr);
-
- /* Now check if some shifts changed since the last step.
- * This only needs to be done when the shifts are expected to have changed,
- * i.e. after neighboursearching */
- if (bNS)
+ /* Shift with the additional shifts such that we get a whole group now */
+ shift_positions_group(box, xcoll, extra_shifts, nr);
+
+ /* Add the shift vectors together for the next time step */
+ for (i=0; i<nr; i++)
{
- get_shifts_group(3, box, xcoll, nr, xcoll_old, extra_shifts);
-
- /* Shift with the additional shifts such that we get a whole group now */
- shift_positions_group(box, xcoll, extra_shifts, nr);
-
- /* Add the shift vectors together for the next time step */
- for (i=0; i<nr; i++)
- {
- shifts[i][XX] += extra_shifts[i][XX];
- shifts[i][YY] += extra_shifts[i][YY];
- shifts[i][ZZ] += extra_shifts[i][ZZ];
- }
-
- /* Store current correctly-shifted positions for comparison in the next NS time step */
- for (i=0; i<nr; i++)
- copy_rvec(xcoll[i],xcoll_old[i]);
+ shifts[i][XX] += extra_shifts[i][XX];
+ shifts[i][YY] += extra_shifts[i][YY];
+ shifts[i][ZZ] += extra_shifts[i][ZZ];
}
+
+ /* Store current correctly-shifted positions for comparison in the next NS time step */
+ for (i=0; i<nr; i++)
+ copy_rvec(xcoll[i],xcoll_old[i]);
}
}
static void warn_step(FILE *fp,real ftol,gmx_bool bLastStep,gmx_bool bConstrain)
{
+ char buffer[2048];
if (bLastStep)
{
- fprintf(fp,"\nReached the maximum number of steps before reaching Fmax < %g\n",ftol);
+ sprintf(buffer,
+ "\nEnergy minimization reached the maximum number"
+ "of steps before the forces reached the requested"
+ "precision Fmax < %g.\n",ftol);
}
else
{
- fprintf(fp,"\nStepsize too small, or no change in energy.\n"
- "Converged to machine precision,\n"
- "but not to the requested precision Fmax < %g\n",
- ftol);
- if (sizeof(real)<sizeof(double))
- {
- fprintf(fp,"\nDouble precision normally gives you higher accuracy.\n");
- }
- if (bConstrain)
- {
- fprintf(fp,"You might need to increase your constraint accuracy, or turn\n"
- "off constraints alltogether (set constraints = none in mdp file)\n");
- }
- }
+ sprintf(buffer,
+ "\nEnergy minimization has stopped, but the forces have"
+ "not converged to the requested precision Fmax < %g (which"
+ "may not be possible for your system). It stopped"
+ "because the algorithm tried to make a new step whose size"
+ "was too small, or there was no change in the energy since"
+ "last step. Either way, we regard the minimization as"
+ "converged to within the available machine precision,"
+ "given your starting configuration and EM parameters.\n%s%s",
+ ftol,
+ sizeof(real)<sizeof(double) ?
+ "\nDouble precision normally gives you higher accuracy, but"
+ "this is often not needed for preparing to run molecular"
+ "dynamics.\n" :
+ "",
+ bConstrain ?
+ "You might need to increase your constraint accuracy, or turn\n"
+ "off constraints altogether (set constraints = none in mdp file)\n" :
+ "");
+ }
+ fputs(wrap_lines(buffer, 78, 0, FALSE), fp);
}
if (pme->nnodes == 1)
{
+#ifdef GMX_MPI
+ pme->mpi_comm_d[0] = MPI_COMM_NULL;
+ pme->mpi_comm_d[1] = MPI_COMM_NULL;
+#endif
pme->ndecompdim = 0;
pme->nodeid_major = 0;
pme->nodeid_minor = 0;
if (ed)
{
- do_flood(fplog,cr,x,f,ed,box,step);
+ do_flood(fplog,cr,x,f,ed,box,step,bNS);
}
if (DOMAINDECOMP(cr))
{
copy_rvec(rerun_fr.x[i],state->x[i]);
}
+ copy_mat(rerun_fr.box,state->box);
- V = det(rerun_fr.box);
+ V = det(state->box);
logV = log(V);
bStateChanged = TRUE;
cr->nnodes = 1;
do_force(fplog,cr,inputrec,
step,nrnb,wcycle,top,top_global,&top_global->groups,
- rerun_fr.box,state->x,&state->hist,
+ state->box,state->x,&state->hist,
f,force_vir,mdatoms,enerd,fcd,
state->lambda,
NULL,fr,NULL,mu_tot,t,NULL,NULL,FALSE,
GMX_FORCE_NONBONDED |
- (bNS ? GMX_FORCE_NS | GMX_FORCE_DOLR : 0) |
+ (bNS ? GMX_FORCE_DYNAMICBOX | GMX_FORCE_NS | GMX_FORCE_DOLR : 0) |
(bStateChanged ? GMX_FORCE_STATECHANGED : 0));
cr->nnodes = nnodes;
bStateChanged = FALSE;
bNS = FALSE;
/* Calculate long range corrections to pressure and energy */
- calc_dispcorr(fplog,inputrec,fr,step,top_global->natoms,
- rerun_fr.box,
+ calc_dispcorr(fplog,inputrec,fr,step,top_global->natoms,state->box,
lambda,pres,vir,&prescorr,&enercorr,&dvdlcorr);
/* figure out how to rearrange the next 4 lines MRS 8/4/2009 */
enerd->term[F_DISPCORR] = enercorr;
#include "vec.h"
#include "g_x2top.h"
#include "atomprop.h"
+#include "hackblock.h"
char atp[7] = "HCNOSX";
#define NATP (asize(atp)-1)
};
#define NFILE asize(fnm)
static real scale = 1.1, kb = 4e5,kt = 400,kp = 5;
- static int nexcl = 3;
- static gmx_bool bRemoveDih = FALSE;
- static gmx_bool bParam = TRUE, bH14 = TRUE,bAllDih = FALSE,bRound = TRUE;
+ static t_restp rtp_header_settings;
+ static gmx_bool bRemoveDihedralIfWithImproper = FALSE;
+ static gmx_bool bGenerateHH14Interactions = TRUE;
+ static gmx_bool bKeepAllGeneratedDihedrals = FALSE;
+ static int nrexcl = 3;
+ static gmx_bool bParam = TRUE, bRound = TRUE;
static gmx_bool bPairs = TRUE, bPBC = TRUE;
static gmx_bool bUsePDBcharge = FALSE,bVerbose=FALSE;
static const char *molnm = "ICE";
"Force field for your simulation. Type \"select\" for interactive selection." },
{ "-v", FALSE, etBOOL, {&bVerbose},
"Generate verbose output in the top file." },
- { "-nexcl", FALSE, etINT, {&nexcl},
+ { "-nexcl", FALSE, etINT, {&nrexcl},
"Number of exclusions" },
- { "-H14", FALSE, etBOOL, {&bH14},
+ { "-H14", FALSE, etBOOL, {&bGenerateHH14Interactions},
"Use 3rd neighbour interactions for hydrogen atoms" },
- { "-alldih", FALSE, etBOOL, {&bAllDih},
+ { "-alldih", FALSE, etBOOL, {&bKeepAllGeneratedDihedrals},
"Generate all proper dihedrals" },
- { "-remdih", FALSE, etBOOL, {&bRemoveDih},
+ { "-remdih", FALSE, etBOOL, {&bRemoveDihedralIfWithImproper},
"Remove dihedrals on the same bond as an improper" },
{ "-pairs", FALSE, etBOOL, {&bPairs},
"Output 1-4 interactions (pairs) in topology file" },
asize(desc),desc,asize(bugs),bugs,&oenv);
bRTP = opt2bSet("-r",NFILE,fnm);
bTOP = opt2bSet("-o",NFILE,fnm);
+ /* C89 requirements mean that these struct members cannot be used in
+ * the declaration of pa. So some temporary variables are needed. */
+ rtp_header_settings.bRemoveDihedralIfWithImproper = bRemoveDihedralIfWithImproper;
+ rtp_header_settings.bGenerateHH14Interactions = bGenerateHH14Interactions;
+ rtp_header_settings.bKeepAllGeneratedDihedrals = bKeepAllGeneratedDihedrals;
+ rtp_header_settings.nrexcl = nrexcl;
if (!bRTP && !bTOP)
gmx_fatal(FARGS,"Specify at least one output file");
init_nnb(&nnb,atoms->nr,4);
gen_nnb(&nnb,plist);
print_nnb(&nnb,"NNB");
- gen_pad(&nnb,atoms,bH14,nexcl,plist,excls,NULL,bAllDih,bRemoveDih,TRUE);
+ gen_pad(&nnb,atoms,&rtp_header_settings,plist,excls,NULL,TRUE);
done_nnb(&nnb);
if (!bPairs)
"Generated by x2top",TRUE,ffdir,1.0);
write_top(fp,NULL,mymol.name,atoms,FALSE,bts,plist,excls,atype,
- cgnr,nexcl);
+ cgnr,rtp_header_settings.nrexcl);
print_top_mols(fp,mymol.name,ffdir,NULL,0,NULL,1,&mymol);
ffclose(fp);
printf("Warning at frame %d: coordinates for atom %d are large (%g)\n",
frame,i,x[i][j]);
}
- if ((fabs(x[j][XX]) < tol) &&
- (fabs(x[j][YY]) < tol) &&
- (fabs(x[j][ZZ]) < tol))
- nNul++;
+ if ((fabs(x[i][XX]) < tol) &&
+ (fabs(x[i][YY]) < tol) &&
+ (fabs(x[i][ZZ]) < tol))
+ {
+ nNul++;
+ }
}
if (nNul > 0)
printf("Warning at frame %d: there are %d particles with all coordinates zero\n",
}
}
+ if ( EI_SD (ir->eI) && ir->etc != etcNO ) {
+ warning_note(wi,"Temperature coupling is ignored with SD integrators.");
+ }
+
/* If we are doing QM/MM, check that we got the atom numbers */
have_atomnumber = TRUE;
for (i=0; i<get_atomtype_ntypes(atype); i++) {
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}")
+ target_link_libraries(mdrun ${GMX_EXTRA_LIBRARIES} libgromacs ${GMX_OPENMM_LIBRARIES}
+ ${OpenMP_LINKER_FLAGS})
+ set_target_properties(mdrun PROPERTIES OUTPUT_NAME "mdrun${GMX_BINARY_SUFFIX}"
+ COMPILE_FLAGS "${OpenMP_C_FLAGS}")
install(TARGETS mdrun DESTINATION ${BIN_INSTALL_DIR} COMPONENT mdrun)
if(GMX_OPENMM AND MSVC)
if (ETC_ANDERSEN(ir->etc) && EI_VV(ir->eI))
{
gmx_bool bDoAndersenConstr;
- bDoAndersenConstr = update_randomize_velocities(ir,step,mdatoms,state,upd,&top->idef,constr);
+ bDoAndersenConstr = (constr && update_randomize_velocities(ir,step,mdatoms,state,upd,&top->idef,constr));
/* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
if (bDoAndersenConstr)
{
target_link_libraries(gmxana libgromacs ${GSL_LIBRARIES})
-set_target_properties(gmxana PROPERTIES OUTPUT_NAME "gmxana${GMX_LIBS_SUFFIX}" SOVERSION ${SOVERSION} INSTALL_NAME_DIR "${LIB_INSTALL_DIR}")
+set_target_properties(gmxana PROPERTIES OUTPUT_NAME "gmxana${GMX_LIBS_SUFFIX}" SOVERSION ${SOVERSION} INSTALL_NAME_DIR "${LIB_INSTALL_DIR}"
+ COMPILE_FLAGS "${OpenMP_C_FLAGS}")
# List of programs with single corresponding .c source file,
# used to create build rules automatically.
if (NOT ${TOOL} STREQUAL "g_options")
gmx_add_man_page(${TOOL})
endif()
- target_link_libraries(${TOOL} gmxana)
+ target_link_libraries(${TOOL} gmxana ${OpenMP_LINKER_FLAGS})
set_target_properties(${TOOL} PROPERTIES OUTPUT_NAME "${TOOL}${GMX_BINARY_SUFFIX}")
endforeach(TOOL ${GMX_TOOLS_PROGRAMS})
matrix box,rvec **x, const output_env_t oenv)
{
gmx_localtop_t *ltop;
- double t,t0,lam0;
- real lam;
+ double t,t0;
+ real lam[efptNR];
int fep_state;
gmx_bool bNEMD,bSA;
int traj=0,xtc_traj=0;
}
clear_rvec(mutot);
- init_md(fplog,*cr,inputrec,oenv,&t,&t0,&lam,&fep_state,&lam0,
+ init_md(fplog,*cr,inputrec,oenv,&t,&t0,lam,&fep_state,NULL,
&nrnb,mtop,NULL,-1,NULL,NULL,NULL,
force_vir,shake_vir,mutot,&bSA,NULL,NULL,0);
const char *fn,*trx_out_fn;
t_clusters clust;
t_mat *rms;
- real *eigval;
+ real *eigenvalues;
t_topology top;
int ePBC;
t_atoms useatoms;
t_matrix *readmat=NULL;
- real *tmp;
+ real *eigenvectors;
int isize=0,ifsize=0,iosize=0;
atom_id *index=NULL, *fitidx, *outidx;
break;
case m_diagonalize:
/* Do a diagonalization */
- snew(eigval,nf);
- snew(tmp,nf*nf);
- memcpy(tmp,rms->mat[0],nf*nf*sizeof(real));
- eigensolver(tmp,nf,0,nf,eigval,rms->mat[0]);
- sfree(tmp);
+ snew(eigenvalues,nf);
+ snew(eigenvectors,nf*nf);
+ memcpy(eigenvectors,rms->mat[0],nf*nf*sizeof(real));
+ eigensolver(eigenvectors,nf,0,nf,eigenvalues,rms->mat[0]);
+ sfree(eigenvectors);
fp = xvgropen(opt2fn("-ev",NFILE,fnm),"RMSD matrix Eigenvalues",
"Eigenvector index","Eigenvalues (nm\\S2\\N)",oenv);
for(i=0; (i<nf); i++)
- fprintf(fp,"%10d %10g\n",i,eigval[i]);
+ fprintf(fp,"%10d %10g\n",i,eigenvalues[i]);
ffclose(fp);
break;
case m_monte_carlo:
t_atoms *atoms;
rvec *x,*xread,*xref,*xav,*xproj;
matrix box,zerobox;
- real *sqrtm,*mat,*eigval,sum,trace,inv_nframes;
+ real *sqrtm,*mat,*eigenvalues,sum,trace,inv_nframes;
real t,tstart,tend,**mat2;
real xj,*w_rls=NULL;
real min,max,*axis;
time_t now;
char timebuf[STRLEN];
t_rgb rlo,rmi,rhi;
- real *tmp;
+ real *eigenvectors;
output_env_t oenv;
gmx_rmpbc_t gpbc=NULL;
/* call diagonalization routine */
+ snew(eigenvalues,ndim);
+ snew(eigenvectors,ndim*ndim);
+
+ memcpy(eigenvectors,mat,ndim*ndim*sizeof(real));
fprintf(stderr,"\nDiagonalizing ...\n");
fflush(stderr);
-
- snew(eigval,ndim);
- snew(tmp,ndim*ndim);
- memcpy(tmp,mat,ndim*ndim*sizeof(real));
- eigensolver(tmp,ndim,0,ndim,eigval,mat);
- sfree(tmp);
+ eigensolver(eigenvectors,ndim,0,ndim,eigenvalues,mat);
+ sfree(eigenvectors);
/* now write the output */
sum=0;
for(i=0; i<ndim; i++)
- sum+=eigval[i];
+ sum+=eigenvalues[i];
fprintf(stderr,"\nSum of the eigenvalues: %g (%snm^2)\n",
sum,bM ? "u " : "");
if (fabs(trace-sum)>0.01*trace)
"Eigenvalues of the covariance matrix",
"Eigenvector index",str,oenv);
for (i=0; (i<ndim); i++)
- fprintf (out,"%10d %g\n",(int)i+1,eigval[ndim-1-i]);
+ fprintf (out,"%10d %g\n",(int)i+1,eigenvalues[ndim-1-i]);
ffclose(out);
if (end==-1) {
}
write_eigenvectors(eigvecfile,natoms,mat,TRUE,1,end,
- WriteXref,x,bDiffMass1,xproj,bM,eigval);
+ WriteXref,x,bDiffMass1,xproj,bM,eigenvalues);
out = ffopen(logfile,"w");
"The term fluctuation gives the RMSD around the least-squares fit.[PAR]",
"Some fluctuation-dependent properties can be calculated provided",
- "the correct energy terms are selected. The following properties",
+ "the correct energy terms are selected, and that the command line option",
+ "[TT]-fluct_props[tt] is given. The following properties",
"will be computed:[BR]",
"Property Energy terms needed[BR]",
"---------------------------------------------------[BR]",
};
static gmx_bool bSum=FALSE,bFee=FALSE,bPrAll=FALSE,bFluct=FALSE,bDriftCorr=FALSE;
- static gmx_bool bDp=FALSE,bMutot=FALSE,bOrinst=FALSE,bOvec=FALSE;
+ static gmx_bool bDp=FALSE,bMutot=FALSE,bOrinst=FALSE,bOvec=FALSE,bFluctProps=FALSE;
static int skip=0,nmol=1,nbmin=5,nbmax=5;
static real reftemp=300.0,ezero=0;
t_pargs pa[] = {
"Also print the exact average and rmsd stored in the energy frames (only when 1 term is requested)" },
{ "-nmol", FALSE, etINT, {&nmol},
"Number of molecules in your sample: the energies are divided by this number" },
+ { "-fluct_props", FALSE, etBOOL, {&bFluctProps},
+ "Compute properties based on energy fluctuations, like heat capacity" },
{ "-driftcorr", FALSE, etBOOL, {&bDriftCorr},
"Useful only for calculations of fluctuation properties. The drift in the observables will be subtracted before computing the fluctuation properties."},
{ "-fluc", FALSE, etBOOL, {&bFluct},
time,reftemp,&edat,
nset,set,bIsEner,leg,enm,Vaver,ezero,nbmin,nbmax,
oenv);
- calc_fluctuation_props(stdout,bDriftCorr,dt,nset,set,nmol,leg,&edat,
- nbmin,nbmax);
+ if (bFluctProps)
+ calc_fluctuation_props(stdout,bDriftCorr,dt,nset,set,nmol,leg,&edat,
+ nbmin,nbmax);
}
if (opt2bSet("-f2",NFILE,fnm)) {
fec(opt2fn("-f2",NFILE,fnm), opt2fn("-ravg",NFILE,fnm),
"equlibrated in periodic boundary conditions to ensure a good",
"alignment of molecules on the stacking interfaces.",
"The [TT]-maxsol[tt] option simply adds only the first [TT]-maxsol[tt]",
- "solvent molecules and leaves out the rest would have fit into the box.",
- "[PAR]",
+ "solvent molecules and leaves out the rest that would have fitted",
+ "into the box. This can create a void that can cause problems later.",
+ "Choose your volume wisely.[PAR]",
"The program can optionally rotate the solute molecule to align the",
"longest molecule axis along a box edge. This way the amount of solvent",
if (bInsert && nmol_ins<=0)
gmx_fatal(FARGS,"When specifying inserted molecules (-ci), "
"-nmol must be larger than 0");
+ if (!bInsert && nmol_ins > 0)
+ {
+ gmx_fatal(FARGS,
+ "You tried to insert molecules with -nmol, but did not supply "
+ "a molecule to insert with -ci.");
+ }
if (!bProt && !bBox)
gmx_fatal(FARGS,"When no solute (-cp) is specified, "
"a box size (-box) must be specified");
}
/* Copy the input trxframe struct to the output trxframe struct */
frout = fr;
- frout.bV &= bVels;
- frout.bF &= bForce;
+ frout.bV = (frout.bV && bVels);
+ frout.bF = (frout.bF && bForce);
frout.natoms = nout;
if (bNeedPrec && (bSetPrec || !fr.bPrec)) {
frout.bPrec = TRUE;
void get_structure(t_atoms *atoms,const char *IndexFile,
const char *StructureFile,struct edix *edx,int nfit,
- atom_id ifit[],int natoms, atom_id index[])
+ atom_id ifit[],int nav, atom_id index[])
{
atom_id *igro; /*index corresponding to target or origin structure*/
int ngro;
gmx_fatal(FARGS,"You selected an index group with %d elements instead of %d",ngro,ntar);
init_edx(edx);
filter2edx(edx,nfit,ifit,ngro,igro,xtar,StructureFile);
+
+ /* If average and reference/fitting structure differ, append the average structure as well */
if (ifit!=index) /*if fit structure is different append these coordinates, too -- don't mind duplicates*/
- filter2edx(edx,natoms,index,ngro,igro,xtar,StructureFile);
+ filter2edx(edx,nav,index,ngro,igro,xtar,StructureFile);
}
int main(int argc,char *argv[])
int nvec1,*eignr1=NULL;
rvec *xav1,**eigvec1=NULL;
t_atoms *atoms=NULL;
- int natoms;
+ int nav; /* Number of atoms in the average structure */
char *grpname;
const char *indexfile;
int i;
atom_id *index,*ifit;
- int nfit;
+ int nfit; /* Number of atoms in the reference/fit structure */
int ev_class; /* parameter _class i.e. evMON, evRADFIX etc. */
int nvecs;
real *eigval1=NULL; /* in V3.3 this is parameter of read_eigenvectors */
EigvecFile=opt2fn("-f",NFILE,fnm);
/*read eigenvectors from eigvec.trr*/
- read_eigenvectors(EigvecFile,&natoms,&bFit1,
+ read_eigenvectors(EigvecFile,&nav,&bFit1,
&xref1,&edi_params.fitmas,&xav1,&edi_params.pcamas,&nvec1,&eignr1,&eigvec1,&eigval1);
bTop=read_tps_conf(ftp2fn(efTPS,NFILE,fnm),
atoms=&top.atoms;
- printf("\nSelect an index group of %d elements that corresponds to the eigenvectors\n",natoms);
+ printf("\nSelect an index group of %d elements that corresponds to the eigenvectors\n",nav);
get_index(atoms,indexfile,1,&i,&index,&grpname); /*if indexfile != NULL parameter 'atoms' is ignored */
- if (i!=natoms) {
+ if (i!=nav) {
gmx_fatal(FARGS,"you selected a group with %d elements instead of %d",
- i,natoms);
+ i,nav);
}
printf("\n");
}
else
{
- nfit=natoms;
+ nfit=nav;
ifit=index;
}
}
}
- edi_params.ned=natoms;
+ edi_params.ned=nav;
/*number of system atoms */
edi_params.nini=atoms->nr;
/*store reference and average structure in edi_params*/
- make_t_edx(&edi_params.sref,nfit,xref1,ifit);
- make_t_edx(&edi_params.sav,natoms,xav1,index);
+ make_t_edx(&edi_params.sref,nfit,xref1,ifit );
+ make_t_edx(&edi_params.sav ,nav ,xav1 ,index);
/* Store target positions in edi_params */
fprintf(stderr, "\nNote: Providing a TARGET structure has no effect when using flooding.\n"
" You may want to use -ori to define the flooding potential center.\n\n");
}
- get_structure(atoms,indexfile,TargetFile,&edi_params.star,nfit,ifit,natoms,index);
+ get_structure(atoms,indexfile,TargetFile,&edi_params.star,nfit,ifit,nav,index);
}
else
{
/* Store origin positions */
if (opt2bSet("-ori",NFILE,fnm))
{
- get_structure(atoms,indexfile,OriginFile,&edi_params.sori,nfit,ifit,natoms,index);
+ get_structure(atoms,indexfile,OriginFile,&edi_params.sori,nfit,ifit,nav,index);
}
else
{
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff