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Minor house-keeping
2011-09-23
Mark Abraham
Minor house-keeping
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2011-09-15
Mark Abraham
Fix trjconv -sub
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2011-09-15
Mark Abraham
Warning about trjconv -sub needing many files open
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2011-09-15
Mark Abraham
g_sham -mdata is an input file, not output file
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2011-09-14
Mark Abraham
Format warning better
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2011-09-13
Mark Abraham
Fix pdb2gmx -debug and .hdb files
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2011-09-13
Mark Abraham
Fix for CMake finding LAPACK
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2011-09-13
Mark Abraham
Added ACE and CT3 to CHARMM27 aminoacids.rtp
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2011-09-13
Mark Abraham
Fixed charge groups of CHARMM27 DNA/RNA terminal H
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2011-09-13
Mark Abraham
Fixes for CMake finding FORTRAN library names on POWER6
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2011-09-06
Mark Abraham
Fix bug with large ints without MPI_IN_PLACE
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2011-09-01
Mark Abraham
Made grompp note about non-zero charge more useful
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2011-09-01
Mark Abraham
Re-implemented generating default protein index groups
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2011-09-01
Mark Abraham
Adjusted construction of default index groups
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2011-09-01
Mark Abraham
Fixed comment
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2011-08-23
Mark Abraham
Fixed g_disre dereferencing cr
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2011-08-23
Mark Abraham
Typo fix
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2011-08-19
Mark Abraham
Explained terminal residues and AMBER in pdb2gmx -h
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2011-08-16
Mark Abraham
Made free energy perturbation work with CMAP
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2011-08-03
Mark Abraham
Fixed output bug in demux.pl
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2011-07-17
Mark Abraham
Streamlined small part of pdb2gmx
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2011-07-15
Mark Abraham
Reading a .g96 trajectory now causes fatal error
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2011-07-11
Mark Abraham
Fix some identifier naming issues in last commit
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2011-07-11
Mark Abraham
Avoided some integer overflows
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2011-07-08
Mark Abraham
Clarified use of OPLS/AA zwitterion termini
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2011-07-08
Mark Abraham
Fixed improper file close with GB and mdrun -debug
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2011-07-08
Mark Abraham
Made pdb2gmx error message less cryptic
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2011-06-29
Mark Abraham
Revert "draft"
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2011-06-29
Mark Abraham
Improved error message and documentation
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2011-06-29
Mark Abraham
draft
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2011-06-21
Mark Abraham
Expanded LINCS warning text
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2011-06-07
Mark Abraham
Fixed spelling of reproducible
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2011-05-11
Mark Abraham
Added reference to g_sas -h
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2011-05-11
Mark Abraham
Cleaned up g_sas help text
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2011-05-09
Mark Abraham
Added hint about calling trjconv more than once
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2011-05-09
Mark Abraham
Spaced out paragraphs in trjconv help
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2011-05-02
Mark Abraham
Removed duplicate definition of md_print_warning()
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2011-05-01
Mark Abraham
Fixed description of .mdp option to "h-bonds"
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2011-04-14
Mark Abraham
Removed unnecessary #includes
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2011-04-14
Mark Abraham
Deleted duplicated code
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2011-04-14
Mark Abraham
Moved various support functions for do_md into mdlib
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2011-04-14
Mark Abraham
Moved iterated-constraints code into mdlib
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2011-04-14
Mark Abraham
Moved heuristic neighbor-list code into mdlib
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2011-04-14
Mark Abraham
Fixed code duplication
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2011-04-14
Mark Abraham
Fixed header #ifndef test
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2011-03-30
Mark Abraham
Removed useless const qualifier
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2011-03-30
Mark Abraham
Suppressed Cygwin C-only compiler warnings
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2011-03-26
Mark Abraham
Fixed g_cluster logic error
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2011-03-26
Mark Abraham
Made gmx_rmpbc_t object functions not segfault
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2011-03-26
Mark Abraham
Fixed matio.c sfree() that made DvdS cry.
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2011-03-08
Mark Abraham
Added grompp note about avoiding zero-step EM
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2011-02-16
Mark Abraham
Clarified source of g_rmsf reference frame
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2011-02-13
Mark Abraham
Added workaround for F_GB13 duplicates
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2011-02-13
Mark Abraham
Fixed erroneous floating-point comparison
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2011-02-12
Mark Abraham
Added note about doing repeat invocations of genbox
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2011-02-11
Mark Abraham
Removed ancient CVS tag lines
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2011-02-11
Mark Abraham
Used some spacing to make code readable
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2011-02-11
Mark Abraham
Used symbolic constant more consistently
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2011-02-11
Mark Abraham
Made the "multiple settles" fatal error more helpful
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2011-02-02
Mark Abraham
Fixed minor issue with replica exchange
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2011-01-28
Mark Abraham
Added forgotten file
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2011-01-28
Mark Abraham
Turned g_options into a normal GROMACS tool
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2011-01-28
Mark Abraham
Renamed src/tools/options.c
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2011-01-28
Mark Abraham
Improved grompp documentation
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2011-01-25
Mark Abraham
Improved genion -h
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2011-01-25
Mark Abraham
Relocated some t_matrix documentation
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2011-01-25
Mark Abraham
Improved do_dssp -ssdump output
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2011-01-25
Mark Abraham
Improved do_dssp -sc output
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2011-01-23
Mark Abraham
Remove g_highway from list of programs
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2011-01-23
Mark Abraham
Improved conversion of documentation to LaTeX
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2011-01-23
Mark Abraham
Improved consistency of text style usage
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2011-01-23
Mark Abraham
Minor wording fixes
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2011-01-23
Mark Abraham
Moved options.c to tools subdir
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2011-01-23
Mark Abraham
cmake: added back gsl support (GMX_GSL, disabled by...
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2011-01-20
Mark Abraham
Added NHE to OPLS/AA pdb2gmx hydrogen database
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2011-01-20
Mark Abraham
Made gmxdump error message clearer.
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2011-01-18
Mark Abraham
Improved .mdp file comment about the 'define' field
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2011-01-17
Mark Abraham
Fix Angstrom <=> nm error in documentation
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2011-01-13
Mark Abraham
Made src/kernel/repl_ex.c legible
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2011-01-07
Mark Abraham
Added note that g_msd -mol does treat PBC (by making...
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2011-01-07
Mark Abraham
Implemented effective test for MPI_IN_PLACE, thanks...
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2011-01-06
Mark Abraham
Stop CMake defaulting to turning off compiler warnings...
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2010-12-06
Mark Abraham
Added comments and workaround for IBM's BlueGene(/L...
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2010-11-22
Mark Abraham
Added a hint to the documentation for creating .tpr...
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2010-11-12
Mark Abraham
Minor trjconv documentation formatting fix
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2010-11-12
Mark Abraham
g_densmap -od writes a .dat file and prevents writing...
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2010-11-09
Mark Abraham
GMX_POWERPC_INVSQRT should be OFF in CMakeLists.txt...
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2010-11-07
Mark Abraham
Made mdrun exit with a fatal error for EM or NM with...
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2010-11-06
Mark Abraham
Fixed .xvg legends for g_sas options -or and -oa
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2010-10-24
Mark Abraham
Don't sprintf variable-sized input into fixed-size...
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2010-10-22
Mark Abraham
Re-enabled for BlueGene/L an optimization in the BG...
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2010-10-22
Mark Abraham
Rearranged cmake+BlueGene solution to have the same...
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2010-10-22
Mark Abraham
Made GMX_POWERPC_INVSQRT work properly on Power6 and...
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2010-10-22
Mark Abraham
Power6 FORTRAN kernels do not work on PPC440 or PPC450...
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2010-10-22
Mark Abraham
Fixing a trivial mangle introduced in b5d842ff1d94174b6e7012...
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2010-10-20
Mark Abraham
Fixed cmake to work with BlueGene/L. This fix does...
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2010-10-05
Mark Abraham
Fix manual references for 'continuation', rather than...
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2010-10-05
Mark Abraham
mk_dlist() changed its parameter list, so its declaration...
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2010-09-23
Mark Abraham
Fixes for g_chi for bugzilla 569, so that it now uses...
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2010-09-23
Mark Abraham
Extensions to the gmx_residuetypes_t API to meet the...
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