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Checks for zero-mass atoms in ED, better ordering of options in make_edi
[alexxy/gromacs.git]
/
src
/
2011-03-30
Carsten Kutzner
Checks for zero-mass atoms in ED, better ordering of...
tree
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commitdiff
2011-03-26
Mark Abraham
Fixed g_cluster logic error
tree
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commitdiff
2011-03-26
Mark Abraham
Made gmx_rmpbc_t object functions not segfault
tree
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commitdiff
2011-03-26
Mark Abraham
Fixed matio.c sfree() that made DvdS cry.
tree
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commitdiff
2011-03-25
Sander Pronk
Fixed deallocation bug in energy history checkpoint
tree
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commitdiff
2011-03-24
Justin Lemkul
Fixed incorrect reference in g_tcaf.
tree
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commitdiff
2011-03-23
Justin Lemkul
Tons of small fixes to documentation.
tree
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commitdiff
2011-03-22
Justin Lemkul
Lots of editorial fixes to descriptions, etc. to make...
tree
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commitdiff
2011-03-22
Berk Hess
fixed replica exchange quantity consistency check
tree
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commitdiff
2011-03-21
Sander Pronk
The -version flag now prints more information.
tree
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commitdiff
2011-03-21
Erik Marklund
Fixed warning arising from gmx_hbond.c
tree
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commitdiff
2011-03-21
Rossen Apostolov
Fixed more real/double issues in gmx_density
tree
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commitdiff
2011-03-21
Rossen Apostolov
Removed duplicated EXTRA_DIST entry in src/tools/Makefi...
tree
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commitdiff
2011-03-21
Sander Pronk
Fixed real/double issue in gmx_density
tree
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commitdiff
2011-03-17
Sander Pronk
Various fixes for Windows builds.
tree
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commitdiff
2011-03-16
Justin Lemkul
Made g_sgangle fatal error a bit more verbose.
tree
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commitdiff
2011-03-16
Sander Pronk
mdrun -multi, multidir and replica exchange now exchang...
tree
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commitdiff
2011-03-15
Sander Pronk
Multisim simulations now all stop when the first one...
tree
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commitdiff
2011-03-14
Rossen Apostolov
g_options source files are now properly packaged
tree
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commitdiff
2011-03-14
Berk Hess
fixed bd with bd_fric>0 making all coordinates 0
tree
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commitdiff
2011-03-14
Berk Hess
fixed precision of g_traj -com for large groups
tree
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commitdiff
2011-03-11
Sander Pronk
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2011-03-11
Berk Hess
add pdb2gmx check for multiple .ff directories
tree
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commitdiff
2011-03-11
Berk Hess
fixed memory error in element setting in pdbio
tree
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commitdiff
2011-03-11
Berk Hess
added histidine names for gen_vsite, fixes 706
tree
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commitdiff
2011-03-10
Sander Pronk
More allocation fixes for NUMA allocator.
tree
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commitdiff
2011-03-10
Sander Pronk
Added documentation for multidir.
tree
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commitdiff
2011-03-10
Sander Pronk
Added more support for multidir.
tree
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commitdiff
2011-03-10
Maarten Wolf
g_membed bug #697 fix. Remove empty molblocks due to
tree
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commitdiff
2011-03-08
Mark Abraham
Added grompp note about avoiding zero-step EM
tree
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commitdiff
2011-03-07
Berk Hess
removed global #atoms allocation for empty DD cells
tree
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commitdiff
2011-03-07
Berk Hess
removed a global #atoms alloc in mdrun initialization
tree
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commitdiff
2011-03-05
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-03-05
David van der Spoel
Fixed SEGV in eneconv when using the -e flag.
tree
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commitdiff
2011-03-03
Sander Pronk
Replaced strdups with gmx_strdups so that they can...
tree
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commitdiff
2011-03-03
Berk Hess
made the g_density accumulation double precision
tree
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commitdiff
2011-03-03
Christoph Junghans
fixed a typo in cmake pkg-config files
tree
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commitdiff
2011-03-03
Carsten Kutzner
Fixed wrong error message when using flooding code...
tree
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commitdiff
2011-03-01
Justin Lemkul
Small fixes to g_dielectric description to improve...
tree
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commitdiff
2011-03-01
Carsten Kutzner
Fixed bug #714: deprecated structure in gettimeofday
tree
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commitdiff
2011-02-25
Justin Lemkul
Fixed typo in citation.
tree
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commitdiff
2011-02-25
Carsten Kutzner
Corrected output of a warning message.
tree
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commitdiff
2011-02-25
Carsten Kutzner
Added the -fix option to g_tune_pme for tuning of rcoul...
tree
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commitdiff
2011-02-24
Berk Hess
also renamed options to g_options in Makefile.am
tree
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commitdiff
2011-02-24
Berk Hess
added missing density factor to cosaccel 1/viscosity...
tree
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commitdiff
2011-02-24
Berk Hess
pdb model numbers now start at 1
tree
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commitdiff
2011-02-23
Berk Hess
fixed incorrect virial and pressure averages
tree
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commitdiff
2011-02-21
Berk Hess
added support for harmonic potential (bond type 7)...
tree
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commitdiff
2011-02-21
Berk Hess
made maximum load balancing tunable with env.var. GMX_D...
tree
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commitdiff
2011-02-20
Berk Hess
fixed dynamic load balancing inactive with -gcom and...
tree
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commitdiff
2011-02-20
Berk Hess
added some debug prints to gmxcpp.c
tree
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commitdiff
2011-02-20
Sander Pronk
Minor fix for when write_dhdl_file=false and delta_lamb...
tree
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commitdiff
2011-02-16
Carsten Kutzner
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2011-02-16
Carsten Kutzner
Fixed int overflow happening in genion when number...
tree
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commitdiff
2011-02-16
Teemu Murtola
Fixed a rare bug in selection position handling.
tree
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commitdiff
2011-02-16
Justin Lemkul
Add -tu option to g_hbond.
tree
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commitdiff
2011-02-16
Mark Abraham
Clarified source of g_rmsf reference frame
tree
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commitdiff
2011-02-15
Justin Lemkul
Small fix to improve xpm2ps output
tree
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commitdiff
2011-02-13
Mark Abraham
Added workaround for F_GB13 duplicates
tree
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commitdiff
2011-02-13
Mark Abraham
Fixed erroneous floating-point comparison
tree
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commitdiff
2011-02-12
Mark Abraham
Added note about doing repeat invocations of genbox
tree
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commitdiff
2011-02-11
Mark Abraham
Removed ancient CVS tag lines
tree
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commitdiff
2011-02-11
Mark Abraham
Used some spacing to make code readable
tree
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commitdiff
2011-02-11
Mark Abraham
Used symbolic constant more consistently
tree
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commitdiff
2011-02-11
Mark Abraham
Made the "multiple settles" fatal error more helpful
tree
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commitdiff
2011-02-10
Sander Pronk
Fixed a bug in g_energy -odh
tree
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commitdiff
2011-02-04
Roland Schulz
using set_mm_ps to make pgi happy
tree
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commitdiff
2011-02-03
Justin Lemkul
Fixed a typo.
tree
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commitdiff
2011-02-02
Mark Abraham
Fixed minor issue with replica exchange
tree
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commitdiff
2011-01-30
Erik Lindahl
Improved PBC handling for large molecules during cluste...
tree
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commitdiff
2011-01-30
Erik Lindahl
Fixed the pbc cluster option of trjconv by switching...
tree
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commitdiff
2011-01-29
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-01-29
David van der Spoel
Added code in g_nmeig to compute the quantum correction...
tree
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commitdiff
2011-01-28
Mark Abraham
Added forgotten file
tree
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commitdiff
2011-01-28
Mark Abraham
Turned g_options into a normal GROMACS tool
tree
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commitdiff
2011-01-28
Mark Abraham
Renamed src/tools/options.c
tree
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commitdiff
2011-01-28
Mark Abraham
Improved grompp documentation
tree
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commitdiff
2011-01-26
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-01-25
Mark Abraham
Improved genion -h
tree
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commitdiff
2011-01-25
Mark Abraham
Improved do_dssp -ssdump output
tree
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commitdiff
2011-01-25
Mark Abraham
Improved do_dssp -sc output
tree
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commitdiff
2011-01-24
Justin Lemkul
Various small changes to the man pages.
tree
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commitdiff
2011-01-23
Justin Lemkul
Small fix for editconf related to formatting consistency.
tree
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commitdiff
2011-01-23
Mark Abraham
Improved conversion of documentation to LaTeX
tree
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commitdiff
2011-01-23
Mark Abraham
Improved consistency of text style usage
tree
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commitdiff
2011-01-23
Mark Abraham
Minor wording fixes
tree
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commitdiff
2011-01-23
Mark Abraham
Moved options.c to tools subdir
tree
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commitdiff
2011-01-23
Mark Abraham
cmake: added back gsl support (GMX_GSL, disabled by...
tree
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commitdiff
2011-01-22
David van der Spoel
Fixed bug 678 which was due to calling gmx_fatal withou...
tree
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commitdiff
2011-01-21
Justin Lemkul
More minor formatting/editorial fixes for the manual.
tree
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commitdiff
2011-01-20
Mark Abraham
Made gmxdump error message clearer.
tree
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commitdiff
2011-01-19
Justin Lemkul
Fixes to g_wham documentation.
tree
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commitdiff
2011-01-19
Justin Lemkul
Tons of tiny changes to documentation. Manual looks...
tree
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commitdiff
2011-01-19
Justin Lemkul
Trivial fixes to program descriptions.
tree
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commitdiff
2011-01-18
Mark Abraham
Improved .mdp file comment about the 'define' field
tree
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commitdiff
2011-01-17
Justin Lemkul
Removed non-existent program and redundant information...
tree
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commitdiff
2011-01-17
Berk Hess
fixed incorrect parameter declarations in gmx_fft_fftw2.c
tree
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commitdiff
2011-01-14
Justin Lemkul
Fixes to grompp -maxwarn documentation. Issue ID #627
tree
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commitdiff
2011-01-13
Mark Abraham
Made src/kernel/repl_ex.c legible
tree
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commitdiff
2011-01-10
Berk Hess
fixed zero viscosity energy/log file output with cos_ac...
tree
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commitdiff
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