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Merge branch 'release-4-5-patches'
[alexxy/gromacs.git]
/
src
/
2010-09-08
Szilard Pall
Merge branch 'release-4-5-patches'
tree
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commitdiff
2010-09-08
Berk Hess
improved the automatic choice of the number of PME...
tree
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commitdiff
2010-09-08
Mark Abraham
Added note to g_covar about memory costs and managing...
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commitdiff
2010-09-07
Berk Hess
changed the order of the outer loops in the fft5d trans...
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commitdiff
2010-09-07
Rossen Apostolov
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-07
Berk Hess
removed empty edr and xtc files with nm
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commitdiff
2010-09-07
Berk Hess
removed (nan) average printing with normal modes
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commitdiff
2010-09-07
Berk Hess
fixed crash with parallel nm with cut-off's
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commitdiff
2010-09-07
Szilard Pall
fixed warnings caused by some uninitialized variables
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commitdiff
2010-09-07
Sander Pronk
Fixed segfault in g_bar with unequally distributed...
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commitdiff
2010-09-06
Szilard Pall
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-06
Sander Pronk
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-09-06
Sander Pronk
Fixed reading of older .xvg file formats in g_bar
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commitdiff
2010-09-06
Sander Pronk
Fixed misinterpretation of -b and -e in g_bar.
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commitdiff
2010-09-03
Sander Pronk
Added missing windows thread files to distribution...
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commitdiff
2010-09-02
Rossen Apostolov
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-02
Rossen Apostolov
Added for distribution missing CMake specific files.
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commitdiff
2010-09-01
Erik Lindahl
Removed lots of unnecessary messages to stdout from...
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commitdiff
2010-09-01
Rossen Apostolov
Added g_rmsdist and g_rotmat to the CMake build system
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commitdiff
2010-09-01
Carsten Kutzner
Fixed make_edi when no fitting was done in g_covar
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commitdiff
2010-09-01
Szilard Pall
Updated list of supported GPUs
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commitdiff
2010-09-01
Sander Pronk
Final thread_mpi fixes (ppc works, no deadlocks on...
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commitdiff
2010-09-01
Mark Abraham
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-09-01
Rossen Apostolov
Small update of the GPU related documentation.
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commitdiff
2010-09-01
Sander Pronk
Code reorg in thread_mpi
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commitdiff
2010-09-01
hess
cleaner implementation of close_nblist with comments...
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commitdiff
2010-09-01
Rossen Apostolov
Small update of the GPU related documentation.
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commitdiff
2010-09-01
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-09-01
Sander Pronk
Code reorg in thread_mpi
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commitdiff
2010-09-01
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-31
Erik Lindahl
Made the options program for the latex manual compile...
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commitdiff
2010-08-31
Erik Lindahl
Fixed typo in src/contrib/Makefile.am
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commitdiff
2010-08-31
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-31
Erik Lindahl
Fixed incorrect call to gmx_finalize() in gmx_pme_error()
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commitdiff
2010-08-31
Rossen Apostolov
OpenMM now accepts cut-off method, since it's needed...
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commitdiff
2010-08-31
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-31
Erik Lindahl
Added Cpack support
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commitdiff
2010-08-31
Sander Pronk
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-31
Sander Pronk
Fixed memory ordering issue on ppc with gcc&xlc.
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commitdiff
2010-08-31
Szilard Pall
Merge branch 'release-4-5-patches' of git://git.gromacs...
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commitdiff
2010-08-31
Szilard Pall
Improved option disabling on switching to OpenMM build...
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commitdiff
2010-08-31
Sander Pronk
thread_mpi fixes: gcc works on power7, xlc still does...
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commitdiff
2010-08-31
Szilard
Removed leftover debug message from openmm_wrapper
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commitdiff
2010-08-31
Berk Hess
avoided creation of neighborlists without j-particles
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commitdiff
2010-08-31
Erik Lindahl
Added label writing capability to editconf when used...
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commitdiff
2010-08-31
Erik Lindahl
Added check for <2 frames when autocorrelation is reque...
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commitdiff
2010-08-31
Erik Lindahl
Moved buggy and unsupported g_sdf to contrib directory...
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commitdiff
2010-08-31
Sander Pronk
Fixed warning in gmx_energy
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commitdiff
2010-08-30
hess
g_rms now allows for more atoms in trx than tpr
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commitdiff
2010-08-30
hess
small changes to grompp documentation
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commitdiff
2010-08-30
David van der Spoel
Disabled compilation of g_membed for the time being.
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commitdiff
2010-08-30
David van der Spoel
Merge branch 'release-4-5-patches'
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commitdiff
2010-08-30
Christoph Junghans
fixed a typo in old libxdrf fortran wrapper
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commitdiff
2010-08-30
Erik Lindahl
Improved handling of include paths in gmxcpp from Teemu
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commitdiff
2010-08-30
Christoph Junghans
forcerec.c: added missing int
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commitdiff
2010-08-30
Sander Pronk
grompp calculates output size with dh data estimate.
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commitdiff
2010-08-30
Sander Pronk
Clearer error messages in g_energy.
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commitdiff
2010-08-30
Sander Pronk
Fixed the g_energy -odh option to be less confusing.
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commitdiff
2010-08-30
hess
Corrected trjconv check for topology presence, see...
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commitdiff
2010-08-30
Mark Abraham
Made a pdb2gmx message less cryptic when it finds multi...
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commitdiff
2010-08-29
Sander Pronk
Made the dhdl_derivatives option do something when...
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commitdiff
2010-08-27
Erik Lindahl
Merge branch 'release-4-5-patches'
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commitdiff
2010-08-27
Erik Lindahl
Added longer list of authors...
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commitdiff
2010-08-27
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-27
Erik Lindahl
Added check for SSE2 support to use generalized born...
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commitdiff
2010-08-27
Erik Lindahl
Resolved merge conflict in gmx_membed.c
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commitdiff
2010-08-27
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-27
Erik Lindahl
Fixed gmxcpp to always use unix path separators in...
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commitdiff
2010-08-27
Roland Schulz
Parenthesis around comparisons and no <= or >= for xlc
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commitdiff
2010-08-27
Sander Pronk
Fixed begin and end times in g_bar.
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commitdiff
2010-08-27
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-27
Erik Lindahl
Fixed another uninitialized variable warning in gmx_ene...
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commitdiff
2010-08-27
Erik Lindahl
Add current path (./) to topol.top include when force...
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commitdiff
2010-08-27
Maarten Wolf
Moved g_membed functionality to mdrun
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commitdiff
2010-08-27
Maarten Wolf
Merge branch 'master' of git@git.gromacs.org:gromacs
tree
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commitdiff
2010-08-27
Maarten Wolf
Moved membed functionality to mdrun
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commitdiff
2010-08-27
Sander Pronk
More documentation for g_bar.
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commitdiff
2010-08-27
Erik Lindahl
Dont write EOF warnings to stdout every time we checkpo...
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commitdiff
2010-08-27
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-27
Erik Lindahl
Fixed first statemement occuring before variable declar...
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commitdiff
2010-08-27
Sander Pronk
Some documentation changes.
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commitdiff
2010-08-27
Sander Pronk
Some documentation changes.
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commitdiff
2010-08-26
Roland Schulz
Revert "Parenthesis around comparisons and no <= or...
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commitdiff
2010-08-27
Roland Schulz
fix logic to convert GMX_INTEGER_BIG_ENDIAN to ARCH_IS_...
tree
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commitdiff
2010-08-27
Erik Lindahl
Added trjconv check for topology prescence, see bugzill...
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commitdiff
2010-08-26
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-26
Erik Lindahl
Modified pdb2gmx to automatically pick the force field...
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commitdiff
2010-08-26
Rossen Apostolov
Modified the OpenMM wrapper interface to support the...
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commitdiff
2010-08-26
Rossen Apostolov
Added the g_pme_error tool from Florian Dommert. Thanks!
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commitdiff
2010-08-26
Rossen Apostolov
Fixed hardcoded OpenMM library name.
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commitdiff
2010-08-26
Sander Pronk
gmx_bar now works with derivative histogram sets.
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commitdiff
2010-08-26
Erik Lindahl
Fixed pointer typo in patch from Alexey Shvetsov
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commitdiff
2010-08-26
Erik Lindahl
Added PBC checking patch to g_cluster from Alexey Shvet...
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commitdiff
2010-08-26
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-26
Erik Lindahl
Modified pdb2gmx to not accept extra hydrogen atoms...
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commitdiff
2010-08-26
Sander Pronk
Free energy histogram bug fixes.
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commitdiff
2010-08-26
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-26
Berk Hess
fixed bug that caused corrupted checkpoint files
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commitdiff
2010-08-26
Sander Pronk
derivative histograms are now written in both positive...
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commitdiff
2010-08-26
Berk Hess
pdb2gmx now only allows a mismatch of a sign (iso any...
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