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fixed the default for OpenMM plugin dir location (bug #606)
[alexxy/gromacs.git]
/
include
/
2010-10-28
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-10-28
Berk Hess
fixed pdb2gmx chain merging bug (bugzilla 544)
tree
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commitdiff
2010-10-19
Per Larsson
Replaced _mm_castsi128_pd with gmx_mm_castsi128_pd...
tree
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commitdiff
2010-10-18
Teemu Murtola
Use CMake install for install-mdrun (bugs #549, #555)
tree
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commitdiff
2010-10-11
Roland Schulz
fixed spelling
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commitdiff
2010-10-09
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-10-08
Berk Hess
fixed combination of tpic with pme, pme mesh energy...
tree
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commitdiff
2010-09-23
Mark Abraham
Fixes for g_chi for bugzilla 569, so that it now uses...
tree
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commitdiff
2010-09-23
Mark Abraham
Extensions to the gmx_residuetypes_t API to meet the...
tree
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commitdiff
2010-09-20
Per Larsson
Changes to GB non-polar solvation calculations
tree
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commitdiff
2010-09-17
Sander Pronk
Checkpoints backward-compatible + more consistency...
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commitdiff
2010-09-16
David van der Spoel
Corrected name of one of the developers listed in header.
tree
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commitdiff
2010-09-15
Sander Pronk
More scheduler-friendly locks for gmxfio
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commitdiff
2010-09-10
Berk Hess
made sure the energy history from a checkpoint file...
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commitdiff
2010-09-09
Berk Hess
added SSE overflow check for TPI
tree
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commitdiff
2010-09-09
Gerrit Groenhof
added environment variable to run orca in parallel
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commitdiff
2010-09-03
Sander Pronk
Added missing windows thread files to distribution...
tree
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commitdiff
2010-09-01
Erik Lindahl
Added Gerrit to the list of authors. Sorry for forgetti...
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commitdiff
2010-09-01
Sander Pronk
Added support for PGI atomics in thread_mpi.
tree
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commitdiff
2010-09-01
Sander Pronk
Final thread_mpi fixes (ppc works, no deadlocks on...
tree
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commitdiff
2010-08-31
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-31
Erik Lindahl
Added final newline to avoid compiler warning in sfactor.h
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commitdiff
2010-08-31
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-31
Sander Pronk
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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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...
tree
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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
2010-08-30
Teemu Murtola
Cosmetic fix to include/CMakeLists.txt.
tree
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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
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
Christoph Junghans
added a missing include to sighandler.h
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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
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-26
Erik Lindahl
true/false input settings should be called bool instead...
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commitdiff
2010-08-26
Sander Pronk
Free energy writing to ener.edr and four new options...
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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
Revert "Made pdb2gmx be slightly more helpful when...
tree
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commitdiff
2010-08-25
Erik Lindahl
Fixed include path in vmdio.h
tree
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commitdiff
2010-08-25
Erik Lindahl
Forgot to actually do the char->int change...
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commitdiff
2010-08-25
Erik Lindahl
Changed bool to signed integer instead of unsigned...
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commitdiff
2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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commitdiff
2010-08-25
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-25
Mark Abraham
Made pdb2gmx be slightly more helpful when using AMBER...
tree
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commitdiff
2010-08-24
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-24
Sander Pronk
Another try with xlc/ppc atomics..
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commitdiff
2010-08-24
Berk Hess
fixed pdb2gmx behavior for nearly matching residue...
tree
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commitdiff
2010-08-23
Sander Pronk
Modified memory barrier on ppc/xlc.
tree
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commitdiff
2010-08-23
Sander Pronk
Enabled gcc atomic intrinsics for gcc on ppc.
tree
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commitdiff
2010-08-23
Sander Pronk
More xlc ppc changes to thread_mpi
tree
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commitdiff
2010-08-23
Christoph Junghans
fixed 2 typos in headers
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commitdiff
2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-23
Berk Hess
removed the pdb2gmx -cwd option and updated the pdb2gmx...
tree
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commitdiff
2010-08-23
Berk Hess
pdb2gmx now prints the force field dir before the selec...
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commitdiff
2010-08-23
Sander Pronk
Completely removed all occurrences of 'inline' for...
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commitdiff
2010-08-22
Erik Lindahl
Replaced all occurences of str(n)casecmp with gmx_str...
tree
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commitdiff
2010-08-22
Erik Lindahl
Fixed a typo in futil.h
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commitdiff
2010-08-22
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-22
Erik Lindahl
Cleaned up all installed headers to remove strict depen...
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commitdiff
2010-08-22
Erik Lindahl
Removed some unnecessary #ifdefs from string2.h; all...
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commitdiff
2010-08-21
Erik Lindahl
Fixed a minor bug that caused Fortran builds to fail...
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commitdiff
2010-08-21
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-21
Erik Lindahl
Double precision SSE2 kernels for Generalized Born...
tree
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commitdiff
2010-08-20
Sander Pronk
Added support for new mdp options controlling free...
tree
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commitdiff
2010-08-20
Berk Hess
added dt to energy file frames
tree
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commitdiff
2010-08-19
Michael Shirts
Additional fixes to the nsttcouple and nstpcouple worki...
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commitdiff
2010-08-19
Michael Shirts
Proposed fix for v-rescale and berendsen for velocity...
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commitdiff
2010-08-19
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2010-08-18
Erik Lindahl
Updated GB SSE2 kernels, testing in progress now...
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commitdiff
2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-18
Erik Lindahl
Fix to write GB and surface energy to separate terms...
tree
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commitdiff
2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2010-08-18
Berk Hess
removed the bNEMD boolean from the main MD loop and...
tree
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commitdiff
2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-17
Sander Pronk
Fixed thread_mpi inline assembly issue and non-optimize...
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commitdiff
2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-17
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2010-08-17
Berk Hess
added function rescale_velocities
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commitdiff
2010-08-16
Berk Hess
gmx_rmpbc gets natoms passed again, without natoms...
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commitdiff
2010-08-16
Sander Pronk
Moved the OS-dependent part of gmx_fio_fsync() to futil.c
tree
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commitdiff
2010-08-13
Berk Hess
moved full precision real format definition to simple.h
tree
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commitdiff
2010-08-12
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-12
Erik Lindahl
Fixed checkpoint problem in 32 bits. We should always...
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commitdiff
2010-08-12
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-12
Erik Lindahl
Fixed SSE kernels in double precision for Cmake, workin...
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commitdiff
2010-08-11
Sander Pronk
C++ type fixes in thread_mpi atomics.
tree
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commitdiff
2010-08-11
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-11
Sander Pronk
Cmake now honors CFLAGS/CXXFLAGS as much as it can.
tree
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commitdiff
2010-08-10
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-10
Erik Lindahl
Changes to make Cmake work under windows again
tree
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commitdiff
2010-08-10
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-09
Sander Pronk
Now correctly checkpoints on dhdl histograms/lists...
tree
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commitdiff
2010-08-09
Berk
env.var. GMX_NB_GENERIC no turns off solvent optimizati...
tree
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commitdiff
2010-08-09
Berk
added exclusion check for cg-cg innerloops
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commitdiff
2010-08-08
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-06
Sander Pronk
BAR calculations can now store energy histograms in...
tree
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commitdiff
2010-08-06
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-05
Berk Hess
sc_sigma now also sets the minimum value for the soft...
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commitdiff
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