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improved option compatibility checking with OpenMM
[alexxy/gromacs.git]
/
src
/
2010-10-05
Szilard Pall
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-09-30
Roland Schulz
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-30
Berk Hess
changed the grompp charge group radii to always check...
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commitdiff
2010-09-30
Roland Schulz
made vmdio work with older api version (e.g. vmd 1...
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commitdiff
2010-09-27
Roland Schulz
include "error.h" was not neccessary and caused problem...
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commitdiff
2010-09-26
Roland Schulz
1) gmx_fio_seek was not returning correct return value...
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commitdiff
2010-09-25
Rossen Apostolov
Reverted changes to md_openmm.c, get rid of 'nan' in...
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commitdiff
2010-09-25
David van der Spoel
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-25
Rossen Apostolov
mdrun-gpu now doesn't output individual energy term...
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commitdiff
2010-09-23
Mark Abraham
Fixes for g_chi for bugzilla 569, so that it now uses...
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commitdiff
2010-09-23
Mark Abraham
Extensions to the gmx_residuetypes_t API to meet the...
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commitdiff
2010-09-23
Roland Schulz
vmdio read the box but didn't mark it as beeing read...
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commitdiff
2010-09-22
Sander Pronk
Added missing includes to gmx_tune_pme.c
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commitdiff
2010-09-22
Berk Hess
added a warning/note for bond oscillational periods...
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commitdiff
2010-09-21
Berk Hess
added check for tau_t<=0 with integrator sd
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commitdiff
2010-09-21
Berk Hess
fixed incorrect gmxcheck comparison of ir->separate_dhd...
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commitdiff
2010-09-21
Carsten Kutzner
Added missing #ifdef around MPI directive
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commitdiff
2010-09-21
Rossen Apostolov
Fixed missing installation of the openmm_api_wrapper...
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commitdiff
2010-09-21
Berk Hess
improved the initial guess and fitting weights for...
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commitdiff
2010-09-21
Berk Hess
removed g_analyze confusing fitting messages about...
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commitdiff
2010-09-20
Berk Hess
fixed too small fixed array in grompp top reading ...
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commitdiff
2010-09-20
Rossen Apostolov
Added do_multiprot in src/contrib, thanks to Ran Friedman
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commitdiff
2010-09-20
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2010-09-20
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2010-09-20
David van der Spoel
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-20
David van der Spoel
Fixed bug bugzilla.gromacs.org/show_bug.cgi?id=564...
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commitdiff
2010-09-20
Carsten Kutzner
gmx_pme_error now uses at most all charges for the...
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commitdiff
2010-09-20
Per Larsson
Changes to GB non-polar solvation calculations
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commitdiff
2010-09-20
Teemu Murtola
Fixes for selection modifier initialization.
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commitdiff
2010-09-19
Roland Schulz
fixed box vector read in vmdio
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commitdiff
2010-09-17
Carsten Kutzner
Fixed reproducibility of g_pme_error results in parallel
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commitdiff
2010-09-17
Sander Pronk
Fixed more checkpointing issues with .edr dh data.
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commitdiff
2010-09-17
Sander Pronk
Checkpoints backward-compatible + more consistency...
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commitdiff
2010-09-17
Sander Pronk
Fixed checkpointing bug with g_bar energies
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commitdiff
2010-09-17
Berk Hess
Revert "added GB non-polar solvation energy term to...
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commitdiff
2010-09-17
Berk Hess
added GB non-polar solvation energy term to the log...
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commitdiff
2010-09-17
Berk Hess
fixed free-energy giving a fatal-error when GB12, GB13...
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commitdiff
2010-09-17
Berk Hess
added hint to g_traj warning
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commitdiff
2010-09-17
David van der Spoel
Removed gmx_membed from cmake files as well.
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commitdiff
2010-09-16
kyleb
Changed gmx_log_open to fix FAH Checkpointing; see...
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commitdiff
2010-09-16
David van der Spoel
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-16
Berk Hess
fixed the maximum print for g_traj -cv and -cf
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commitdiff
2010-09-16
Sander Pronk
eneconv now warns when throwing away blocks with dH...
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commitdiff
2010-09-16
Pär Bjelkmar
Merge branch 'release-4-5-patches' of git://git.gromacs...
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commitdiff
2010-09-16
Sander Pronk
Improved performance of g_bar while reading .edr files...
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commitdiff
2010-09-16
Berk Hess
fixed some minor issues with g_traj -cv and -cf
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commitdiff
2010-09-16
Berk Hess
tau_t=-1 now works in grompp and with SD
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commitdiff
2010-09-15
Berk Hess
fixed g_traj segv when ran without pbc
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commitdiff
2010-09-15
Berk Hess
fixed charge group radius LJ check, which could produce...
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commitdiff
2010-09-15
Berk Hess
added missing F_PIDIHS case to topsort free energy...
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commitdiff
2010-09-15
Berk Hess
added GMX_MAX_THREADS env.var. to set the maximum numbe...
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commitdiff
2010-09-15
Sander Pronk
More scheduler-friendly locks for gmxfio
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commitdiff
2010-09-15
Christoph Junghans
Fixed synchronization counter update for pwr6 kernels
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commitdiff
2010-09-14
Teemu Murtola
Fixed version generation script to work on Macs.
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commitdiff
2010-09-14
Berk Hess
fixed memory allocation and access issues when reading...
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commitdiff
2010-09-14
Berk Hess
grompp option -pp now always writes to cwd
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commitdiff
2010-09-14
Berk Hess
g_density now normalizes every frame separately
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commitdiff
2010-09-14
Carsten Kutzner
Removed unused code from g_pme_error
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commitdiff
2010-09-14
Berk Hess
g_density now normalizes with the average volume instea...
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commitdiff
2010-09-14
Berk Hess
fixed incorrect reference position of position restrain...
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commitdiff
2010-09-14
David van der Spoel
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-14
David van der Spoel
Fixed bug 553 by checking whether an atom name is longe...
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commitdiff
2010-09-14
Mark Abraham
When grompp failed to find the forcefield, the error...
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commitdiff
2010-09-13
Per Larsson
When using GBSA, the note encouraging PME over plain...
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commitdiff
2010-09-13
Rossen Apostolov
Added dependencies for openmm_api_wrapper
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commitdiff
2010-09-13
Rossen Apostolov
Added library dependency for gmx_gpu_utils
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commitdiff
2010-09-13
Maarten Wolf
membed renaming and adding tools wrapper
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commitdiff
2010-09-13
Berk Hess
fixed grompp -t frame choice for trajectories with...
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commitdiff
2010-09-13
Berk Hess
state switches between the cpt and tpr file in mdrun...
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commitdiff
2010-09-13
Berk Hess
added check and warning for no velocities in grompp...
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commitdiff
2010-09-10
Berk Hess
turned on checkpointing with nstlist=0
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commitdiff
2010-09-10
Szilard Pall
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2010-09-10
Berk Hess
removed the lower bound check on test particle insertio...
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commitdiff
2010-09-10
Szilard Pall
Merge remote branch 'origin/release-4-5-patches'
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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
Mark Abraham
Spelling fix
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commitdiff
2010-09-09
Szilard Pall
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2010-09-09
Sander Pronk
Fixed a deadlock while closing files.
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commitdiff
2010-09-09
Berk Hess
added SSE overflow check for TPI
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commitdiff
2010-09-09
Berk Hess
the force tables are now continued linearly from nearly...
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commitdiff
2010-09-09
Sander Pronk
Fixed segv in trajana due to wrong cell index calculation.
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commitdiff
2010-09-09
Szilard Pall
added gmx_membed.c to CMakeLists.txt for mdrun
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commitdiff
2010-09-09
Gerrit Groenhof
added environment variable to run orca in parallel
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commitdiff
2010-09-09
Gerrit Groenhof
added environment variable to run orca in parallel
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commitdiff
2010-09-08
Sander Pronk
Fixed segv while reading overly long lines in xvgr.c
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commitdiff
2010-09-08
hess
mdrun now also generates a fatal error for nnodes with...
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commitdiff
2010-09-08
Szilard Pall
Merge branch 'release-4-5-patches'
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commitdiff
2010-09-08
Berk Hess
improved the automatic choice of the number of PME...
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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...
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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
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