BioD PNPI Git Repos - alexxy/gromacs.git/shortlog

biod.pnpi.spb.ru / alexxy / gromacs.git / shortlog

2010-09-25	Rossen Apostolov	mdrun-gpu now doesn't output individual energy term...	commit \| commitdiff \| tree \| snapshot
2010-09-25	Berk Hess	fixed case of opls atom types in share/top/ions.itp...	commit \| commitdiff \| tree \| snapshot
2010-09-24	David van der...	Updated to reflect bug 557.	commit \| commitdiff \| tree \| snapshot
2010-09-23	Mark Abraham	Fixes for g_chi for bugzilla 569, so that it now uses...	commit \| commitdiff \| tree \| snapshot
2010-09-23	Mark Abraham	Extensions to the gmx_residuetypes_t API to meet the...	commit \| commitdiff \| tree \| snapshot
2010-09-23	Roland Schulz	vmdio read the box but didn't mark it as beeing read...	commit \| commitdiff \| tree \| snapshot
2010-09-22	Roland Shulz	MCH3S was missing	commit \| commitdiff \| tree \| snapshot
2010-09-22	Sander Pronk	Added missing includes to gmx_tune_pme.c	commit \| commitdiff \| tree \| snapshot
2010-09-22	Berk Hess	added a warning/note for bond oscillational periods...	commit \| commitdiff \| tree \| snapshot
2010-09-21	Berk Hess	added check for tau_t<=0 with integrator sd	commit \| commitdiff \| tree \| snapshot
2010-09-21	Berk Hess	fixed incorrect gmxcheck comparison of ir->separate_dhd...	commit \| commitdiff \| tree \| snapshot
2010-09-21	Carsten Kutzner	Added missing #ifdef around MPI directive	commit \| commitdiff \| tree \| snapshot
2010-09-21	Rossen Apostolov	Fixed missing installation of the openmm_api_wrapper...	commit \| commitdiff \| tree \| snapshot
2010-09-21	Berk Hess	improved the initial guess and fitting weights for...	commit \| commitdiff \| tree \| snapshot
2010-09-21	Berk Hess	removed g_analyze confusing fitting messages about...	commit \| commitdiff \| tree \| snapshot
2010-09-20	Szilard Pall	FindFFT?[F] scripts can use a path provided in FFTWx...	commit \| commitdiff \| tree \| snapshot
2010-09-20	Berk Hess	fixed too small fixed array in grompp top reading ...	commit \| commitdiff \| tree \| snapshot
2010-09-20	Rossen Apostolov	Added do_multiprot in src/contrib, thanks to Ran Friedman	commit \| commitdiff \| tree \| snapshot
2010-09-20	David van der...	Merge branch 'release-4-5-patches' of git@git.gromacs...	commit \| commitdiff \| tree \| snapshot
2010-09-20	David van der...	Fixed bug bugzilla.gromacs.org/show_bug.cgi?id=564...	commit \| commitdiff \| tree \| snapshot
2010-09-20	Carsten Kutzner	gmx_pme_error now uses at most all charges for the...	commit \| commitdiff \| tree \| snapshot
2010-09-20	Per Larsson	Changes to GB non-polar solvation calculations	commit \| commitdiff \| tree \| snapshot
2010-09-20	Teemu Murtola	Fixes for selection modifier initialization.	commit \| commitdiff \| tree \| snapshot
2010-09-19	Roland Schulz	fixed box vector read in vmdio	commit \| commitdiff \| tree \| snapshot
2010-09-17	Carsten Kutzner	Fixed reproducibility of g_pme_error results in parallel	commit \| commitdiff \| tree \| snapshot
2010-09-17	Sander Pronk	Fixed more checkpointing issues with .edr dh data.	commit \| commitdiff \| tree \| snapshot
2010-09-17	Sander Pronk	Checkpoints backward-compatible + more consistency...	commit \| commitdiff \| tree \| snapshot
2010-09-17	Sander Pronk	Fixed checkpointing bug with g_bar energies	commit \| commitdiff \| tree \| snapshot
2010-09-17	Berk Hess	Revert "added GB non-polar solvation energy term to...	commit \| commitdiff \| tree \| snapshot
2010-09-17	Christoph Junghans	configure: power6 and fortran can now be enabled at...	commit \| commitdiff \| tree \| snapshot
2010-09-17	Christoph Junghans	configure: fortran kernels can also be compiled with...	commit \| commitdiff \| tree \| snapshot
2010-09-17	Berk Hess	added GB non-polar solvation energy term to the log...	commit \| commitdiff \| tree \| snapshot
2010-09-17	Berk Hess	fixed free-energy giving a fatal-error when GB12, GB13...	commit \| commitdiff \| tree \| snapshot
2010-09-17	Berk Hess	added hint to g_traj warning	commit \| commitdiff \| tree \| snapshot
2010-09-16	kyleb	Changed gmx_log_open to fix FAH Checkpointing; see...	commit \| commitdiff \| tree \| snapshot
2010-09-16	David van der...	Corrected name of one of the developers listed in header.	commit \| commitdiff \| tree \| snapshot
2010-09-16	Berk Hess	fixed the maximum print for g_traj -cv and -cf	commit \| commitdiff \| tree \| snapshot
2010-09-16	Sander Pronk	eneconv now warns when throwing away blocks with dH...	commit \| commitdiff \| tree \| snapshot
2010-09-16	Pär Bjelkmar	Merge branch 'release-4-5-patches' of git://git.gromacs...	commit \| commitdiff \| tree \| snapshot
2010-09-16	Sander Pronk	Improved performance of g_bar while reading .edr files...	commit \| commitdiff \| tree \| snapshot
2010-09-16	Pär Bjelkmar	Atom-based charge groups in CHARMM.	commit \| commitdiff \| tree \| snapshot
2010-09-16	Berk Hess	fixed some minor issues with g_traj -cv and -cf	commit \| commitdiff \| tree \| snapshot
2010-09-16	Berk Hess	tau_t=-1 now works in grompp and with SD	commit \| commitdiff \| tree \| snapshot
2010-09-15	Berk Hess	fixed g_traj segv when ran without pbc	commit \| commitdiff \| tree \| snapshot
2010-09-15	Berk Hess	fixed charge group radius LJ check, which could produce...	commit \| commitdiff \| tree \| snapshot
2010-09-15	Berk Hess	added missing F_PIDIHS case to topsort free energy...	commit \| commitdiff \| tree \| snapshot
2010-09-15	Berk Hess	added GMX_MAX_THREADS env.var. to set the maximum numbe...	commit \| commitdiff \| tree \| snapshot
2010-09-15	Christoph Junghans	configure: added missing quotes	commit \| commitdiff \| tree \| snapshot
2010-09-15	Sander Pronk	More scheduler-friendly locks for gmxfio	commit \| commitdiff \| tree \| snapshot
2010-09-15	Christoph Junghans	Fixed synchronization counter update for pwr6 kernels	commit \| commitdiff \| tree \| snapshot
2010-09-14	Teemu Murtola	Fixed version generation script to work on Macs.	commit \| commitdiff \| tree \| snapshot
2010-09-14	Berk Hess	fixed memory allocation and access issues when reading...	commit \| commitdiff \| tree \| snapshot
2010-09-14	Berk Hess	grompp option -pp now always writes to cwd	commit \| commitdiff \| tree \| snapshot
2010-09-14	Berk Hess	g_density now normalizes every frame separately	commit \| commitdiff \| tree \| snapshot
2010-09-14	Carsten Kutzner	Removed unused code from g_pme_error	commit \| commitdiff \| tree \| snapshot
2010-09-14	Berk Hess	g_density now normalizes with the average volume instea...	commit \| commitdiff \| tree \| snapshot
2010-09-14	Berk Hess	fixed incorrect reference position of position restrain...	commit \| commitdiff \| tree \| snapshot
2010-09-14	David van der...	Fixed bug 553 by checking whether an atom name is longe...	commit \| commitdiff \| tree \| snapshot
2010-09-14	Mark Abraham	When grompp failed to find the forcefield, the error...	commit \| commitdiff \| tree \| snapshot
2010-09-14	Mark Abraham	Formatting fixes to documentation	commit \| commitdiff \| tree \| snapshot
2010-09-13	Per Larsson	When using GBSA, the note encouraging PME over plain...	commit \| commitdiff \| tree \| snapshot
2010-09-13	Rossen Apostolov	Added dependencies for openmm_api_wrapper	commit \| commitdiff \| tree \| snapshot
2010-09-13	Rossen Apostolov	Added library dependency for gmx_gpu_utils	commit \| commitdiff \| tree \| snapshot
2010-09-13	Berk Hess	fixed grompp -t frame choice for trajectories with...	commit \| commitdiff \| tree \| snapshot
2010-09-13	Berk Hess	state switches between the cpt and tpr file in mdrun...	commit \| commitdiff \| tree \| snapshot
2010-09-13	Berk Hess	added check and warning for no velocities in grompp...	commit \| commitdiff \| tree \| snapshot
2010-09-12	David van der...	Fixed demo to work with new pdb2gmx that requires two...	commit \| commitdiff \| tree \| snapshot
2010-09-10	Berk Hess	turned on checkpointing with nstlist=0	commit \| commitdiff \| tree \| snapshot
2010-09-10	Berk Hess	removed the lower bound check on test particle insertio...	commit \| commitdiff \| tree \| snapshot
2010-09-10	Berk Hess	removed tip5p from charmm27.ff/watermodels.dat, since...	commit \| commitdiff \| tree \| snapshot
2010-09-10	Berk Hess	made sure the energy history from a checkpoint file...	commit \| commitdiff \| tree \| snapshot
2010-09-10	Teemu Murtola	CMake documentation improvements (bug #539).	commit \| commitdiff \| tree \| snapshot
2010-09-09	Mark Abraham	Added TIP5p to CHARMM forcefield by analogy with AMBER0...	commit \| commitdiff \| tree \| snapshot
2010-09-09	Mark Abraham	Spelling fix	commit \| commitdiff \| tree \| snapshot
2010-09-09	Sander Pronk	Fixed a deadlock while closing files.	commit \| commitdiff \| tree \| snapshot
2010-09-09	Berk Hess	added SSE overflow check for TPI	commit \| commitdiff \| tree \| snapshot
2010-09-09	Berk Hess	the force tables are now continued linearly from nearly...	commit \| commitdiff \| tree \| snapshot
2010-09-09	Sander Pronk	Fixed segv in trajana due to wrong cell index calculation.	commit \| commitdiff \| tree \| snapshot
2010-09-09	Gerrit Groenhof	added environment variable to run orca in parallel	commit \| commitdiff \| tree \| snapshot
2010-09-08	Sander Pronk	Fixed segv while reading overly long lines in xvgr.c	commit \| commitdiff \| tree \| snapshot
2010-09-08	hess	mdrun now also generates a fatal error for nnodes with...	commit \| commitdiff \| tree \| snapshot
2010-09-08	Szilard Pall	Fixed binary/lib suffixing inconsistencies (bug 539)	commit \| commitdiff \| tree \| snapshot
2010-09-08	Berk Hess	improved the automatic choice of the number of PME...	commit \| commitdiff \| tree \| snapshot
2010-09-08	Per Larsson	Fixed atomtype H0 for GBSA in amber03	commit \| commitdiff \| tree \| snapshot
2010-09-08	Berk Hess	added MCH3S atom type for Charmm for virtual sites...	commit \| commitdiff \| tree \| snapshot
2010-09-08	Mark Abraham	Added note to g_covar about memory costs and managing...	commit \| commitdiff \| tree \| snapshot
2010-09-07	Berk Hess	changed the order of the outer loops in the fft5d trans...	commit \| commitdiff \| tree \| snapshot
2010-09-07	Berk Hess	removed empty edr and xtc files with nm	commit \| commitdiff \| tree \| snapshot
2010-09-07	Berk Hess	removed (nan) average printing with normal modes	commit \| commitdiff \| tree \| snapshot
2010-09-07	Berk Hess	fixed crash with parallel nm with cut-off's	commit \| commitdiff \| tree \| snapshot
2010-09-07	Szilard Pall	fixed warnings caused by some uninitialized variables	commit \| commitdiff \| tree \| snapshot
2010-09-07	Sander Pronk	Fixed segfault in g_bar with unequally distributed...	commit \| commitdiff \| tree \| snapshot
2010-09-06	Szilard Pall	Mark advanced variables/options that are not relevant...	commit \| commitdiff \| tree \| snapshot
2010-09-06	Szilard Pall	Mark advanced GMX_BINARY_SUFFIX and GMX_LIBS_SUFFIX...	commit \| commitdiff \| tree \| snapshot
2010-09-06	Rossen Apostolov	Added a note that running in double precision is slower.	commit \| commitdiff \| tree \| snapshot
2010-09-06	Rossen Apostolov	A lot of CMake options are now marked as advanced since...	commit \| commitdiff \| tree \| snapshot
2010-09-06	Sander Pronk	Merge branch 'release-4-5-patches' of git.gromacs.org...	commit \| commitdiff \| tree \| snapshot
2010-09-06	Sander Pronk	Fixed reading of older .xvg file formats in g_bar	commit \| commitdiff \| tree \| snapshot
2010-09-06	Teemu Murtola	Improved package version handling in CMake.	commit \| commitdiff \| tree \| snapshot
2010-09-06	Sander Pronk	Fixed misinterpretation of -b and -e in g_bar.	commit \| commitdiff \| tree \| snapshot
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