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

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

2014-09-22	Roland Schulz	Fix message about incorrect usage of dihedral type 9	commit \| commitdiff \| tree \| snapshot
2014-09-09	Szilárd Páll	Fix malformed CUDA version macro check	commit \| commitdiff \| tree \| snapshot
2014-08-30	David van der...	Fixes issue with vsiten and verlet buffers.	commit \| commitdiff \| tree \| snapshot
2014-08-29	Mark Abraham	Version bump after 4.6.7	commit \| commitdiff \| tree \| snapshot
2014-08-28	Berk Hess	Fixed two PME issues with MPI+OpenMP	commit \| commitdiff \| tree \| snapshot
2014-08-25	Berk Hess	Fixed bugs in vsiteN with OpenMP	commit \| commitdiff \| tree \| snapshot
2014-08-15	Carsten Kutzner	Fixed output of eigenvalues in g_covar. Fixes #1575	commit \| commitdiff \| tree \| snapshot
2014-08-11	Stefan Fleischmann	Avoid stack overflow on Windows with CMake > 2.8.10.2	commit \| commitdiff \| tree \| snapshot
2014-08-02	Berk Hess	Fixed PME bug with high OpenMP thread count	commit \| commitdiff \| tree \| snapshot
2014-07-07	Mark Abraham	Version bump after 4.6.6 release	commit \| commitdiff \| tree \| snapshot
2014-06-29	Roland Schulz	Fix detection of i386 in tmpi	commit \| commitdiff \| tree \| snapshot
2014-06-29	David van der...	Fixes #1532, SEGV in g_current.	commit \| commitdiff \| tree \| snapshot
2014-06-28	Roland Schulz	Another MacOSX rpath fix	commit \| commitdiff \| tree \| snapshot
2014-06-26	Roland Schulz	Fix MacOSX rpath	commit \| commitdiff \| tree \| snapshot
2014-06-25	David van der...	Added check for domain decomposition and shells.	commit \| commitdiff \| tree \| snapshot
2014-06-24	David van der...	Added check in grompp for shells and inputrec issues.	commit \| commitdiff \| tree \| snapshot
2014-06-24	Berk Hess	Fixed the sign of mass perturbed contribution	commit \| commitdiff \| tree \| snapshot
2014-06-24	Erik Lindahl	Fixed recent bug with disp.corr. and vdwtype=shift	commit \| commitdiff \| tree \| snapshot
2014-06-24	Rossen Apostolov	Extend version checking/warnings for checkpoint continu...	commit \| commitdiff \| tree \| snapshot
2014-06-23	Rossen Apostolov	Added tip5p to the list of watermodels in some FF.	commit \| commitdiff \| tree \| snapshot
2014-06-22	David van der...	Implemented fatal error for nstcalcenergy!=1 with shells.	commit \| commitdiff \| tree \| snapshot
2014-06-22	Rossen Apostolov	More clear message for undefined pullgroups.	commit \| commitdiff \| tree \| snapshot
2014-06-20	Berk Hess	Fix g_mindist with pbc=XY	commit \| commitdiff \| tree \| snapshot
2014-06-20	Rossen Apostolov	Fixed typo in oplsaa ASPH charges.	commit \| commitdiff \| tree \| snapshot
2014-06-20	Roland Schulz	Fix that seeking was wrong if frame time was modified	commit \| commitdiff \| tree \| snapshot
2014-06-20	Berk Hess	Fixed shells with particle decomposition	commit \| commitdiff \| tree \| snapshot
2014-06-19	Roland Schulz	Fix ref error in constraint pull code	commit \| commitdiff \| tree \| snapshot
2014-06-18	Erik Lindahl	Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...	commit \| commitdiff \| tree \| snapshot
2014-06-18	Berk Hess	Fixed sign error in posres dvdl	commit \| commitdiff \| tree \| snapshot
2014-06-17	Erik Lindahl	Disabled replica exchange when T not in order	commit \| commitdiff \| tree \| snapshot
2014-06-17	Carlo Camilloni	Fix a Replica Exchange output problem	commit \| commitdiff \| tree \| snapshot
2014-06-17	Berk Hess	Updated mdrun -npme documentation	commit \| commitdiff \| tree \| snapshot
2014-06-17	Roland Schulz	Fix that skipping fails if target is 2nd frame	commit \| commitdiff \| tree \| snapshot
2014-06-17	Berk Hess	Removed rounding issue in nbnxn Ewald table	commit \| commitdiff \| tree \| snapshot
2014-06-14	Berk Hess	Fixed PME bug with #OpenMP-threads a large prime	commit \| commitdiff \| tree \| snapshot
2014-06-14	Erik Lindahl	Make sure figure legends are adapted to xmgr/xmgrace	commit \| commitdiff \| tree \| snapshot
2014-06-13	Berk Hess	Changed appending file name error message	commit \| commitdiff \| tree \| snapshot
2014-06-13	David van der...	Fix memory-usage error in g_chi	commit \| commitdiff \| tree \| snapshot
2014-06-13	Erik Lindahl	Force g_bond to use structure file	commit \| commitdiff \| tree \| snapshot
2014-06-13	Berk Hess	Made shells work with the Verlet scheme	commit \| commitdiff \| tree \| snapshot
2014-06-12	Erik Lindahl	Added dummy mass for charmm TYR aromatic vsites	commit \| commitdiff \| tree \| snapshot
2014-06-12	Berk Hess	Fixed perturbed wall interactions	commit \| commitdiff \| tree \| snapshot
2014-06-12	Berk Hess	Made gmxcheck -rmsd work again with forces	commit \| commitdiff \| tree \| snapshot
2014-06-12	Erik Lindahl	Make sure genrestr uses the disre_up2 parameter	commit \| commitdiff \| tree \| snapshot
2014-06-11	Rossen Apostolov	Mapped HIS1 to HSD in charmm27.	commit \| commitdiff \| tree \| snapshot
2014-06-11	Berk Hess	Made repl_ex time step more readable	commit \| commitdiff \| tree \| snapshot
2014-06-11	Erik Lindahl	Avoid writing xvgr formatting with -xvg none	commit \| commitdiff \| tree \| snapshot
2014-06-10	Rossen Apostolov	Print in higher precision repl_ex timestep.	commit \| commitdiff \| tree \| snapshot
2014-06-10	Erik Lindahl	Process negative sigma correctly with combrule 2 or 3	commit \| commitdiff \| tree \| snapshot
2014-06-09	Rossen Apostolov	Issue a warning for using gmx_rms -prev with large...	commit \| commitdiff \| tree \| snapshot
2014-06-09	Rossen Apostolov	Fixed typo in description of conversion factors.	commit \| commitdiff \| tree \| snapshot
2014-06-05	Berk Hess	Fixed shift and switch modifiers, particularly for...	commit \| commitdiff \| tree \| snapshot
2014-06-05	Berk Hess	Fix constraint virial with multiple time stepping	commit \| commitdiff \| tree \| snapshot
2014-06-04	Rossen Apostolov	Updated C-/N-terminal partial charges in Amber03.ff.	commit \| commitdiff \| tree \| snapshot
2014-06-02	Berk Hess	Fixed g_energy Einstein viscosity	commit \| commitdiff \| tree \| snapshot
2014-05-22	Roland Schulz	Fix memory issue in solvate	commit \| commitdiff \| tree \| snapshot
2014-05-22	Rossen Apostolov	Normal modes don't work currently with virtual sites...	commit \| commitdiff \| tree \| snapshot
2014-05-22	Mark Abraham	Add fatal errors for VV and twin-range MTS	commit \| commitdiff \| tree \| snapshot
2014-05-20	Justin Lemkul	Improvements to the g_lie help description.	commit \| commitdiff \| tree \| snapshot
2014-05-20	Rossen Apostolov	Added a note about using direction-periodic pulling.	commit \| commitdiff \| tree \| snapshot
2014-05-20	Rossen Apostolov	Added a note about unsupported Verlet cutoff + Buckingham.	commit \| commitdiff \| tree \| snapshot
2014-05-16	David van der...	Fixes a complicated bug in g_anaeig.	commit \| commitdiff \| tree \| snapshot
2014-05-13	Mark Abraham	Prohibit AVX_256 with buggy gcc 4.6.1	commit \| commitdiff \| tree \| snapshot
2014-05-09	Alexey Shvetsov	Fix clang 3.5 warnings regarding abs	commit \| commitdiff \| tree \| snapshot
2014-05-05	Pino Toscano	cmake: enable shared libraries by default on Hurd	commit \| commitdiff \| tree \| snapshot
2014-04-29	Berk Hess	Removed truncation of nrdf in v-rescale thermostat	commit \| commitdiff \| tree \| snapshot
2014-04-22	Roland Schulz	Fix memory error in asc format IO	commit \| commitdiff \| tree \| snapshot
2014-04-21	Michael Shirts	Issue warnings for potential switch w/o defining switch...	commit \| commitdiff \| tree \| snapshot
2014-04-09	Carlo Camilloni	Fixed g_rmsdist NOE calculation	commit \| commitdiff \| tree \| snapshot
2014-04-07	Mark Abraham	Fix invalid dereference in g_tune_pme	commit \| commitdiff \| tree \| snapshot
2014-04-07	Erik Lindahl	Make sure water optimization is disabled for esoteric...	commit \| commitdiff \| tree \| snapshot
2014-03-24	Berk Hess	Adds cut-off checks for triclinic domain decomposition	commit \| commitdiff \| tree \| snapshot
2014-03-23	Berk Hess	Fixed bug in parallel v/f constraining	commit \| commitdiff \| tree \| snapshot
2014-03-17	Mark Abraham	House-keeping for MTTK	commit \| commitdiff \| tree \| snapshot
2014-03-14	Carsten Kutzner	Avoid cross product with zero vector in rotational...	commit \| commitdiff \| tree \| snapshot
2014-03-14	Carsten Kutzner	The van der Waals radius must equal the Coulomb radius...	commit \| commitdiff \| tree \| snapshot
2014-03-02	Teemu Murtola	Fix incorrect grid cell size in g_sas -nopbc	commit \| commitdiff \| tree \| snapshot
2014-03-01	Mark Abraham	Add fatal error for Andersen+constraints+DD	commit \| commitdiff \| tree \| snapshot
2014-02-28	Szilard Pall	Improved CUDA non-bonded kernel performance	commit \| commitdiff \| tree \| snapshot
2014-02-24	Mark Abraham	Permit warning-free use of Andersen thermostat	commit \| commitdiff \| tree \| snapshot
2014-02-21	Szilard Pall	portability aspects in install guide + minor tweaks	commit \| commitdiff \| tree \| snapshot
2014-02-21	Mark Abraham	Reinstate shell code with DD	commit \| commitdiff \| tree \| snapshot
2014-02-20	Christoph Junghans	added gmx_is_{single,double}_precision	commit \| commitdiff \| tree \| snapshot
2014-02-20	Roland Schulz	Fix aligned store to unaligned memory	commit \| commitdiff \| tree \| snapshot
2014-02-20	Mark Abraham	avoid mdrun crash when rdtscp is not supported	commit \| commitdiff \| tree \| snapshot
2014-02-11	Jan Henning...	Added safety check for fitting group in anaeig.	commit \| commitdiff \| tree \| snapshot
2014-02-08	Mark Abraham	Issue fatal errors rather than use broken shell code	commit \| commitdiff \| tree \| snapshot
2014-02-03	Christoph Junghans	cmake eats slashes	commit \| commitdiff \| tree \| snapshot
2014-01-29	Mark Abraham	Keep clang Address Sanitizer happy	commit \| commitdiff \| tree \| snapshot
2014-01-28	Christoph Junghans	cmake: added FFTW_URL to allow easy offline build	commit \| commitdiff \| tree \| snapshot
2014-01-28	Mark Abraham	Remove unused fplog	commit \| commitdiff \| tree \| snapshot
2014-01-28	Mark Abraham	Unify logic for timing counts	commit \| commitdiff \| tree \| snapshot
2014-01-28	Szilárd Páll	clarified OpenMP-related things in mdrun help/man	commit \| commitdiff \| tree \| snapshot
2014-01-09	David van der...	Fixed precision in thermal expansion coefficient calc.	commit \| commitdiff \| tree \| snapshot
2014-01-08	Peter Kasson	Checkpointing fix for Native Client	commit \| commitdiff \| tree \| snapshot
2013-12-29	Peter Kasson	Patch for Native Client builds.	commit \| commitdiff \| tree \| snapshot
2013-12-29	Christoph Junghans	cmake: make GMX_BUILD_OWN_FFTW work without fortran...	commit \| commitdiff \| tree \| snapshot
2013-12-26	Carsten Kutzner	Pass on default value of radstep in make_edi	commit \| commitdiff \| tree \| snapshot
2013-12-25	Carsten Kutzner	Essential dynamics: move bNeedDoEdsam evaluation to...	commit \| commitdiff \| tree \| snapshot
2013-12-23	Carsten Kutzner	Fixed essential dynamics (ED) continuation from .cpt...	commit \| commitdiff \| tree \| snapshot
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