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

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

[alexxy/gromacs.git] / src / mdlib / vsite.c

2014-08-25	Berk Hess	Fixed bugs in vsiteN with OpenMP	blob \| commitdiff \| raw
2013-04-19	Teemu Murtola	Merge branch 'release-4-5-patches'	blob \| commitdiff \| raw \| diff to current
2013-03-26	Roland Schulz	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2013-02-20	Mark Abraham	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2013-01-24	Han Wang	fix invalid read in construct_vsites	blob \| commitdiff \| raw \| diff to current
2013-01-22	Mark Abraham	Merge "added missing cleanup of some nbnxn_cuda data...	blob \| commitdiff \| raw \| diff to current
2013-01-18	Roland Schulz	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2013-01-18	Roland Schulz	Code beautification with uncrustify	blob \| commitdiff \| raw \| diff to current
2013-01-18	Mark Abraham	Fixing copyright issues and code contributors	blob \| commitdiff \| raw \| diff to current
2013-01-17	Mark Abraham	Merge branch 'release-4-5-patches' into release-4-6	blob \| commitdiff \| raw \| diff to current
2013-01-11	Roland Schulz	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-12-10	Christoph Junghans	Merge "force C++ linking of the gpu_utils" into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-12-05	Mark Abraham	Merge "don't auto-set nvcc host compiler with cmake...	blob \| commitdiff \| raw \| diff to current
2012-12-05	Mark Abraham	Merge "Keep FindCUDA quiet when it is not useful" into...	blob \| commitdiff \| raw \| diff to current
2012-12-05	Mark Abraham	Merge "Remove TEST_TMPI_ATOMICS_ONLY" into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-12-05	Mark Abraham	Merge "Re-apply -dev version name between beta 1 and...	blob \| commitdiff \| raw \| diff to current
2012-12-05	Roland Schulz	Merge "fixed segv in Verlet pair-search with trilinic...	blob \| commitdiff \| raw \| diff to current
2012-12-05	Mark Abraham	Merge "Fixed labelling of g_hbond plots" into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-12-05	Roland Schulz	Merge "fixed incorrect virial with virtual sites and...	blob \| commitdiff \| raw \| diff to current
2012-12-05	Berk Hess	fixed incorrect virial with virtual sites and OpenMP	blob \| commitdiff \| raw \| diff to current
2012-11-29	Mark Abraham	Update copyright statements and change license to LGPL	blob \| commitdiff \| raw \| diff to current
2012-11-26	Roland Schulz	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-11-20	Roland Schulz	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-11-03	Roland Schulz	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-10-25	Roland Schulz	Merge "fix CUDA non-bonded kernel pointer assignment...	blob \| commitdiff \| raw \| diff to current
2012-10-23	Roland Schulz	Merge "added OpenMP parallelization for virtual sites...	blob \| commitdiff \| raw \| diff to current
2012-10-22	Berk Hess	added OpenMP parallelization for virtual sites	blob \| commitdiff \| raw \| diff to current
2012-03-28	Szilard Pall	Merge branch 'release-4-5-patches' into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-03-27	Berk Hess	added correction for PME virial with non-linear virtual...	blob \| commitdiff \| raw \| diff to current
2011-01-30	David van der Spoel	Merge branch 'release-4-5-patches' into orderparm	blob \| commitdiff \| raw \| diff to current
2010-08-25	Rossen Apostolov	Redefine the default boolean type to gmx_bool.	blob \| commitdiff \| raw \| diff to current
2010-06-09	Gerrit Groenhof	Merge branch 'master' into qmmm	blob \| commitdiff \| raw \| diff to current
2010-04-27	Berk Hess	resolved merge conflicts	blob \| commitdiff \| raw \| diff to current
2010-03-02	Roland Schulz	Merge branch 'release-4-0-patches'	blob \| commitdiff \| raw \| diff to current
2010-02-05	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-02-03	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-02-02	Sander Pronk	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-02-02	Berk Hess	fixed crash with vsites and PD	blob \| commitdiff \| raw \| diff to current
2010-02-02	Berk Hess	fixed crash with vsites and PD	blob \| commitdiff \| raw \| diff to current
2010-01-20	Berk Hess	merged in the git master vsite particle decomposition...	blob \| commitdiff \| raw \| diff to current
2009-12-06	Erik Lindahl	Merge branch 'release-4-0-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2009-12-05	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-11-27	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-11-24	Berk	fixed a segv due to the last vsite fix	blob \| commitdiff \| raw \| diff to current
2009-10-16	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-10-05	Teemu Murtola	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-10-05	Berk	fixed bug introduced in the previous commit	blob \| commitdiff \| raw \| diff to current
2009-09-30	Berk Hess	fixed v-site pbc bug with charge groups consisting...	blob \| commitdiff \| raw \| diff to current
2009-09-30	Berk Hess	fixed v-site pbc bug with charge groups consisting...	blob \| commitdiff \| raw \| diff to current
2009-09-09	Michael Shirts	Merge branch 'master' of git://git.gromacs.org/gromacs	blob \| commitdiff \| raw \| diff to current
2009-08-30	kasson	Tool merge	blob \| commitdiff \| raw \| diff to current
2009-08-27	Per Larsson	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-08-27	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-08-26	Erik Lindahl	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-08-26	Erik Lindahl	Changed invsqrt() to gmx_invsqrt() to accuracy loss...	blob \| commitdiff \| raw \| diff to current
2009-08-21	Sander Pronk	Merge branch 'thread_mpi'. Threads should work for...	blob \| commitdiff \| raw \| diff to current
2009-07-11	Erik Lindahl	Removed communication check in for PD vsite, buggy.	blob \| commitdiff \| raw \| diff to current
2009-07-11	Erik Lindahl	Rewrote vsite PD communication to only require one...	blob \| commitdiff \| raw \| diff to current
2009-07-10	Erik Lindahl	Fixed incorrect forces on vsites spread over nodes...	blob \| commitdiff \| raw \| diff to current
2009-07-10	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-07-10	Erik Lindahl	Fixed parallel vsited with PD to work with local topologies	blob \| commitdiff \| raw \| diff to current
2009-06-24	Sander Pronk	Merge branch 'thread_mpi' of git@git.gromacs.org:gromac...	blob \| commitdiff \| raw \| diff to current
2009-06-24	Sander Pronk	Many thread-safety fixes in mdlib; better error reporti...	blob \| commitdiff \| raw \| diff to current
2009-06-17	Sander Pronk	Merge branch 'thread_mpi'	blob \| commitdiff \| raw \| diff to current
2009-06-17	Berk Hess	removed static variables	blob \| commitdiff \| raw \| diff to current
2009-06-04	Erik Lindahl	Removed Id tags from master branch since they will...	blob \| commitdiff \| raw \| diff to current
2009-01-06	hess	fixed a pbc problem with single atom cg vsites	blob \| commitdiff \| raw \| diff to current
2009-01-06	hess	fixed a pbc problem with single atom cg vsites	blob \| commitdiff \| raw \| diff to current
2008-11-06	hess	removed the restriction of charge groups with only...	blob \| commitdiff \| raw \| diff to current
2008-11-06	hess	removed the restriction of charge groups with only...	blob \| commitdiff \| raw \| diff to current
2008-08-12	hess	introced a new structure for the local topology in...	blob \| commitdiff \| raw \| diff to current
2008-08-08	hess	fixed vsite segv's caused by the gmx_mtop_t changes	blob \| commitdiff \| raw \| diff to current
2008-08-05	hess	t_topology is now partially replaced by gmx_mtop_t...	blob \| commitdiff \| raw \| diff to current
2008-03-07	hess	reorganized the pbc code, there is now an extra pbc_dx...	blob \| commitdiff \| raw \| diff to current
2008-02-02	hess	removed a array from t_block for cgs and mols, renamed...	blob \| commitdiff \| raw \| diff to current
2008-01-25	hess	moved all ring communication routines to partdec.c...	blob \| commitdiff \| raw \| diff to current
2008-01-22	hess	added parameter n for vsiten	blob \| commitdiff \| raw \| diff to current
2008-01-04	hess	merged vsite_cog and vsite_com into vsiten	blob \| commitdiff \| raw \| diff to current
2008-01-04	hess	implemented COG and COM vsites	blob \| commitdiff \| raw \| diff to current
2007-11-16	hess	made the shell code compatible with domain decompositio...	blob \| commitdiff \| raw \| diff to current
2007-10-10	lindahl	Fixed vsite4fdn completely. We now conserve energy.	blob \| commitdiff \| raw \| diff to current
2007-10-07	lindahl	Corrected the new vsite4, kind2 force interpolation...	blob \| commitdiff \| raw \| diff to current
2007-10-02	lindahl	Added code for vsite 4fdn force interpolation	blob \| commitdiff \| raw \| diff to current
2007-10-01	lindahl	Added new 4FDN vsite type that should be more stable...	blob \| commitdiff \| raw \| diff to current
2007-08-06	hess	renamed the function oprod (outer product) to cprod...	blob \| commitdiff \| raw \| diff to current
2007-04-21	hess	added debug print for pbc atom	blob \| commitdiff \| raw \| diff to current
2007-04-19	hess	no pbc_dx is now done for intra-cg vsites when pbc...	blob \| commitdiff \| raw \| diff to current
2007-04-19	hess	more vsite pbc memory optimization	blob \| commitdiff \| raw \| diff to current
2007-04-18	hess	mdrun now print the conserved energy for NVT Nose-Hoove...	blob \| commitdiff \| raw \| diff to current
2007-02-13	hess	added pbc=xy and walls, added a separate mdp option...	blob \| commitdiff \| raw \| diff to current
2006-11-06	hess	turned of full pbc with DD when all constraints or...	blob \| commitdiff \| raw \| diff to current
2006-10-17	hess	moved the pbc with DD to the dd_move routines, the...	blob \| commitdiff \| raw \| diff to current
2006-10-16	hess	DD fix: set extra vsite forces to zero	blob \| commitdiff \| raw \| diff to current
2006-10-06	hess	implemented inter charge-group vsites with DD	blob \| commitdiff \| raw \| diff to current
2006-01-20	hess	implemented parallel replica exchange	blob \| commitdiff \| raw \| diff to current
2005-05-28	spoel	Fixed a bug in the force spreading routine for vsite3OUT	blob \| commitdiff \| raw \| diff to current
2005-04-12	hess	added while loops in pbc_dx to correct for multiple...	blob \| commitdiff \| raw \| diff to current
2005-03-31	hess	fixed a virial bug in spread_vsite3FAD introduced in...	blob \| commitdiff \| raw \| diff to current
2005-03-09	hess	fixed virial with virtual sites constructions on the...	blob \| commitdiff \| raw \| diff to current
2004-12-14	hess	renamed all dummy/dummies to vsite/vsites in all filena...	blob \| commitdiff \| raw \| diff to current

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