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

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2019-02-08	David van der Spoel	Tests for listed force potentials.	commit \| commitdiff \| tree
2019-02-04	Mark Abraham	Remove SIMD support from group scheme	commit \| commitdiff \| tree
2019-02-04	Paul Bauer	Fix segmentation fault in minimize	commit \| commitdiff \| tree
2019-02-02	Roland Schulz	Renamed listed-forces to listed_forces	commit \| commitdiff \| tree
2019-01-26	David van der Spoel	Fixed some typos in comments.	commit \| commitdiff \| tree
2019-01-23	Paul Bauer	Move QMMM charge setting to grompp	commit \| commitdiff \| tree
2019-01-21	Mark Abraham	Clean up initialize_lambdas	commit \| commitdiff \| tree
2019-01-21	Kevin Boyd	Convert gmx_update_t to C++	commit \| commitdiff \| tree
2019-01-17	David van der Spoel	Allow multiple coordinate sets in listed_forces test.	commit \| commitdiff \| tree
2019-01-17	David van der Spoel	Moved one regressiontest to core gromacs.	commit \| commitdiff \| tree
2019-01-13	Mark Abraham	Improve use of gmxpreprocess headers	commit \| commitdiff \| tree
2018-12-31	Kevin Boyd	Free more memory in constraints cleanup	commit \| commitdiff \| tree
2018-12-30	David van der Spoel	Moved input files for tests to simulation database.	commit \| commitdiff \| tree
2018-12-28	Kevin Boyd	Change t_extmass pointers to std::vector	commit \| commitdiff \| tree
2018-12-28	Kevin Boyd	Convert gmx_stochd_t to C++	commit \| commitdiff \| tree
2018-12-27	Szilárd Páll	Use std::swap in LINCS	commit \| commitdiff \| tree
2018-12-27	Berk Hess	Use AtomPair for LINCS indexing	commit \| commitdiff \| tree
2018-12-27	Artem Zhmurov	The tests for LINCS and SHAKE constraints.	commit \| commitdiff \| tree
2018-12-27	Berk Hess	Use arrayref in LINCS	commit \| commitdiff \| tree
2018-12-27	Kevin Boyd	Use std::vector for trotter_seq	commit \| commitdiff \| tree
2018-12-27	Kevin Boyd	Make all thread-mpi threads release cr structure	commit \| commitdiff \| tree
2018-12-26	Kevin Boyd	Fix small leaks in do_md cleanup	commit \| commitdiff \| tree
2018-12-22	David van der Spoel	Revert "Removed t_topology from gmx msd"	commit \| commitdiff \| tree
2018-12-05	David van der Spoel	Added new testing code for normal mode analysis.	commit \| commitdiff \| tree
2018-12-04	David van der Spoel	Small update to mdrun tests.	commit \| commitdiff \| tree
2018-12-04	David van der Spoel	Removed gmx morph	commit \| commitdiff \| tree
2018-12-04	David van der Spoel	Removed gmx dyndom	commit \| commitdiff \| tree
2018-12-04	David van der Spoel	Removed gmx anadock	commit \| commitdiff \| tree
2018-11-21	David van der Spoel	Merge branch 'release-2019'	commit \| commitdiff \| tree
2018-11-19	Mark Abraham	Fix inefficient shell minimization	commit \| commitdiff \| tree
2018-11-18	David van der Spoel	Added citation for new analysis functionality.	commit \| commitdiff \| tree
2018-11-08	Paul Bauer	Actually fix gmx helix segmentation fault	commit \| commitdiff \| tree
2018-10-15	Mark Abraham	Improve robustness of end-to-end testing	commit \| commitdiff \| tree
2018-06-22	Mark Abraham	Update energy and trajectory frame types	commit \| commitdiff \| tree
2018-06-12	Mark Abraham	Prepare for GROMACS 2019 release notes	commit \| commitdiff \| tree
2018-06-12	David van der Spoel	Let gmx nmeig print thermochemistry.	commit \| commitdiff \| tree
2018-03-16	David van der Spoel	Split off entropy calculation to separate file.	commit \| commitdiff \| tree
2018-01-04	Erik Lindahl	Improve frame time/step handling in trjconv	commit \| commitdiff \| tree
2018-01-03	Erik Lindahl	Fix trjconv for tdump<frame timestep	commit \| commitdiff \| tree
2018-01-01	Erik Lindahl	Fix gmx density for non-mass calculations	commit \| commitdiff \| tree
2017-12-28	David van der Spoel	Fixes and updates for xplor2gml.pl and atom_nom.tbl	commit \| commitdiff \| tree
2017-10-17	David van der Spoel	Fixed missing entries in nrnb arrays.	commit \| commitdiff \| tree
2016-10-01	Berk Hess	Fix inputrec initialization in 4 tools	commit \| commitdiff \| tree
2016-08-24	David van der Spoel	Added documentation for shell potentials.	commit \| commitdiff \| tree
2016-06-27	David van der Spoel	Made gmx dos work again.	commit \| commitdiff \| tree
2016-03-23	David van der Spoel	Removed srenew that was making array smaller incorrectly.	commit \| commitdiff \| tree
2016-01-20	David van der Spoel	Couple of new quotes	commit \| commitdiff \| tree
2015-11-24	David van der Spoel	Fixes newly introduced bug in make_ndx.	commit \| commitdiff \| tree
2015-11-23	David van der Spoel	Moved domdec structures out of commrec.h.	commit \| commitdiff \| tree
2015-11-21	David van der Spoel	Merged legacyheaders/types/qmmmrec.h into mdlib/qmmm.h	commit \| commitdiff \| tree
2015-11-20	David van der Spoel	Moved legacyheaders/types/group.h to mdtypes.	commit \| commitdiff \| tree
2015-11-20	David van der Spoel	Merged legacyheaders/types/ns.h and nblist.h to mdtypes...	commit \| commitdiff \| tree
2015-11-20	David van der Spoel	Combine enums.h and names*.	commit \| commitdiff \| tree
2015-11-20	David van der Spoel	Merged legacyheaders/nrnb.h and types/nrnb.h to gmxlib.	commit \| commitdiff \| tree
2015-11-20	David van der Spoel	Moved mdatom.h from legacyheader/types to mdtypes.	commit \| commitdiff \| tree
2015-11-15	David van der Spoel	Merged legacyheaders/types/state.h into mdtypes/state.h	commit \| commitdiff \| tree
2015-11-13	David van der Spoel	Moved genborn.h to mdlib	commit \| commitdiff \| tree
2015-11-12	David van der Spoel	Moved txtdump.* to fileio.	commit \| commitdiff \| tree
2015-10-15	David van der Spoel	Freed memory in legacy statistics routines.	commit \| commitdiff \| tree
2015-10-03	David van der Spoel	Removed simple.h	commit \| commitdiff \| tree
2015-09-30	David van der Spoel	Removed types/nblist.h and types/nsgrid.h from typedefs.h	commit \| commitdiff \| tree
2015-09-30	David van der Spoel	Removed types/mdatom.h from typedefs.h	commit \| commitdiff \| tree
2015-09-29	David van der Spoel	Removed types/inputrec.h from typedefs.h and releted...	commit \| commitdiff \| tree
2015-09-29	David van der Spoel	Fixes bug in the computation of Coefficient of Thermal...	commit \| commitdiff \| tree
2015-09-22	David van der Spoel	Removed legacyheaders/types/commrec_fwd.h from typedef.h	commit \| commitdiff \| tree
2015-09-10	David van der Spoel	Removed <sys/types.h> and "types/constr.h" from typedefs	commit \| commitdiff \| tree
2015-09-08	David van der Spoel	Moved functions operating on forcerec to separate header.	commit \| commitdiff \| tree
2015-09-04	Rossen Apostolov	Converted essentialdynamics module to C++.	commit \| commitdiff \| tree
2015-09-02	Béla Voß	Avoid integer overflow in gmx_wham by using gmx_int64_t.	commit \| commitdiff \| tree
2015-08-03	David van der Spoel	Made output from dumping neightborlists easier to read.	commit \| commitdiff \| tree
2015-07-29	Erik Lindahl	Moved another bunch of mdlib utils to C++	commit \| commitdiff \| tree
2015-07-24	Teemu Murtola	Rename trnio.* to trrio.*	commit \| commitdiff \| tree
2015-05-12	Jochen Hub	OpenMP parallelization of g_wham	commit \| commitdiff \| tree
2015-04-09	David van der Spoel	Clarified comments for time-dependent electric fields.	commit \| commitdiff \| tree
2015-04-08	David van der Spoel	Fixed incorrect output of gb_algorith as sa_algorithm.	commit \| commitdiff \| tree
2014-10-28	David van der Spoel	Even more refreshing quotes.	commit \| commitdiff \| tree
2014-09-17	David van der Spoel	Merge release-5-0 into master	commit \| commitdiff \| tree
2014-08-30	David van der Spoel	Fixes issue with vsiten and verlet buffers.	commit \| commitdiff \| tree
2014-06-25	David van der Spoel	Added check for domain decomposition and shells.	commit \| commitdiff \| tree
2014-06-22	David van der Spoel	Implemented fatal error for nstcalcenergy!=1 with shells.	commit \| commitdiff \| tree
2014-06-11	David van der Spoel	Fixes bug where -e and -dt flags did not work anymore.	commit \| commitdiff \| tree
2014-05-31	Magnus Lundborg	Fix bug writing TNG output from dump.	commit \| commitdiff \| tree
2014-05-24	Mark Abraham	Move tools code to where it is used	commit \| commitdiff \| tree
2014-05-16	David van der Spoel	Fixes a complicated bug in g_anaeig.	commit \| commitdiff \| tree
2014-02-10	David van der Spoel	Moved conditional cmake code for vmdio.	commit \| commitdiff \| tree
2013-12-23	David van der Spoel	Fixed compilation issue due to gcc4.8	commit \| commitdiff \| tree
2013-07-24	David van der Spoel	Fixes #1312 uninitialized error in g_enemat.	commit \| commitdiff \| tree
2013-05-16	David van der Spoel	Fixed two compilation issues.	commit \| commitdiff \| tree
2013-05-02	David van der Spoel	Fixes #1238 g_hydorder does not call set_pbc.	commit \| commitdiff \| tree
2013-03-07	David van der Spoel	Fixes #1183 PBC bug in g_mindist	commit \| commitdiff \| tree
2013-02-13	David van der Spoel	Plain text quotes.	commit \| commitdiff \| tree
2012-11-26	David van der Spoel	Fixes #1035 NaN in g_cluster output.	commit \| commitdiff \| tree
2012-11-20	David van der Spoel	Fixes bug in g_hbond that makes it produce fatal error.	commit \| commitdiff \| tree
2012-10-21	David van der Spoel	Fixed Bug #593 about memory hole in trjcat.	commit \| commitdiff \| tree
2012-10-04	David van der Spoel	Set return value to FALSE (0) in estimate_dt in libxdrf.c	commit \| commitdiff \| tree
2012-09-07	David van der Spoel	Adapted NMR related data to new pdb format.	commit \| commitdiff \| tree
2012-09-04	David van der Spoel	Made tutorial slightly less confusing.	commit \| commitdiff \| tree
2012-08-16	David van der Spoel	Optional computation of fluct. props in g_energy. Fixes...	commit \| commitdiff \| tree
2012-06-30	David van der Spoel	Fixed bug in free energy calculation for Morse potentials	commit \| commitdiff \| tree
2012-06-21	David van der Spoel	Fixes #961 - Shake reports wrong error	commit \| commitdiff \| tree
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