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

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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
2017-10-30	David van der Spoel	Fixed mdp output from electric field code.	commit \| commitdiff \| tree
2017-10-27	Aleksei Iupinov	Remove unused PME grid dump debug functions	commit \| commitdiff \| tree
2017-10-17	David van der Spoel	Fixed missing entries in nrnb arrays.	commit \| commitdiff \| tree
2017-09-04	Teemu Murtola	Introduce self-pairs search in nbsearch	commit \| commitdiff \| tree
2017-09-04	Teemu Murtola	Refactor analysis nbsearch tests	commit \| commitdiff \| tree
2017-08-09	Roland Schulz	Use table Ewald for Skylake	commit \| commitdiff \| tree
2017-08-03	David van der Spoel	Fixed bug in gmx disres indexing arrays.	commit \| commitdiff \| tree
2017-08-02	Berk Hess	Make loop variables in orires.cpp local	commit \| commitdiff \| tree
2017-08-02	Berk Hess	Add check for nr of orientation restraints	commit \| commitdiff \| tree
2017-07-19	David van der Spoel	Fixed test-order dependency in gmxpreprocess tests.	commit \| commitdiff \| tree
2017-07-19	David van der Spoel	Fix non-reproducability of clustsize tests.	commit \| commitdiff \| tree
2017-04-29	Carsten Kutzner	Minor header file cleanup in ED, IMD and CompEL modules	commit \| commitdiff \| tree
2017-04-22	Mark Abraham	Clean up memory usage with oenv and xvg writing	commit \| commitdiff \| tree
2017-03-13	Teemu Murtola	Improve option support & tests for key-value trees	commit \| commitdiff \| tree
2017-03-13	Teemu Murtola	Remove manual alignment from InMemorySerializer	commit \| commitdiff \| tree
2017-03-12	Teemu Murtola	Consistent TextWriter trailing whitespace handling	commit \| commitdiff \| tree
2017-03-12	David van der Spoel	Added tests for gmx clustsize.	commit \| commitdiff \| tree
2017-03-04	Vedran Miletić	Document that we now support AMD GCN on Mesa/LLVM	commit \| commitdiff \| tree
2017-02-28	Berk Hess	Add load balance fraction to DLB print	commit \| commitdiff \| tree
2017-02-28	Teemu Murtola	More documentation for key-value trees	commit \| commitdiff \| tree
2017-02-27	David van der Spoel	Fixes bug in gmx solvate with -shell that yielded 0...	commit \| commitdiff \| tree
2017-02-09	Aleksei Iupinov	Add initialization to dvdlambda in bonded forces tests	commit \| commitdiff \| tree
2017-02-08	Mark Abraham	Remove docs for unimplemented trjconv -clustercenter	commit \| commitdiff \| tree
2017-02-02	Mark Abraham	Clarify use of tau-p and pcoupltype	commit \| commitdiff \| tree
2017-01-30	Mark Abraham	Don't print invalid performance data	commit \| commitdiff \| tree
2016-12-14	Mark Abraham	Fix misleading parallelization docs for gmx wham	commit \| commitdiff \| tree
2016-11-21	Aleksei Iupinov	Move hardcoded PME grid indexing constants into header	commit \| commitdiff \| tree
2016-11-18	David van der Spoel	Added first tests of bonded force functions.	commit \| commitdiff \| tree
2016-11-16	Mark Abraham	Enhanced ArrayRef	commit \| commitdiff \| tree
2016-11-16	Mark Abraham	Created paddedvector.h	commit \| commitdiff \| tree
2016-10-24	Teemu Murtola	Electric field mdp parsing using options	commit \| commitdiff \| tree
2016-10-24	Teemu Murtola	Support for default values from Options to KeyValueTree	commit \| commitdiff \| tree
2016-10-14	Berk Hess	Apply Berendsen P-couple at nstpcouple steps	commit \| commitdiff \| tree
2016-10-14	Teemu Murtola	Use gmx_mtop_t in selections, part 3	commit \| commitdiff \| tree
2016-10-13	Teemu Murtola	Getter for mapped paths from KeyValueTreeTransform	commit \| commitdiff \| tree
2016-10-08	Berk Hess	Add readConfAndTopology	commit \| commitdiff \| tree
2016-10-03	Philip Loche	EW3DC for non-neutral systems	commit \| commitdiff \| tree
2016-10-01	Berk Hess	Fix inputrec initialization in 4 tools	commit \| commitdiff \| tree
2016-09-29	Berk Hess	Use std::vector in t_state	commit \| commitdiff \| tree
2016-09-29	Berk Hess	Add flags for optional t_atoms entries	commit \| commitdiff \| tree
2016-09-20	Berk Hess	Remove state duplication in serial runs	commit \| commitdiff \| tree
2016-09-20	David van der Spoel	Made correlation function routine use std::vector	commit \| commitdiff \| tree
2016-09-16	Berk Hess	Made distance restraints work with threads and DD	commit \| commitdiff \| tree
2016-09-15	Aleksei Iupinov	Move the PME Ewald coefficients to the PME structure	commit \| commitdiff \| tree
2016-09-13	Roland Schulz	Tidy: modernize-use-emplace	commit \| commitdiff \| tree
2016-09-13	Berk Hess	Change ED and swapstate to pointers in t_state	commit \| commitdiff \| tree
2016-09-11	Vedran Miletić	Print OpenCL error string instead of error code	commit \| commitdiff \| tree
2016-09-10	Berk Hess	Remove continuation from convert_tpr	commit \| commitdiff \| tree
2016-09-10	Aleksei Iupinov	Fix PME data destructor not being called	commit \| commitdiff \| tree
2016-09-05	David van der Spoel	Merge "Merge branch release-2016"	commit \| commitdiff \| tree
2016-08-27	Szilárd Páll	Make ASAN/TSAN/MSAN build types easier to discover	commit \| commitdiff \| tree
2016-08-27	Mark Abraham	Stop using gmx_fatal in grompp	commit \| commitdiff \| tree
2016-08-27	Teemu Murtola	Support KeyValueTree objects in refdata	commit \| commitdiff \| tree
2016-08-27	Berk Hess	Reduce rounding errors in SETTLE	commit \| commitdiff \| tree
2016-08-27	Roland Schulz	Fix build with GMX_USE_TNG=off	commit \| commitdiff \| tree
2016-08-24	David van der Spoel	Added documentation for shell potentials.	commit \| commitdiff \| tree
2016-07-31	David van der Spoel	Merge "Merge branch release-5-1 into release-2016"...	commit \| commitdiff \| tree
2016-07-08	Vedran Miletić	Print working dir before command line	commit \| commitdiff \| tree
2016-07-08	David van der Spoel	Merge "Merge branch release-5-1 into release-2016"...	commit \| commitdiff \| tree
2016-07-08	Szilárd Páll	User guide clarifications	commit \| commitdiff \| tree
2016-07-07	Berk Hess	Relax pull PBC check	commit \| commitdiff \| tree
2016-07-03	Berk Hess	Add grompp check for pull group	commit \| commitdiff \| tree
2016-06-27	David van der Spoel	Made gmx dos work again.	commit \| commitdiff \| tree
2016-06-26	Berk Hess	Fix vsite bug with MPI+OpenMP	commit \| commitdiff \| tree
2016-06-21	Berk Hess	Fix bug with fbposres+MPI+OpenMP	commit \| commitdiff \| tree
2016-05-30	Berk Hess	Add grompp check for unbound atoms	commit \| commitdiff \| tree
2016-05-08	Mark Abraham	Fix constants, units and conversion factors	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
2015-12-09	Teemu Murtola	Split txtdump.*, part 1	commit \| commitdiff \| tree
2015-12-05	Magnus Lundborg	Write forces and velocities to compressed TNG.	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
2015-11-22	David van der Spoel	Cleanups in legacyheader/types/commrec.h	commit \| commitdiff \| tree
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