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2020-02-20	David van der Spoel	Fixed bug in orires code that was checking too strict.	commit \| commitdiff \| tree
2020-02-18	David van der Spoel	Fixed typo in GMXRC.csh.cmakein	commit \| commitdiff \| tree
2019-11-07	Berk Hess	Fix .gro large box writing	commit \| commitdiff \| tree
2019-04-17	Prashanth Kanduri	Move shellfc code to the mdrun module	commit \| commitdiff \| tree
2019-04-05	Морозов Дмитрий	Fixes bug in l-bfgs.	commit \| commitdiff \| tree
2019-04-04	Paul Bauer	Fix segmentation fault with simulated annealing	commit \| commitdiff \| tree
2019-03-31	David van der Spoel	Removed confusing gpp_atomtype functions.	commit \| commitdiff \| tree
2019-02-27	Berk Hess	Use new/delete for t_forcerec	commit \| commitdiff \| tree
2019-02-27	Paul Bauer	Refactor t_params to InteractionTypeParameters	commit \| commitdiff \| tree
2019-02-18	David van der Spoel	Precision fix for rescbt code.	commit \| commitdiff \| tree
2019-02-16	David van der Spoel	Tests of restrained listed potentials.	commit \| commitdiff \| tree
2019-02-11	David van der Spoel	Remove buggy debug output.	commit \| commitdiff \| tree
2019-02-11	David van der Spoel	Tests for polarization functions.	commit \| commitdiff \| tree
2019-02-11	Roland Schulz	Remove EmptyArrayRef	commit \| commitdiff \| tree
2019-02-08	David van der Spoel	Further increase of tolerance for angles.	commit \| commitdiff \| tree
2019-02-08	David van der Spoel	Increased tolerance for angle functions.	commit \| commitdiff \| tree
2019-02-08	Roland Schulz	Fix sign warning	commit \| commitdiff \| tree
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
2017-10-30	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
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