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2017-09-28	tomaskubar	QM/MM: remove optimization and trans. state search	commit \| commitdiff \| tree
2017-09-26	Szilárd Páll	Rename GPU launch/wait cycle counters	commit \| commitdiff \| tree
2017-09-20	Berk Hess	Change nbnxn indexing to templates	commit \| commitdiff \| tree
2017-09-18	Aleksei Iupinov	Skip GPU reallocation of an empty non-local pairlist	commit \| commitdiff \| tree
2017-09-18	Szilárd Páll	Minor refactoring of CUDA non-bonded kernels	commit \| commitdiff \| tree
2017-09-14	Berk Hess	Fix nbnxn SIMD 2xNN PME tabulated kernel	commit \| commitdiff \| tree
2017-09-12	Szilárd Páll	Merge branch 'release-2016'	commit \| commitdiff \| tree
2017-09-07	Berk Hess	Fix FEP state with rerun	commit \| commitdiff \| tree
2017-09-01	Berk Hess	Fix mdrun -nb option pointer	commit \| commitdiff \| tree
2017-08-29	Aleksei Iupinov	Fix typo	commit \| commitdiff \| tree
2017-08-29	Szilárd Páll	Avoid division by zero is pruning part calculation	commit \| commitdiff \| tree
2017-08-29	Aleksei Iupinov	Adjust PME LJ solver test input coefficient	commit \| commitdiff \| tree
2017-08-23	Mark Abraham	Stopped checkpoint influencing parallelism setup	commit \| commitdiff \| tree
2017-08-12	Berk Hess	Remove loop over all atoms in init_mdatoms	commit \| commitdiff \| tree
2017-07-25	Berk Hess	Fix bugs with orientation restraints	commit \| commitdiff \| tree
2017-07-04	Berk Hess	Unify nbnxn kernel dispatchers	commit \| commitdiff \| tree
2017-06-20	Szilárd Páll	Re-enable accidentally lost DD warning	commit \| commitdiff \| tree
2017-06-20	Szilárd Páll	Refactoring + clarification of DLB state handling	commit \| commitdiff \| tree
2017-06-17	Berk Hess	Add tolerance to calc_verletbuf test	commit \| commitdiff \| tree
2017-06-12	Berk Hess	Fix null pointer print in DD	commit \| commitdiff \| tree
2017-06-10	Berk Hess	Put replica exchange parameters in a struct	commit \| commitdiff \| tree
2017-06-02	Berk Hess	Fix initial temperature reporting	commit \| commitdiff \| tree
2017-05-26	Berk Hess	Improve Verlet buffer constraint estimate	commit \| commitdiff \| tree
2017-05-16	Berk Hess	Fix confout.gro with energy minimization	commit \| commitdiff \| tree
2017-05-15	Berk Hess	Fix LJPME + switch grompp error	commit \| commitdiff \| tree
2017-04-21	Berk Hess	Fix bugs in double AVX(2)_256 Simd4	commit \| commitdiff \| tree
2017-04-03	Mark Abraham	Remove do_pbc_first	commit \| commitdiff \| tree
2017-03-16	Berk Hess	Replace instance of group by coord in pull mdp docs	commit \| commitdiff \| tree
2017-03-14	Berk Hess	Make grompp -r obligatory with posres	commit \| commitdiff \| tree
2017-03-13	Mark Abraham	Tests for grompp -f -po	commit \| commitdiff \| tree
2017-03-03	Aleksei Iupinov	Remove outdated CUDA version check	commit \| commitdiff \| tree
2017-02-02	Berk Hess	Really fix array of complex in cross_corr	commit \| commitdiff \| tree
2017-02-02	David van der Spoel	Only print all dangling atoms with grompp -v	commit \| commitdiff \| tree
2017-01-20	Roland Schulz	Fix missing break in switch	commit \| commitdiff \| tree
2017-01-20	Berk Hess	Only predict shells with velocities	commit \| commitdiff \| tree
2017-01-17	Berk Hess	Correct assert on pme-order	commit \| commitdiff \| tree
2016-12-14	Berk Hess	Add bonded #thread runtime check	commit \| commitdiff \| tree
2016-12-09	Mark Abraham	Fix logic of TRR reading	commit \| commitdiff \| tree
2016-11-23	Berk Hess	Convert energyhistory_t to use std::vector	commit \| commitdiff \| tree
2016-11-23	Berk Hess	Use templating in checkpoint.cpp	commit \| commitdiff \| tree
2016-11-01	Berk Hess	Fix time label print in gmx vanhove	commit \| commitdiff \| tree
2016-10-15	Berk Hess	Move energyhistory_t out of t_state	commit \| commitdiff \| tree
2016-10-13	Teemu Murtola	Use gmx_mtop_t in selections, part 2	commit \| commitdiff \| tree
2016-10-13	Berk Hess	Extend mtop_lookup.h	commit \| commitdiff \| tree
2016-10-12	Mark Abraham	Make regressiontests updater build work for master...	commit \| commitdiff \| tree
2016-10-12	Berk Hess	Fixed exception in usused result	commit \| commitdiff \| tree
2016-10-12	Berk Hess	Refactor NPT energy calculation	commit \| commitdiff \| tree
2016-10-12	Berk Hess	Restructure leap-frog integrators	commit \| commitdiff \| tree
2016-10-11	Berk Hess	Speed up mtop_util atom lookup	commit \| commitdiff \| tree
2016-10-10	Aleksei Iupinov	Fix trivial PME memory leaks	commit \| commitdiff \| tree
2016-10-07	David van der Spoel	Modularize electric field handling	commit \| commitdiff \| tree
2016-10-07	Berk Hess	Changed fr->f_novirsum to PaddedRVecVector	commit \| commitdiff \| tree
2016-09-16	Berk Hess	Merge branch release-2016	commit \| commitdiff \| tree
2016-09-13	Berk Hess	Moved expanded ensemble history to pointer in t_state	commit \| commitdiff \| tree
2016-09-06	Berk Hess	Fix bug with conjugate-gradient and OpenMP	commit \| commitdiff \| tree
2016-09-05	Berk Hess	Re-enable flexible constraints with DD	commit \| commitdiff \| tree
2016-09-04	Berk Hess	Merge branch release-2016	commit \| commitdiff \| tree
2016-09-03	Berk Hess	Clean up PME flags variable use	commit \| commitdiff \| tree
2016-09-02	Berk Hess	Merge branch release-5-1 into release-2016	commit \| commitdiff \| tree
2016-08-24	Berk Hess	Fix Ewald surface+3DC corrections	commit \| commitdiff \| tree
2016-08-24	Berk Hess	Merge branch release-5-1 into release-2016	commit \| commitdiff \| tree
2016-08-23	Berk Hess	Remove variable precision gro writing	commit \| commitdiff \| tree
2016-08-17	Berk Hess	Fixed opening of wall table files	commit \| commitdiff \| tree
2016-08-10	Berk Hess	Fix deadlock with thread-MPI	commit \| commitdiff \| tree
2016-08-09	Berk Hess	Fix twin-cutoff for GPU LJ pot-switch	commit \| commitdiff \| tree
2016-07-05	Berk Hess	Add checks for too much memory in g_nmeig	commit \| commitdiff \| tree
2016-06-20	Berk Hess	Increased tpx_incompatible_version to 30	commit \| commitdiff \| tree
2016-06-14	Berk Hess	Fix OpenCL error with empty domains	commit \| commitdiff \| tree
2016-06-14	Szilárd Páll	Fix CUDA build with multiple compilation units	commit \| commitdiff \| tree
2016-05-09	Erik Lindahl	Improved description for GPU/CPU time ratio	commit \| commitdiff \| tree
2016-04-20	Berk Hess	Fix pull legend with external potential	commit \| commitdiff \| tree
2016-04-14	Berk Hess	Add QMMM checks	commit \| commitdiff \| tree
2016-03-31	Berk Hess	Fix includes in readpull.cpp	commit \| commitdiff \| tree
2016-03-22	Berk Hess	Make gmx vanhove work without PBC	commit \| commitdiff \| tree
2016-03-21	Berk Hess	Moved pull initialization back to mdrunner	commit \| commitdiff \| tree
2016-03-19	Mark Abraham	Fix warning from GCC 6	commit \| commitdiff \| tree
2016-03-09	Berk Hess	Fix Ewald 3DC dipole with Verlet scheme	commit \| commitdiff \| tree
2016-02-19	Mark Abraham	Merge branch release-5-1	commit \| commitdiff \| tree
2016-02-17	Berk Hess	Renamed nbnxn static const ints	commit \| commitdiff \| tree
2016-02-05	Berk Hess	Fix incorrect cmap parsing	commit \| commitdiff \| tree
2016-01-29	Berk Hess	Added documentation for pme grid indexing	commit \| commitdiff \| tree
2016-01-29	Berk Hess	Fix TPI ignoring PME mesh contributions.	commit \| commitdiff \| tree
2016-01-29	Berk Hess	Update -ntomp_pme -npme check	commit \| commitdiff \| tree
2016-01-20	Ansgar Esztermann	Add missing initialization in nbnxn_pairlist_t	commit \| commitdiff \| tree
2015-12-20	Berk Hess	Merge release-5-1 into master	commit \| commitdiff \| tree
2015-12-19	Berk Hess	Bring performance estimation up to date	commit \| commitdiff \| tree
2015-12-11	Berk Hess	Fix bug with pull group weights	commit \| commitdiff \| tree
2015-12-02	Berk Hess	Increase pdb chain ids to 62 in output	commit \| commitdiff \| tree
2015-12-01	Berk Hess	Pull group count for coords stored in tpr	commit \| commitdiff \| tree
2015-11-25	Mark Abraham	Fix logic of dd_print_missing_interactions exit	commit \| commitdiff \| tree
2015-11-19	Berk Hess	Removed mdrun fatal_error with P3M-AD	commit \| commitdiff \| tree
2015-11-18	Berk Hess	Removed Reaction-Field-nec	commit \| commitdiff \| tree
2015-11-11	Berk Hess	Fixed (harmless) fp exception in wallcycle_sum	commit \| commitdiff \| tree
2015-11-09	Berk Hess	Correct LINCS dHdl contribution	commit \| commitdiff \| tree
2015-11-05	Vedran Miletić	Update explanation of replica exchange output	commit \| commitdiff \| tree
2015-11-03	Mark Abraham	Merge branch release-5-1	commit \| commitdiff \| tree
2015-09-16	Berk Hess	Split nbnxn_grid.c off from nbnxn_search.c	commit \| commitdiff \| tree
2015-09-15	Berk Hess	Detect incorrect cycle counting	commit \| commitdiff \| tree
2015-08-25	Berk Hess	Simplify changing the tpx_version	commit \| commitdiff \| tree
2015-08-12	Berk Hess	Added const qualifiers to core MD routines	commit \| commitdiff \| tree
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