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

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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	David van der Spoel	Increase tolerance in Angle test.	commit \| commitdiff \| tree
2019-02-08	David van der Spoel	Tests for listed force potentials.	commit \| commitdiff \| tree
2019-01-26	David van der Spoel	Fixed some typos in comments.	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
2019-01-14	David van der Spoel	MSD tests for the -mol option.	commit \| commitdiff \| tree
2019-01-11	David van der Spoel	Added low-level tests for improper dihedrals.	commit \| commitdiff \| tree
2018-12-31	David van der Spoel	Moved generic simulationdatabase code to testutils.	commit \| commitdiff \| tree
2018-12-30	David van der Spoel	Moved input files for tests to simulation database.	commit \| commitdiff \| tree
2018-12-30	David van der Spoel	Implemented native normal mode analysis tests.	commit \| commitdiff \| tree
2018-12-22	David van der Spoel	Revert "Removed t_topology from gmx msd"	commit \| commitdiff \| tree
2018-12-20	David van der Spoel	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
2018-11-18	David van der Spoel	Added citation for new analysis functionality.	commit \| commitdiff \| tree
2018-11-11	David van der Spoel	Fix entropy calculation in gmx anaeig	commit \| commitdiff \| tree
2018-11-09	David van der Spoel	Change get_atom_index to allow multiple molecules.	commit \| commitdiff \| tree
2018-10-11	David van der Spoel	Reinstated quasiharmonic entropy calculation in gmx...	commit \| commitdiff \| tree
2018-09-11	David van der Spoel	Added option to gmx nmeig to print ZPE.	commit \| commitdiff \| tree
2018-06-12	David van der Spoel	Let gmx nmeig print thermochemistry.	commit \| commitdiff \| tree
2018-03-21	David van der Spoel	Renamed entropy.* to thermochemistry.*	commit \| commitdiff \| tree
2018-03-16	David van der Spoel	Split off entropy calculation to separate file.	commit \| commitdiff \| tree
2017-12-28	David van der Spoel	Fixes and updates for xplor2gml.pl and atom_nom.tbl	commit \| commitdiff \| tree
2017-11-06	David van der Spoel	Fixed check for water in gen_vsite.cpp	commit \| commitdiff \| tree
2017-11-02	David van der Spoel	New mdp input for electric fields.	commit \| commitdiff \| tree
2017-10-30	David van der Spoel	Fixed mdp output from electric field code.	commit \| commitdiff \| tree
2017-10-30	David van der Spoel	Added option -water tips3p to pdb2gmx.	commit \| commitdiff \| tree
2017-10-23	David van der Spoel	Split off the NMR related analyses from gmx energy.	commit \| commitdiff \| tree
2017-10-17	David van der Spoel	Fixed missing entries in nrnb arrays.	commit \| commitdiff \| tree
2017-08-15	David van der Spoel	Worked around missing OpenMP implementation in orires.	commit \| commitdiff \| tree
2017-08-03	David van der Spoel	Fixed bug in gmx disres indexing arrays.	commit \| commitdiff \| tree
2017-08-02	David van der Spoel	Worked around missing OpenMP implementation in orires.	commit \| commitdiff \| tree
2017-07-28	David van der Spoel	Added unit-test for orientation restraints output.	commit \| commitdiff \| tree
2017-07-19	David van der Spoel	Removed unnecessary static declarations for command...	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
2017-05-01	David van der Spoel	Xpm test for gmx clustsize	commit \| commitdiff \| tree
2017-03-12	David van der Spoel	Added tests for gmx clustsize.	commit \| commitdiff \| tree
2017-03-04	David van der Spoel	Removes rogue printing to xvg file in gmx mindist	commit \| commitdiff \| tree
2017-02-27	David van der Spoel	Fixes bug in gmx solvate with -shell that yielded 0...	commit \| commitdiff \| tree
2017-02-03	David van der Spoel	Fixes SEGV in gmx order.	commit \| commitdiff \| tree
2017-02-02	David van der Spoel	Only print all dangling atoms with grompp -v	commit \| commitdiff \| tree
2017-01-23	David van der Spoel	Added reference for dihedral function in OPLS.	commit \| commitdiff \| tree
2016-12-07	David van der Spoel	Couple of new quotes	commit \| commitdiff \| tree
2016-11-18	David van der Spoel	Added first tests of bonded force functions.	commit \| commitdiff \| tree
2016-10-14	David van der Spoel	Fixes some memory leaks associated with testing applied...	commit \| commitdiff \| tree
2016-10-07	David van der Spoel	Modularize electric field handling	commit \| commitdiff \| tree
2016-09-27	David van der Spoel	Fixed script xplor2gmx.pl to work with GMXDATA	commit \| commitdiff \| tree
2016-09-26	David van der Spoel	Fixes issue with Release build in correlation functions.	commit \| commitdiff \| tree
2016-09-20	David van der Spoel	Made correlation function routine use std::vector	commit \| commitdiff \| tree
2016-08-24	David van der Spoel	Added documentation for shell potentials.	commit \| commitdiff \| tree
2016-08-03	David van der Spoel	Three new quotes.	commit \| commitdiff \| tree
2016-07-29	David van der Spoel	Fixes incorrect charges in OPLS/AA-L for HISD and HISE	commit \| commitdiff \| tree
2016-07-08	David van der Spoel	Introduce fatal error for too few frames in gmx dos.	commit \| commitdiff \| tree
2016-06-27	David van der Spoel	Made gmx dos work again.	commit \| commitdiff \| tree
2016-06-22	David van der Spoel	Removed spurious r_ij in force for Morse potential...	commit \| commitdiff \| tree
2016-05-08	David van der Spoel	Modify lmfit library to avoid clashes with other versions.	commit \| commitdiff \| tree
2016-03-23	David van der Spoel	Removed srenew that was making array smaller incorrectly.	commit \| commitdiff \| tree
2016-03-18	David van der Spoel	Fixed division by zero in polarize.	commit \| commitdiff \| tree
2016-01-20	David van der Spoel	Couple of new quotes	commit \| commitdiff \| tree
2016-01-07	David van der Spoel	Made normal modes work with shells and vsites	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
2015-11-21	David van der Spoel	Merged legacyheaders/types/qmmmrec.h into mdlib/qmmm.h	commit \| commitdiff \| tree
2015-11-21	David van der Spoel	Merged genborn.h from legacyheaders/types into mdlib...	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
2015-11-20	David van der Spoel	Moved legacyheaders/types/energy.h to mdtypes.	commit \| commitdiff \| tree
2015-11-15	David van der Spoel	Merged legacyheaders/types/inputrec.h into 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	Replaced atom_id by int.	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
2015-11-12	David van der Spoel	Moved copyrite.* to fileio from gmxlib and legacyheaders.	commit \| commitdiff \| tree
2015-11-11	David van der Spoel	Moved inputrec.* from gmxlib and legacyheaders to mdtypes.	commit \| commitdiff \| tree
2015-11-10	David van der Spoel	Removed legacyheaders/typedefs.h	commit \| commitdiff \| tree
2015-11-03	David van der Spoel	Moved df_history utility routines from typedefs to...	commit \| commitdiff \| tree
2015-11-01	David van der Spoel	Replaced NOTSET from typedefs.h by local solutions.	commit \| commitdiff \| tree
2015-10-23	David van der Spoel	Removed energyhistory code from typedefs to a separate...	commit \| commitdiff \| tree
2015-10-18	David van der Spoel	Moved pbc/cut-off related utilities from typedefs to...	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
2015-10-02	David van der Spoel	Removed simple.h from nb_kernel_sse4_1_XX	commit \| commitdiff \| tree
2015-10-02	David van der Spoel	Removed simple.h from nb_kernel_sse2_XX	commit \| commitdiff \| tree
2015-10-02	David van der Spoel	Removed simple.h from nb_kernel_c and nb_kernel_sparc64_hpc...	commit \| commitdiff \| tree
2015-10-02	David van der Spoel	Removed include simple.h from nb_kernel_avx_128_fma_XX	commit \| commitdiff \| tree
2015-10-02	David van der Spoel	Removed simple.h from nb_kernel_avx_256_XX	commit \| commitdiff \| tree
2015-10-02	David van der Spoel	Removed output_env_t, now using gmx_output_env_t *...	commit \| commitdiff \| tree
2015-10-01	David van der Spoel	Removed types/nrnb.h from typedefs.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
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