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Remove unused thole polarization rfac parameter
2020-09-17
David van der Spoel
Add release notes
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2020-02-22
David van der Spoel
Fixed bug in gmx disre due to inconsistency in input.
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2020-02-20
David van der Spoel
Fixed bug in orires code that was checking too strict.
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2020-02-20
David van der Spoel
Fixed bug in orires code that was checking too strict.
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2020-02-18
David van der Spoel
Fixed typo in GMXRC.csh.cmakein
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2019-07-09
David van der Spoel
Fixed small bug in gmx anaeig
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2019-04-05
David van der Spoel
Fixed manual for dihedral restraints.
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2019-03-31
David van der Spoel
Removed confusing gpp_atomtype functions.
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2019-02-18
David van der Spoel
Precision fix for rescbt code.
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2019-02-16
David van der Spoel
Tests of restrained listed potentials.
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2019-02-11
David van der Spoel
Remove buggy debug output.
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2019-02-11
David van der Spoel
Tests for polarization functions.
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2019-02-08
David van der Spoel
Further increase of tolerance for angles.
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2019-02-08
David van der Spoel
Increased tolerance for angle functions.
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2019-02-08
David van der Spoel
Increase tolerance in Angle test.
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2019-02-08
David van der Spoel
Tests for listed force potentials.
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2019-01-26
David van der Spoel
Fixed some typos in comments.
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2019-01-17
David van der Spoel
Allow multiple coordinate sets in listed_forces test.
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2019-01-17
David van der Spoel
Moved one regressiontest to core gromacs.
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2019-01-14
David van der Spoel
MSD tests for the -mol option.
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2019-01-11
David van der Spoel
Added low-level tests for improper dihedrals.
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2018-12-31
David van der Spoel
Moved generic simulationdatabase code to testutils.
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2018-12-30
David van der Spoel
Moved input files for tests to simulation database.
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2018-12-30
David van der Spoel
Implemented native normal mode analysis tests.
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2018-12-22
David van der Spoel
Revert "Removed t_topology from gmx msd"
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2018-12-20
David van der Spoel
Removed t_topology from gmx msd
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2018-12-05
David van der Spoel
Added new testing code for normal mode analysis.
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2018-12-04
David van der Spoel
Small update to mdrun tests.
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2018-12-04
David van der Spoel
Removed gmx morph
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2018-12-04
David van der Spoel
Removed gmx dyndom
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2018-12-04
David van der Spoel
Removed gmx anadock
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2018-11-21
David van der Spoel
Merge branch 'release-2019'
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2018-11-18
David van der Spoel
Added citation for new analysis functionality.
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2018-11-11
David van der Spoel
Fix entropy calculation in gmx anaeig
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2018-11-09
David van der Spoel
Change get_atom_index to allow multiple molecules.
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2018-10-11
David van der Spoel
Reinstated quasiharmonic entropy calculation in gmx...
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2018-09-11
David van der Spoel
Added option to gmx nmeig to print ZPE.
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2018-06-12
David van der Spoel
Let gmx nmeig print thermochemistry.
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2018-03-21
David van der Spoel
Renamed entropy.* to thermochemistry.*
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2018-03-16
David van der Spoel
Split off entropy calculation to separate file.
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2017-12-28
David van der Spoel
Fixes and updates for xplor2gml.pl and atom_nom.tbl
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2017-11-06
David van der Spoel
Fixed check for water in gen_vsite.cpp
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2017-11-02
David van der Spoel
New mdp input for electric fields.
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2017-10-30
David van der Spoel
Fixed mdp output from electric field code.
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2017-10-30
David van der Spoel
Added option -water tips3p to pdb2gmx.
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2017-10-23
David van der Spoel
Split off the NMR related analyses from gmx energy.
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2017-10-17
David van der Spoel
Fixed missing entries in nrnb arrays.
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2017-08-15
David van der Spoel
Worked around missing OpenMP implementation in orires.
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2017-08-03
David van der Spoel
Fixed bug in gmx disres indexing arrays.
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2017-08-02
David van der Spoel
Worked around missing OpenMP implementation in orires.
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2017-07-28
David van der Spoel
Added unit-test for orientation restraints output.
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2017-07-19
David van der Spoel
Removed unnecessary static declarations for command...
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2017-07-19
David van der Spoel
Fixed test-order dependency in gmxpreprocess tests.
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2017-07-19
David van der Spoel
Fix non-reproducability of clustsize tests.
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2017-05-01
David van der Spoel
Xpm test for gmx clustsize
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2017-03-12
David van der Spoel
Added tests for gmx clustsize.
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2017-03-04
David van der Spoel
Removes rogue printing to xvg file in gmx mindist
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2017-02-27
David van der Spoel
Fixes bug in gmx solvate with -shell that yielded 0...
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2017-02-03
David van der Spoel
Fixes SEGV in gmx order.
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2017-02-02
David van der Spoel
Only print all dangling atoms with grompp -v
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2017-01-23
David van der Spoel
Added reference for dihedral function in OPLS.
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2016-12-07
David van der Spoel
Couple of new quotes
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2016-11-18
David van der Spoel
Added first tests of bonded force functions.
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2016-10-14
David van der Spoel
Fixes some memory leaks associated with testing applied...
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2016-10-07
David van der Spoel
Modularize electric field handling
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2016-09-27
David van der Spoel
Fixed script xplor2gmx.pl to work with GMXDATA
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2016-09-26
David van der Spoel
Fixes issue with Release build in correlation functions.
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2016-09-20
David van der Spoel
Made correlation function routine use std::vector
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2016-09-05
David van der Spoel
Merge "Merge branch release-2016"
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2016-08-24
David van der Spoel
Added documentation for shell potentials.
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2016-08-03
David van der Spoel
Three new quotes.
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2016-07-31
David van der Spoel
Merge "Merge branch release-5-1 into release-2016"...
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2016-07-29
David van der Spoel
Fixes incorrect charges in OPLS/AA-L for HISD and HISE
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2016-07-08
David van der Spoel
Merge "Merge branch release-5-1 into release-2016"...
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2016-07-08
David van der Spoel
Introduce fatal error for too few frames in gmx dos.
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2016-06-27
David van der Spoel
Made gmx dos work again.
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2016-06-22
David van der Spoel
Removed spurious r_ij in force for Morse potential...
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2016-05-08
David van der Spoel
Modify lmfit library to avoid clashes with other versions.
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2016-03-23
David van der Spoel
Removed srenew that was making array smaller incorrectly.
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2016-03-18
David van der Spoel
Fixed division by zero in polarize.
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2016-01-20
David van der Spoel
Couple of new quotes
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2016-01-07
David van der Spoel
Made normal modes work with shells and vsites
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2015-11-24
David van der Spoel
Fixes newly introduced bug in make_ndx.
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2015-11-23
David van der Spoel
Moved domdec structures out of commrec.h.
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2015-11-22
David van der Spoel
Cleanups in legacyheader/types/commrec.h
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2015-11-21
David van der Spoel
Merged legacyheaders/types/qmmmrec.h into mdlib/qmmm.h
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2015-11-21
David van der Spoel
Merged genborn.h from legacyheaders/types into mdlib...
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2015-11-20
David van der Spoel
Moved legacyheaders/types/group.h to mdtypes.
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2015-11-20
David van der Spoel
Merged legacyheaders/types/ns.h and nblist.h to mdtypes...
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2015-11-20
David van der Spoel
Combine enums.h and names*.
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2015-11-20
David van der Spoel
Merged legacyheaders/nrnb.h and types/nrnb.h to gmxlib.
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2015-11-20
David van der Spoel
Moved mdatom.h from legacyheader/types to mdtypes.
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2015-11-20
David van der Spoel
Moved legacyheaders/types/energy.h to mdtypes.
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2015-11-15
David van der Spoel
Merged legacyheaders/types/inputrec.h into mdtypes...
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2015-11-15
David van der Spoel
Merged legacyheaders/types/state.h into mdtypes/state.h
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2015-11-13
David van der Spoel
Replaced atom_id by int.
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2015-11-13
David van der Spoel
Moved genborn.h to mdlib
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2015-11-12
David van der Spoel
Moved txtdump.* to fileio.
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2015-11-12
David van der Spoel
Moved copyrite.* to fileio from gmxlib and legacyheaders.
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2015-11-11
David van der Spoel
Moved inputrec.* from gmxlib and legacyheaders to mdtypes.
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