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Added option -water tips3p to pdb2gmx.
2017-10-30 David van der SpoelAdded option -water tips3p to pdb2gmx.
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2017-10-23 David van der SpoelSplit off the NMR related analyses from gmx energy.
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2017-10-17 David van der SpoelFixed missing entries in nrnb arrays.
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2017-08-15 David van der SpoelWorked around missing OpenMP implementation in orires.
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2017-08-03 David van der SpoelFixed bug in gmx disres indexing arrays.
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2017-08-02 David van der SpoelWorked around missing OpenMP implementation in orires.
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2017-07-28 David van der SpoelAdded unit-test for orientation restraints output.
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2017-07-19 David van der SpoelRemoved unnecessary static declarations for command...
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2017-07-19 David van der SpoelFixed test-order dependency in gmxpreprocess tests.
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2017-07-19 David van der SpoelFix non-reproducability of clustsize tests.
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2017-05-01 David van der SpoelXpm test for gmx clustsize
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2017-03-12 David van der SpoelAdded tests for gmx clustsize.
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2017-03-04 David van der SpoelRemoves rogue printing to xvg file in gmx mindist
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2017-02-27 David van der SpoelFixes bug in gmx solvate with -shell that yielded 0...
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2017-02-03 David van der SpoelFixes SEGV in gmx order.
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2017-02-02 David van der SpoelOnly print all dangling atoms with grompp -v
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2017-01-23 David van der SpoelAdded reference for dihedral function in OPLS.
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2016-12-07 David van der SpoelCouple of new quotes
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2016-11-18 David van der SpoelAdded first tests of bonded force functions.
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2016-10-14 David van der SpoelFixes some memory leaks associated with testing applied...
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2016-10-07 David van der SpoelModularize electric field handling
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2016-09-27 David van der SpoelFixed script xplor2gmx.pl to work with GMXDATA
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2016-09-26 David van der SpoelFixes issue with Release build in correlation functions.
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2016-09-20 David van der SpoelMade correlation function routine use std::vector
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2016-08-24 David van der SpoelAdded documentation for shell potentials.
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2016-08-03 David van der SpoelThree new quotes.
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2016-07-29 David van der SpoelFixes incorrect charges in OPLS/AA-L for HISD and HISE
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2016-07-08 David van der SpoelIntroduce fatal error for too few frames in gmx dos.
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2016-06-27 David van der SpoelMade gmx dos work again.
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2016-06-22 David van der SpoelRemoved spurious r_ij in force for Morse potential...
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2016-05-08 David van der SpoelModify lmfit library to avoid clashes with other versions.
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2016-03-23 David van der SpoelRemoved srenew that was making array smaller incorrectly.
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2016-03-18 David van der SpoelFixed division by zero in polarize.
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2016-01-20 David van der SpoelCouple of new quotes
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2016-01-07 David van der SpoelMade normal modes work with shells and vsites
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2015-11-24 David van der SpoelFixes newly introduced bug in make_ndx.
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2015-11-23 David van der SpoelMoved domdec structures out of commrec.h.
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2015-11-22 David van der SpoelCleanups in legacyheader/types/commrec.h
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2015-11-21 David van der SpoelMerged legacyheaders/types/qmmmrec.h into mdlib/qmmm.h
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2015-11-21 David van der SpoelMerged genborn.h from legacyheaders/types into mdlib...
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2015-11-20 David van der SpoelMoved legacyheaders/types/group.h to mdtypes.
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2015-11-20 David van der SpoelMerged legacyheaders/types/ns.h and nblist.h to mdtypes...
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2015-11-20 David van der SpoelCombine enums.h and names*.
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2015-11-20 David van der SpoelMerged legacyheaders/nrnb.h and types/nrnb.h to gmxlib.
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2015-11-20 David van der SpoelMoved mdatom.h from legacyheader/types to mdtypes.
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2015-11-20 David van der SpoelMoved legacyheaders/types/energy.h to mdtypes.
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2015-11-15 David van der SpoelMerged legacyheaders/types/inputrec.h into mdtypes...
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2015-11-15 David van der SpoelMerged legacyheaders/types/state.h into mdtypes/state.h
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2015-11-13 David van der SpoelReplaced atom_id by int.
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2015-11-13 David van der SpoelMoved genborn.h to mdlib
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2015-11-12 David van der SpoelMoved txtdump.* to fileio.
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2015-11-12 David van der SpoelMoved copyrite.* to fileio from gmxlib and legacyheaders.
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2015-11-11 David van der SpoelMoved inputrec.* from gmxlib and legacyheaders to mdtypes.
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2015-11-10 David van der SpoelRemoved legacyheaders/typedefs.h
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2015-11-03 David van der SpoelMoved df_history utility routines from typedefs to...
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2015-11-01 David van der SpoelReplaced NOTSET from typedefs.h by local solutions.
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2015-10-23 David van der SpoelRemoved energyhistory code from typedefs to a separate...
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2015-10-18 David van der SpoelMoved pbc/cut-off related utilities from typedefs to...
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2015-10-15 David van der SpoelFreed memory in legacy statistics routines.
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2015-10-03 David van der SpoelRemoved simple.h
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2015-10-02 David van der SpoelRemoved simple.h from nb_kernel_sse4_1_XX
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2015-10-02 David van der SpoelRemoved simple.h from nb_kernel_sse2_XX
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2015-10-02 David van der SpoelRemoved simple.h from nb_kernel_c and nb_kernel_sparc64_hpc...
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2015-10-02 David van der SpoelRemoved include simple.h from nb_kernel_avx_128_fma_XX
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2015-10-02 David van der SpoelRemoved simple.h from nb_kernel_avx_256_XX
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2015-10-02 David van der SpoelRemoved output_env_t, now using gmx_output_env_t *...
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2015-10-01 David van der SpoelRemoved types/nrnb.h from typedefs.h.
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2015-09-30 David van der SpoelRemoved types/nblist.h and types/nsgrid.h from typedefs.h
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2015-09-30 David van der SpoelRemoved types/mdatom.h from typedefs.h
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2015-09-29 David van der SpoelRemoved types/inputrec.h from typedefs.h and releted...
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2015-09-29 David van der SpoelFixes bug in the computation of Coefficient of Thermal...
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2015-09-27 David van der SpoelRemoved types/forcerec.h from typedefs.h
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2015-09-25 David van der SpoelRemoved include of types/ifunc.h from typedefs.h
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2015-09-22 David van der SpoelRemoved four includes from legacyheaders/typedefs.h
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2015-09-22 David van der SpoelRemoved legacyheaders/types/commrec_fwd.h from typedef.h
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2015-09-10 David van der SpoelMoved content from mdrun.h to separate headers.
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2015-09-10 David van der SpoelRemoved <sys/types.h> and "types/constr.h" from typedefs
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2015-09-09 David van der SpoelRemoved fileio/trx.h from typedefs.h
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2015-09-08 David van der SpoelMoved functions operating on forcerec to separate header.
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2015-08-28 David van der SpoelAdded energy (edr) file type to Options headers.
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2015-08-28 David van der SpoelAdded additional constructor to StringStream class...
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2015-08-03 David van der SpoelMade output from dumping neightborlists easier to read.
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2015-07-31 David van der SpoelChange initial parameters for testing expfit.
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2015-07-29 David van der SpoelCode for checking xvg files in testutils.
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2015-04-17 David van der SpoelUpdated exponential fitting to make it robust.
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2015-04-09 David van der SpoelClarified comments for time-dependent electric fields.
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2015-04-08 David van der SpoelFixed incorrect output of gb_algorith as sa_algorithm.
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2015-03-02 David van der SpoelUpdated documentation for electric fields.
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2014-12-13 David van der SpoelFour new quotes from around the world.
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2014-11-28 David van der SpoelFixes recently introduced bug in gmx analyze.
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2014-11-24 David van der SpoelAdded warnings for ewald-geometry and surface-epsilon
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2014-10-28 David van der SpoelEven more refreshing quotes.
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2014-10-14 David van der SpoelReorganizing analysis of correlation functions.
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2014-09-23 David van der SpoelFixes potential bug in neighborsearching.
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2014-09-17 David van der SpoelMerge release-5-0 into master
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2014-09-10 David van der SpoelRemove .tpa, .tpb, .tpx, .trj files. Part of #1500.
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2014-08-30 David van der SpoelFixes issue with vsiten and verlet buffers.
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2014-07-05 David van der SpoelFixed inconsistency in blocka handling.
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2014-06-29 David van der SpoelFixes #1532, SEGV in g_current.
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2014-06-25 David van der SpoelAdded check for domain decomposition and shells.
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