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Fix sign warning
2019-02-08
Roland Schulz
Fix sign warning
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2019-02-08
David van der Spoel
Tests for listed force potentials.
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2019-02-04
Mark Abraham
Remove SIMD support from group scheme
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2019-02-04
Paul Bauer
Fix segmentation fault in minimize
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2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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2019-01-26
David van der Spoel
Fixed some typos in comments.
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2019-01-23
Paul Bauer
Move QMMM charge setting to grompp
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2019-01-21
Mark Abraham
Clean up initialize_lambdas
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2019-01-21
Kevin Boyd
Convert gmx_update_t to C++
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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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2019-01-13
Mark Abraham
Improve use of gmxpreprocess headers
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2018-12-31
Kevin Boyd
Free more memory in constraints cleanup
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2018-12-30
David van der Spoel
Moved input files for tests to simulation database.
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2018-12-28
Kevin Boyd
Change t_extmass pointers to std::vector
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2018-12-28
Kevin Boyd
Convert gmx_stochd_t to C++
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2018-12-27
Szilárd Páll
Use std::swap in LINCS
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2018-12-27
Berk Hess
Use AtomPair for LINCS indexing
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2018-12-27
Artem Zhmurov
The tests for LINCS and SHAKE constraints.
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2018-12-27
Berk Hess
Use arrayref in LINCS
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2018-12-27
Kevin Boyd
Use std::vector for trotter_seq
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2018-12-27
Kevin Boyd
Make all thread-mpi threads release cr structure
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2018-12-26
Kevin Boyd
Fix small leaks in do_md cleanup
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2018-12-22
David van der Spoel
Revert "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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2018-11-19
Mark Abraham
Fix inefficient shell minimization
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2018-11-18
David van der Spoel
Added citation for new analysis functionality.
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2018-11-08
Paul Bauer
Actually fix gmx helix segmentation fault
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2018-10-15
Mark Abraham
Improve robustness of end-to-end testing
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2018-06-22
Mark Abraham
Update energy and trajectory frame types
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2018-06-12
Mark Abraham
Prepare for GROMACS 2019 release notes
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2018-06-12
David van der Spoel
Let gmx nmeig print thermochemistry.
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2018-03-16
David van der Spoel
Split off entropy calculation to separate file.
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2018-01-04
Erik Lindahl
Improve frame time/step handling in trjconv
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2018-01-03
Erik Lindahl
Fix trjconv for tdump<frame timestep
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2018-01-01
Erik Lindahl
Fix gmx density for non-mass calculations
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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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2017-10-17
David van der Spoel
Fixed missing entries in nrnb arrays.
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2016-10-01
Berk Hess
Fix inputrec initialization in 4 tools
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2016-08-24
David van der Spoel
Added documentation for shell potentials.
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2016-06-27
David van der Spoel
Made gmx dos work again.
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2016-03-23
David van der Spoel
Removed srenew that was making array smaller incorrectly.
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2016-01-20
David van der Spoel
Couple of new quotes
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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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2015-11-21
David van der Spoel
Merged legacyheaders/types/qmmmrec.h into mdlib/qmmm.h
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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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2015-11-15
David van der Spoel
Merged legacyheaders/types/state.h into mdtypes/state.h
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2015-11-13
David van der Spoel
Moved genborn.h to mdlib
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2015-11-12
David van der Spoel
Moved txtdump.* to fileio.
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2015-10-15
David van der Spoel
Freed memory in legacy statistics routines.
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2015-10-03
David van der Spoel
Removed simple.h
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2015-09-30
David van der Spoel
Removed types/nblist.h and types/nsgrid.h from typedefs.h
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2015-09-30
David van der Spoel
Removed types/mdatom.h from typedefs.h
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2015-09-29
David van der Spoel
Removed types/inputrec.h from typedefs.h and releted...
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2015-09-29
David van der Spoel
Fixes bug in the computation of Coefficient of Thermal...
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2015-09-22
David van der Spoel
Removed legacyheaders/types/commrec_fwd.h from typedef.h
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2015-09-10
David van der Spoel
Removed <sys/types.h> and "types/constr.h" from typedefs
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2015-09-08
David van der Spoel
Moved functions operating on forcerec to separate header.
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2015-09-04
Rossen Apostolov
Converted essentialdynamics module to C++.
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2015-09-02
Béla Voß
Avoid integer overflow in gmx_wham by using gmx_int64_t.
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2015-08-03
David van der Spoel
Made output from dumping neightborlists easier to read.
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2015-07-29
Erik Lindahl
Moved another bunch of mdlib utils to C++
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2015-07-24
Teemu Murtola
Rename trnio.* to trrio.*
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2015-05-12
Jochen Hub
OpenMP parallelization of g_wham
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2015-04-09
David van der Spoel
Clarified comments for time-dependent electric fields.
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2015-04-08
David van der Spoel
Fixed incorrect output of gb_algorith as sa_algorithm.
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2014-10-28
David van der Spoel
Even more refreshing quotes.
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2014-09-17
David van der Spoel
Merge release-5-0 into master
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2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers.
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2014-06-25
David van der Spoel
Added check for domain decomposition and shells.
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2014-06-22
David van der Spoel
Implemented fatal error for nstcalcenergy!=1 with shells.
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2014-06-11
David van der Spoel
Fixes bug where -e and -dt flags did not work anymore.
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2014-05-31
Magnus Lundborg
Fix bug writing TNG output from dump.
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2014-05-24
Mark Abraham
Move tools code to where it is used
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2014-05-16
David van der Spoel
Fixes a complicated bug in g_anaeig.
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2014-02-10
David van der Spoel
Moved conditional cmake code for vmdio.
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2013-12-23
David van der Spoel
Fixed compilation issue due to gcc4.8
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2013-07-24
David van der Spoel
Fixes #1312 uninitialized error in g_enemat.
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2013-05-16
David van der Spoel
Fixed two compilation issues.
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2013-05-02
David van der Spoel
Fixes #1238 g_hydorder does not call set_pbc.
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2013-03-07
David van der Spoel
Fixes #1183 PBC bug in g_mindist
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2013-02-13
David van der Spoel
Plain text quotes.
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2012-11-26
David van der Spoel
Fixes #1035 NaN in g_cluster output.
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2012-11-20
David van der Spoel
Fixes bug in g_hbond that makes it produce fatal error.
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2012-10-21
David van der Spoel
Fixed Bug #593 about memory hole in trjcat.
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2012-10-04
David van der Spoel
Set return value to FALSE (0) in estimate_dt in libxdrf.c
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2012-09-07
David van der Spoel
Adapted NMR related data to new pdb format.
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2012-09-04
David van der Spoel
Made tutorial slightly less confusing.
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2012-08-16
David van der Spoel
Optional computation of fluct. props in g_energy. Fixes...
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2012-06-30
David van der Spoel
Fixed bug in free energy calculation for Morse potentials
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