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GROMACS 2019 third beta release
2018-11-22 Paul BauerGROMACS 2019 third beta release
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2018-11-21 Paul BauerMerge branch release-2018 into release-2019
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2018-11-16 M. Eric IrrgangExpand gmxapi testing to include thread-MPI.
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2018-11-14 Mark AbrahamMore warning suppressions for QMMM code
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2018-11-14 M. Eric IrrgangNote GMXAPI CMake variables and build targets.
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2018-11-12 Paul BauerUpdate to prepare for 2018.5 point release
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2018-11-12 Paul BauerVersion 2018.4
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2018-11-09 Mark AbrahamDisabled FPE checking for non-release builds
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2018-11-06 Paul BauerPrepare for beta3
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2018-11-06 Paul BauerGROMACS 2019 second beta release
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2018-11-05 Mark AbrahamRemove source file with no content
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2018-11-05 Paul BauerFix non ascii characters in manual references
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2018-11-05 Paul BauerFix formatting issue
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2018-11-02 Mark AbrahamQuiet unused variable warnings
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2018-11-01 M. Eric IrrgangFully define symbols in restraintpotential.h
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2018-10-30 Mark AbrahamUpdates to docs for OpenCL support
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2018-10-26 Paul BauerFix link formatting in developer manual
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2018-10-26 Paul BauerUpdate user documentation overview
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2018-10-22 Paul BauerPrepare for beta 2
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2018-10-22 Paul BauerGROMACS 2019 first beta release
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2018-10-18 Paul BauerRemove unused files in docs/manual
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2018-10-18 Paul BauerFix segmentation fault in gmx helix
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2018-10-15 M. Eric IrrgangPreparation for de-duplicating mdrun setup
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2018-10-14 M. Eric IrrgangAdd some "to do"s for MDModules and Impl.
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2018-10-14 Mark AbrahamFix compiler warnings
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2018-10-11 Mark AbrahamOpen mdrun log file only once
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2018-10-10 Paul BauerWrong name for report-methods tool
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2018-10-10 Berk HessMove pull output functions to output.cpp
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2018-10-10 Berk HessMinor refactoring in bonded threading
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2018-10-04 Berk HessAdd note to avoid constraints=all-bonds
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2018-10-03 Paul BauerChange acceptable precision in minimizer test
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2018-10-03 M. Eric IrrgangCombine private sections of Mdrunner definition.
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2018-09-27 Berk HessMove maxReferenceTemperature() to inputrec
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2018-09-27 Paul BauerAdd mindist output file check
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2018-09-27 Berk HessImprove update group radii
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2018-09-27 Berk HessReorganize RVec scaling functions
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2018-09-26 Berk HessSupport atom groups in nbnxn_search
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2018-09-21 Pascal MerzMake CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require...
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2018-09-20 Paul BauerSeparate methods to create localtop and t_topology
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2018-09-19 M. Eric IrrgangChange names of gmxapi::Version functions.
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2018-09-19 Mark AbrahamFix bug with state natoms in membed
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2018-09-14 Paul BauerRemove LaTeX file writing from gmx check
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2018-09-13 Mark AbrahamEliminate main.h
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2018-09-07 Mark AbrahamSeparate simulation database used in tests
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2018-09-05 M. Eric IrrgangAdjust loader path resolution on Mac OS X.
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2018-09-05 Mark AbrahamBe quieter when failing to detect GPUs
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2018-09-05 Paul BauerImprove stability of parallel documentation build
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2018-09-03 Paul BauerFix error in documentation build
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2018-09-03 Kevin BoydCorrect info in Berendsen p-coupling mdp option
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2018-09-03 Roland SchulzReduce duplication in gpu_utils
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2018-08-28 Paul BauerFix documentation build without imagemagick
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2018-08-23 Paul BauerUpdate to prepare for 2018.4 point release
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2018-08-23 Paul BauerVersion 2018.3
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2018-08-22 Mark AbrahamPermit PME on GPUs only for dynamical integrators
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2018-08-21 Berk HessEnsure domains are large enough for atom motion
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2018-08-01 Paul BauerFix -skip option for gmx rms
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2018-07-24 Paul BauerChange manual section on restarts w/o checkpoint
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2018-06-08 Paul BauerFix gmx solvate with multiple solvent molecule types
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2018-05-30 Paul BauerDisallow use of empty box information in solvent files
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2018-04-26 Paul BauerSplit up topology section in manual
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2018-04-26 Paul BauerSplit up algorithms manual page
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2018-04-18 Paul BauerRemove obsolete variable prec gro file output
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2017-12-19 Paul BauerRemoved -skip option from gmx energy
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2017-12-11 Paul BauerFewer messages when -cpi file is not present
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2017-12-08 Paul BauerAdd information regarding xlc compiler
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The ultimate molecular dynamics simulation package