Commits · v5.0.7 · googyer / GROMACS

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Oct 14, 2015
- Version 5.0.7 · f9b0993b
  Mark Abraham authored Oct 07, 2015
  View commits for tag v5.0.7 v5.0.7
  f9b0993b
Oct 13, 2015
- Merge branch release-4-6 into release-5-0 · 55c69ac2
  Mark Abraham authored Oct 13, 2015
  55c69ac2
Oct 12, 2015
- Fix for lack of COM removal for md-vv · 08b2d506
  Michael Shirts authored May 22, 2015
  08b2d506
Oct 03, 2015
- Fix FindFFTW behaviour · 1909f2ff
  Mark Abraham authored Sep 22, 2015
  1909f2ff
Oct 02, 2015
- Fixed a bug in computational electrophysiology with DD · b8c0f1ef
  Carsten authored Sep 28, 2015
  b8c0f1ef
Sep 29, 2015
- Fixes bug in the computation of Coefficient of Thermal Expansion · a6c5fd35
  David van der Spoel authored Sep 18, 2015
  a6c5fd35
Sep 06, 2015
- Add GROMACS 5 paper to paper lists · 9e7f2b6e
  Mark Abraham authored Aug 28, 2015
  9e7f2b6e
Sep 02, 2015
- Avoid integer overflow in gmx_wham by using gmx_int64_t. · 25caae8d
  Béla Voß authored Aug 27, 2015
  25caae8d
Aug 18, 2015
- Fix for expanded ensemble. · 245c8862
  Michael Shirts authored Aug 17, 2015
  245c8862
Aug 14, 2015
- Avoid segmentation fault in gmx chi. · e7dc5714
  Justin Lemkul authored Aug 13, 2015
  e7dc5714
Aug 13, 2015
- Make it easier to find selection help · b8019378
  Mark Abraham authored Aug 13, 2015
  b8019378
Aug 08, 2015
- Fix docs of ftypes of dihedrals · cf61f98e
  Mark Abraham authored Aug 06, 2015
  cf61f98e
Aug 05, 2015
- Fix em dash in new reference · bf519289
  Mark Abraham authored Aug 05, 2015
  bf519289
Aug 03, 2015
- Fix possible linking of libxml2 to zlib · a61f2af5
  Mark Abraham authored Aug 03, 2015
  a61f2af5
Jul 26, 2015
- Stop mdrun printing potentially undefined value · ad4cbeec
  Mark Abraham authored Jul 07, 2015
  ad4cbeec
- Version bumps after new release · 64f71d10
  Mark Abraham authored Jul 26, 2015
  64f71d10
Jul 24, 2015
- Version 5.0.6 · 46549d4a
  Mark Abraham authored Jul 24, 2015
  View commits for tag v5.0.6 v5.0.6
  46549d4a
Jul 19, 2015
- Update advice about grompp -t · 9457e6db
  Mark Abraham authored Jul 13, 2015
  9457e6db
Jul 17, 2015
- Fixed gmx sasa output residue numbering · 699a16c1
  Carlo Camilloni authored Jul 16, 2015
  699a16c1
Jul 08, 2015
- Give bTypePerturbed a valid initial value · 812787ac
  Mark Abraham authored Jul 07, 2015
  812787ac
- Fix grompp .edr IO estimate for free-energy calcs · b6cb6da9
  Mark Abraham authored Jul 07, 2015
  b6cb6da9
- Merge release-4-6 into release-5-0 · 29ac4fea
  Roland Schulz authored Jul 08, 2015
  29ac4fea
Jul 06, 2015
- Fix bug in GPU list balancing · eea54d01
  Berk Hess authored Jul 04, 2015 and Mark Abraham committed Jul 06, 2015
  eea54d01
Jul 04, 2015
- Fix copy-paste bug in gmx distance · 37956400
  Teemu Murtola authored Jul 04, 2015
  37956400
Jun 29, 2015
- Fix bugs in gmx dos · d51fdb5b
  Erik Lindahl authored Jun 25, 2015
  d51fdb5b
- Merge release-4-6 into release-5-0 · 0f4c0a07
  Mark Abraham authored Jun 29, 2015
  0f4c0a07
- Fix bug removing multiple dihedrals in main rtp entries · 910e8ed9
  Erik Lindahl authored Jun 23, 2015
  910e8ed9
- Fix CUDA inter-stream synchronization issue · 92d9b39b
  Szilárd Páll authored Jun 29, 2015
  92d9b39b
Jun 27, 2015
- Fix single-prec. softcore issue in 4.6 branch · 5180a944
  Erik Lindahl authored Jun 27, 2015
  5180a944
Jun 26, 2015
- Fixed Verlet buffer issue with 2-wide SIMD · 5148ccdc
  Berk Hess authored Jun 26, 2015
  5148ccdc
- Merge release-4-6 into release-5-0 · 57184975
  Mark Abraham authored Jun 26, 2015
  57184975
- Fix buffer size issues in string database · e639c5ff
  Erik Lindahl authored Jun 22, 2015
  e639c5ff
- Fix mdrun -confout sometimes affecting final .edr frame · d212fd5c
  Mark Abraham authored Jun 24, 2015
  d212fd5c
Jun 25, 2015
- Fix edr appending and exact continuation · 3abd8dfd
  Erik Lindahl authored Jun 22, 2015 and Mark Abraham committed Jun 25, 2015
  3abd8dfd
- Fix binary exact continuation for trajectories · c623d326
  Erik Lindahl authored Jun 22, 2015 and Mark Abraham committed Jun 25, 2015
  c623d326
Jun 24, 2015
- Merge release-4-6 into release-5-0 · 368bdf61
  Mark Abraham authored Jun 24, 2015
  368bdf61
- Avoid accessing hackblocks for x2top · fadb3ecb
  Erik Lindahl authored Jun 23, 2015
  fadb3ecb
Jun 23, 2015
- Removed buggy -smooth hack in hbond module · 3ccedc2d
  Erik Lindahl authored Jun 21, 2015
  3ccedc2d
Jun 22, 2015
- Fix g_energy average/RMSD bug · 83283df8
  Berk Hess authored Jun 22, 2015
  83283df8
- Use MPI_THREAD_FUNNELED when available · 12768d14
  Erik Lindahl authored Jun 18, 2015
  12768d14