Commits · v5.0.6 · GROMACS / GROMACS

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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
- Fix segfault in random access XTC searching · ae076b0c
  Erik Lindahl authored Jun 20, 2015
  ae076b0c
- Fix argument order error for g_rmsdist · d8930b37
  Erik Lindahl authored Jun 17, 2015
  d8930b37
- Fix gro errors with PDB insertion codes · a9b36c5a
  Erik Lindahl authored Jun 20, 2015
  a9b36c5a
Jun 20, 2015
- Updated docs for g_gyrate · bc90186c
  Erik Lindahl authored Jun 19, 2015
  bc90186c
- Fix potential buffer overflow in pdb2gmx · 501ce598
  Erik Lindahl authored Jun 18, 2015
  501ce598
- Disallow infinite epsilon with PME or GB. · af3e1a13
  Erik Lindahl authored Jun 19, 2015
  af3e1a13
- Remove GMX_MAX_MPI_THREADS · 054a2bc8
  Erik Lindahl authored Jun 19, 2015
  054a2bc8
- Fix reproducibility bug in fft5d · 52e33110
  Erik Lindahl authored Jun 19, 2015
  52e33110
- Handle multidir/multisim with single argument correctly · 4107b6ba
  Erik Lindahl authored Jun 18, 2015
  4107b6ba
Jun 19, 2015
- Fix incorrect shift with g_density -center · 3e9a0a12
  Erik Lindahl authored Jun 17, 2015
  3e9a0a12
Jun 16, 2015
- Stop people installing into the build tree · 1048a70b
  Mark Abraham authored May 22, 2015
  1048a70b
- Fix pairs_nb not recognized as part of moleculetype · 6887b524
  Mark Abraham authored May 28, 2015
  6887b524
Jun 11, 2015
- Merge "Merge branch release-4-6 into release-5-0" into release-5-0 · bd38a12e
  Mark Abraham authored Jun 11, 2015
  
  bd38a12e
Jun 09, 2015
- Document limitations of trjconv -dump · 2a38ef7c
  Mark Abraham authored May 28, 2015
  2a38ef7c
- Merge branch release-4-6 into release-5-0 · cbabb80b
  Mark Abraham authored Jun 09, 2015
  cbabb80b
Jun 08, 2015
- add last two GROMACS paper citations · 8e44d9c7
  Szilárd Páll authored Jun 02, 2015
  8e44d9c7