Commits · v2019.4 · pnorbert / GROMACS

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Oct 02, 2019
- GROMACS version 2019.4 · 7a5af21c
  Paul Bauer authored Sep 25, 2019
  View commits for tag v2019.4 v2019.4
  7a5af21c
Oct 01, 2019
- Fix chain ID handling in make_ndx · 63c30db7
  Paul Bauer authored Sep 25, 2019 and Mark Abraham committed Oct 01, 2019
  63c30db7
- Always output correct kinetic at last step · a2afb057
  Berk Hess authored Sep 30, 2019 and Paul Bauer committed Oct 01, 2019
  a2afb057
Sep 30, 2019
- Actually fix gmx wham with angle geometries · 592be1a9
  Berk Hess authored Sep 30, 2019
  592be1a9
Sep 27, 2019
- Fix gro file output with index groups · 6c1b268a
  Mark Abraham authored Sep 26, 2019
  6c1b268a
Sep 23, 2019
- Limit Zen nbnxm kernel choice to Zen 1 · d242f4b4
  Berk Hess authored Sep 23, 2019
  d242f4b4
Sep 22, 2019
- workaround for rhel bug #1749463, cmake bug #18349 · dbb8f7cc
  Christoph Junghans authored Sep 19, 2019 and Mark Abraham committed Sep 22, 2019
  dbb8f7cc
Sep 21, 2019
- Fix incorrect shift forces for CMAP · 8fc3cc55
  Berk Hess authored Sep 21, 2019
  8fc3cc55
Sep 03, 2019
- Fix CPU detection and SIMD on modern Mac/cmake combos · 7dc675c6
  Erik Lindahl authored Aug 30, 2019 and Erik Lindahl committed Sep 03, 2019
  7dc675c6
Sep 02, 2019
- Fix incorrect rvdw on GPU with rvdw<rcoulomb · a5409af7
  Berk Hess authored Aug 19, 2019 and Paul Bauer committed Sep 02, 2019
  a5409af7
Aug 26, 2019
- Fix grompp constraints=all-angles with constraints · 9fee6b57
  Berk Hess authored Aug 26, 2019
  9fee6b57
Aug 23, 2019
- Default to AVX2_256 SIMD for Zen2 · 03c59bcb
  Erik Lindahl authored Aug 22, 2019 and Paul Bauer committed Aug 23, 2019
  03c59bcb
Aug 20, 2019
- Fix missing bonded forces with CUDA GPUs and DD · 1706a844
  Berk Hess authored Aug 20, 2019
  1706a844
Aug 06, 2019
- Fix for MSVC+CUDA · acea7b4d
  Mark Abraham authored Jul 23, 2019 and Paul Bauer committed Aug 06, 2019
  acea7b4d
Aug 02, 2019
- Made gmx disre work with non-consecutively labeled restraints · 9e4323b6
  Berk Hess authored May 14, 2019 and Paul Bauer committed Aug 02, 2019
  9e4323b6
- Solve issue with demux.pl · 78bbb06d
  yongwangCPH authored Jul 09, 2019 and Mark Abraham committed Aug 02, 2019
  78bbb06d
Jul 29, 2019
- Fix segmentation fault with cosine pulling · 457d046b
  Berk Hess authored Jul 29, 2019
  457d046b
Jul 09, 2019
- Fixed small bug in gmx anaeig · 41a44e7a
  David van der Spoel authored Jul 08, 2019 and Mark Abraham committed Jul 09, 2019
  41a44e7a
- Fix link to acpype repository · 79963167
  Paul Bauer authored Jul 09, 2019
  79963167
Jul 08, 2019
- Fix issues found by clang-tidy 7 · 2f5fdc2d
  Paul Bauer authored Jul 08, 2019
  2f5fdc2d
Jul 02, 2019
- Clarify wording of release notes · 1a90d025
  Mark Abraham authored Jul 02, 2019
  1a90d025
- Fix bug in gmx xpm2ps · cec89bf2
  Paul Bauer authored Jul 01, 2019
  cec89bf2
Jun 19, 2019
- Disable PME GPU on Apple OpenCL · f932b909
  Szilárd Páll authored Apr 25, 2019 and Mark Abraham committed Jun 19, 2019
  f932b909
Jun 14, 2019
- Prepare for 2019.4 · ab7ba009
  Paul Bauer authored Jun 12, 2019
  ab7ba009
- Version 2019.3 · 8980fe75
  Paul Bauer authored Jun 12, 2019
  View commit 8980fe75 2 tags
  8980fe75
- Merge branch release-2018 into release-2019 · 3b807e8e
  Paul Bauer authored Jun 14, 2019
  3b807e8e
Jun 12, 2019
- Fix qsort not being defined on Apple Clang · ceb70742
  Paul Bauer authored Jun 12, 2019
  ceb70742
Jun 11, 2019
- Initialize all of gmx_domdec_comm_t · aa71e19f
  Mark Abraham authored May 29, 2019
  aa71e19f
- Fix residue and molecule indexing in selections · a822b10a
  Paul Bauer authored May 14, 2019 and Mark Abraham committed Jun 11, 2019
  a822b10a
- Extend information for gmxcpp syntax error. · 77e2a317
  Paul Bauer authored Jun 05, 2019
  77e2a317
- Allow AWH geometry 'direction' to be periodic · 11be00e4
  Berk Hess authored May 13, 2019 and Mark Abraham committed Jun 11, 2019
  11be00e4
- Add check for too many grid points in hbond · d886cc08
  Paul Bauer authored Jun 03, 2019 and Mark Abraham committed Jun 11, 2019
  d886cc08
Jun 10, 2019
- Fix gmx wham with angle geometries · 7e3521c2
  Berk Hess authored Jun 10, 2019
  7e3521c2
Jun 05, 2019
- Fix reference SIMD memory alignment · 2795a4ad
  Berk Hess authored May 14, 2019 and Mark Abraham committed Jun 05, 2019
  2795a4ad
May 29, 2019
- Fix missing intermolecular interactions with DD · 3cbf2eb5
  Berk Hess authored May 15, 2019 and Mark Abraham committed May 29, 2019
  3cbf2eb5
- Version 2018.7 · 94c67da6
  Paul Bauer authored May 13, 2019
  View commits for tag v2018.7 v2018.7
  94c67da6
May 27, 2019
- Work around gcc 7 avx512 bug · 9f45a4be
  Berk Hess authored May 16, 2019 and Paul Bauer committed May 27, 2019
  9f45a4be
- Add more info for wrong line endings · 2dc35973
  Paul Bauer authored May 21, 2019
  2dc35973
May 24, 2019
- Fix PQR formatting · f9300d3b
  Paul Bauer authored May 21, 2019 and M. Eric Irrgang committed May 24, 2019
  f9300d3b
- Fix membrane embedding · 63b3d45c
  Paul Bauer authored May 09, 2019
  63b3d45c