Commits · v2018.4 · jooooow / GROMACS

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Nov 12, 2018
- Version 2018.4 · 3fd2d784
  Paul Bauer authored Nov 07, 2018
  View commits for tag v2018.4 v2018.4
  3fd2d784
Nov 11, 2018
- Fix entropy calculation in gmx anaeig · 1538aaba
  David van der Spoel authored Nov 10, 2018 and Mark Abraham committed Nov 11, 2018
  1538aaba
Nov 09, 2018
- Disabled FPE checking for non-release builds · 03737b0c
  Mark Abraham authored Nov 08, 2018 and Paul Bauer committed Nov 09, 2018
  03737b0c
- Change get_atom_index to allow multiple molecules. · 4dede5be
  David van der Spoel authored Oct 31, 2018 and Mark Abraham committed Nov 09, 2018
  4dede5be
Nov 08, 2018
- Give error when rerun with identical file names · 33fa9d43
  Paul Bauer authored Nov 08, 2018 and Magnus Lundborg committed Nov 08, 2018
  33fa9d43
- Issue fatal error if checkpoint does not suit the .tpr · 4dcb2a1a
  Paul Bauer authored Oct 29, 2018 and Mark Abraham committed Nov 08, 2018
  4dcb2a1a
- Actually fix gmx helix segmentation fault · 93bea6f4
  Paul Bauer authored Oct 31, 2018
  93bea6f4
Nov 01, 2018
- Stop using hwloc on old ARM slave · b312d389
  Mark Abraham authored Oct 31, 2018 and Szilárd Páll committed Nov 01, 2018
  b312d389
- Properly define Bromine in amber forcefields · cf9bd8e0
  Paul Bauer authored Oct 31, 2018 and Magnus Lundborg committed Nov 01, 2018
  cf9bd8e0
Oct 31, 2018
- Work around expanded ensemble issues · 626e3818
  Berk Hess authored Oct 30, 2018 and Mark Abraham committed Oct 31, 2018
  626e3818
Oct 26, 2018
- Add missing mass term to deltaH · b51dbae2
  Berk Hess authored Oct 24, 2018 and Mark Abraham committed Oct 26, 2018
  b51dbae2
Oct 23, 2018
- Add missing constraint term to deltaH · 1d8678d9
  Berk Hess authored Oct 23, 2018
  1d8678d9
Oct 18, 2018
- Fix segmentation fault in gmx helix · 76c65770
  Paul Bauer authored Oct 17, 2018
  76c65770
Oct 11, 2018
- Add short security notice · 21becc05
  Paul Bauer authored Sep 18, 2018 and Mark Abraham committed Oct 11, 2018
  21becc05
Sep 27, 2018
- Add mindist output file check · 034183c8
  Paul Bauer authored Sep 27, 2018
  034183c8
Sep 19, 2018
- Fix bug with state natoms in membed · 4c76d38a
  Mark Abraham authored Sep 19, 2018 and Paul Bauer committed Sep 19, 2018
  4c76d38a
Sep 10, 2018
- Fix PME forces with FE without perturbed q/LJ · 12f01f79
  Berk Hess authored Sep 10, 2018
  12f01f79
Sep 04, 2018
- Clarify initial DD cell choice with pressure coupling · 5a7b86de
  Mark Abraham authored Sep 04, 2018
  5a7b86de
Sep 03, 2018
- Correct info in Berendsen p-coupling mdp option · 6b72de43
  Kevin Boyd authored Sep 01, 2018 and Paul Bauer committed Sep 03, 2018
  6b72de43
Sep 02, 2018
- Fixed bug reporting initial DLB state · 52a6df98
  Kevin Boyd authored Sep 01, 2018
  52a6df98
Aug 24, 2018
- Fix build without TNG · ddad5326
  Mark Abraham authored Aug 24, 2018
  ddad5326
Aug 23, 2018
- Update to prepare for 2018.4 point release · 770186e3
  Paul Bauer authored Aug 21, 2018
  770186e3
- Version 2018.3 · 5d5eb383
  Paul Bauer authored Aug 21, 2018
  View commits for tag v2018.3 v2018.3
  5d5eb383
Aug 22, 2018
- Fix trjconv when running without a structure file · 54f9fa9d
  Paul Bauer authored Aug 22, 2018 and Mark Abraham committed Aug 22, 2018
  54f9fa9d
- Fix missing interactions with GPU and DD · 35d9ca98
  Berk Hess authored Aug 10, 2018
  35d9ca98
- Permit PME on GPUs only for dynamical integrators · e69cbf27
  Mark Abraham authored Aug 21, 2018 and Paul Bauer committed Aug 22, 2018
  e69cbf27
Aug 21, 2018
- Request flushing denorms to zero in OpenCL · c8096cb8
  Szilárd Páll authored Jul 30, 2018
  c8096cb8
- Ensure domains are large enough for atom motion · cd41b0fe
  Berk Hess authored Aug 16, 2018 and Paul Bauer committed Aug 21, 2018
  cd41b0fe
- Fixed mdrun segv with QM/MM ONIOM scheme · d92ed676
  Berk Hess authored Aug 21, 2018
  d92ed676
Aug 20, 2018
- Refactor calc_verlet_buffer_size() · 2cb82175
  Berk Hess authored Aug 16, 2018 and Mark Abraham committed Aug 21, 2018
  2cb82175
- Disable single compilation unit with CUDA 9.0 · 1982bad5
  Szilárd Páll authored Jul 19, 2018 and Mark Abraham committed Aug 21, 2018
  1982bad5
- Fix Verlet buffer estimate with BD · de5aaa57
  Berk Hess authored Aug 16, 2018 and Mark Abraham committed Aug 20, 2018
  de5aaa57
- Fix assertion failure in CG · 1fadc372
  Berk Hess authored Aug 14, 2018 and Mark Abraham committed Aug 20, 2018
  1fadc372
- Really fix CG with multiple domains · 0fe41117
  Berk Hess authored Aug 14, 2018 and Mark Abraham committed Aug 20, 2018
  0fe41117
Aug 18, 2018
- Add check for pull group PBC to grompp · aa102e69
  Berk Hess authored Aug 15, 2018
  aa102e69
Aug 15, 2018
- Improve GPU detection sanity check error message · 6a897857
  Szilárd Páll authored Aug 13, 2018 and Berk Hess committed Aug 15, 2018
  6a897857
Aug 14, 2018
- Fix enforced rotation energy output · 0fb6bd99
  Mark Abraham authored Jul 18, 2018
  0fb6bd99
- Fix SIMD anyTrue bug, and add better unit test · c8e885b4
  Erik Lindahl authored Aug 13, 2018
  c8e885b4
Aug 06, 2018
- Fix gmx solvate topology updating · 9931becc
  Kevin Boyd authored Aug 01, 2018 and Erik Lindahl committed Aug 06, 2018
  9931becc
Aug 01, 2018
- Fix -skip option for gmx rms · 9801bd62
  Paul Bauer authored Jul 25, 2018
  9801bd62