Commits · v2018.5 · M. Eric Irrgang / GROMACS

Browse files

Jan 22, 2019
- Version 2018.5 · f7d560b0
  Paul Bauer authored Jan 21, 2019
  View commits for tag v2018.5 v2018.5
  f7d560b0
- gmxManageLmfit.cmake: enforce usage of 7.0 · 942de519
  Christoph Junghans authored Jan 03, 2019 and Mark Abraham committed Jan 22, 2019
  942de519
Jan 21, 2019
- Add CUDA CC 7.5 (Turing) support with nvcc · f9f57128
  Szilárd Páll authored Dec 21, 2018 and Mark Abraham committed Jan 21, 2019
  f9f57128
- Fix trjconv -ndec · cfb3ca1f
  Mark Abraham authored Jan 04, 2019 and Paul Bauer committed Jan 21, 2019
  cfb3ca1f
Jan 16, 2019
- Migrate test configuration off bs_mac · 292d4436
  Mark Abraham authored Jan 15, 2019
  292d4436
- Fix memory leak in solvate · 38a73e26
  Paul Bauer authored Jan 16, 2019
  38a73e26
Dec 19, 2018
- Missing factor of 2 in cos-acceleration · b14188ac
  Jiannan Liu authored Dec 18, 2018 and Paul Bauer committed Dec 19, 2018
  b14188ac
Dec 14, 2018
- Fix LINCS triangle constraining with OpenMP · 23025822
  Berk Hess authored Dec 13, 2018 and Paul Bauer committed Dec 14, 2018
  23025822
Dec 13, 2018
- Remove unused MdrunComparisonFixture · a6776ef4
  Roland Schulz authored Dec 13, 2018 and Paul Bauer committed Dec 13, 2018
  a6776ef4
Dec 05, 2018
- Make large PME grids work on GPU · aa2305c1
  Berk Hess authored Dec 05, 2018
  aa2305c1
Nov 29, 2018
- Fix energy history reading · d5972f77
  Paul Bauer authored Nov 29, 2018
  d5972f77
Nov 20, 2018
- Partial revert of "Fix inefficient shell minimization" · e9f6acc2
  Mark Abraham authored Nov 20, 2018
  e9f6acc2
Nov 19, 2018
- Fix inefficient shell minimization · 5749eb1c
  Mark Abraham authored Nov 09, 2018
  5749eb1c
Nov 16, 2018
- grompp now checks tau-p>=2*tau-t with NH+PR · 3078233a
  Berk Hess authored Nov 16, 2018
  3078233a
Nov 15, 2018
- Fix checkpoint restart of tpr with infinite step count · 61285613
  Mark Abraham authored Nov 15, 2018
  61285613
Nov 12, 2018
- Update to prepare for 2018.5 point release · 278af1bc
  Paul Bauer authored Nov 07, 2018
  278af1bc
- 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