Commits · v5.1.5 · GROMACS / GROMACS

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Dec 21, 2017
- Version 5.1.5 · 079db266
  Mark Abraham authored Dec 21, 2017 and Aleksei Iupinov committed Dec 21, 2017
  View commits for tag v5.1.5 v5.1.5
  
  079db266
Aug 25, 2017
- Fix flat-bottomed position restraints with multiple ranks · 62827ffd
  Mark Abraham authored Aug 25, 2017
  62827ffd
Aug 15, 2017
- Fix value of Ewald shift · 3f970c00
  Mark Abraham authored Jul 20, 2017
  3f970c00
Jun 12, 2017
- Disable PME tuning with the group scheme · 9c887415
  Berk Hess authored Jun 10, 2017 and Mark Abraham committed Jun 12, 2017
  9c887415
Feb 14, 2017
- Fix handling of previous virials · f3c239f6
  Mark Abraham authored Feb 09, 2017 and Erik Lindahl committed Feb 14, 2017
  f3c239f6
Feb 03, 2017
- Fixes SEGV in gmx order. · 48d68b70
  David van der Spoel authored Feb 01, 2017 and Erik Lindahl committed Feb 03, 2017
  48d68b70
Feb 02, 2017
- Clarify use of tau-p and pcoupltype · fe436f74
  Mark Abraham authored Feb 05, 2016 and David van der Spoel committed Feb 02, 2017
  fe436f74
Jan 22, 2017
- Fixed gmx rmsf -q -oq. · 95476406
  Mark Abraham authored Jan 22, 2017
  95476406
Dec 08, 2016
- Make editconf B-factor attachment more useful in practice · c35e87d6
  Vedran Miletić authored Sep 16, 2016
  c35e87d6
Nov 17, 2016
- Correct kernel launch bounds for CUDA sm_60 · 9e614406
  Szilárd Páll authored Sep 27, 2016
  9e614406
Nov 16, 2016
- Increased the default reset step to 1500 in gmx tune_pme · 7252de1a
  Carsten authored Sep 27, 2016 and Mark Abraham committed Nov 16, 2016
  7252de1a
Oct 06, 2016
- Always update mdatoms when doing energy minimisation · 2efc195a
  Carlo Camilloni authored Sep 30, 2016 and Mark Abraham committed Oct 06, 2016
  2efc195a
Oct 03, 2016
- Fix incorrect charge in HISE. · 67921a51
  Justin Lemkul authored Oct 03, 2016
  67921a51
Sep 08, 2016
- Bumped patch number to prepare for future 5.1.5 release · 9de0ecab
  Mark Abraham authored Sep 08, 2016
  9de0ecab
Sep 07, 2016
- Version 5.1.4 · f8032876
  Mark Abraham authored Sep 07, 2016
  View commits for tag v5.1.4 v5.1.4
  
  f8032876
- Removed HIS1 from oplsaa and charmm definitions · 01f25ad5
  Mark Abraham authored Sep 05, 2016
  01f25ad5
- Fix LYN charges in amber03 · 507f7005
  Mark Abraham authored Sep 05, 2016
  507f7005
- Fix amber03 HIP charges · 998b749e
  Mark Abraham authored Sep 06, 2016
  998b749e
Sep 06, 2016
- Work around glibc 2.23 with CUDA · 0bda8e71
  Mark Abraham authored Jun 27, 2016
  0bda8e71
- Fix bug with conjugate-gradient and OpenMP · 12bcd057
  Berk Hess authored Sep 06, 2016
  12bcd057
Sep 02, 2016
- Fix Parrinello-Rahman with nstpcouple>1 · 971d66c1
  Berk Hess authored Aug 15, 2016 and Mark Abraham committed Sep 02, 2016
  971d66c1
Aug 24, 2016
- Fix Ewald surface+3DC corrections · ab7f4869
  Berk Hess authored Aug 24, 2016
  ab7f4869
Aug 09, 2016
- Fix twin-cutoff for GPU LJ pot-switch · 2fffbdbf
  Berk Hess authored Aug 09, 2016
  2fffbdbf
Jul 29, 2016
- Fixes incorrect charges in OPLS/AA-L for HISD and HISE · 1a60bdbf
  David van der Spoel authored Jul 22, 2016 and Mark Abraham committed Jul 29, 2016
  1a60bdbf
Jul 21, 2016
- Bumped patch number to prepare for future 5.1.4 release · ad3d3c8b
  Mark Abraham authored Jul 21, 2016
  ad3d3c8b
Jul 13, 2016
- Version 5.1.3 · 01db2c57
  Mark Abraham authored Jul 13, 2016
  View commits for tag v5.1.3 v5.1.3
  
  01db2c57
Jul 11, 2016
- Fix for incorrectly setting expanded ensemble when fep_state = 0 · a41f7351
  Michael Shirts authored Jun 26, 2016 and Mark Abraham committed Jul 11, 2016
  a41f7351
Jul 08, 2016
- Introduce fatal error for too few frames in gmx dos. · 2a1052e2
  David van der Spoel authored Jul 08, 2016 and Mark Abraham committed Jul 08, 2016
  2a1052e2
Jul 05, 2016
- Document GMX_GPU_APPLICATION_CLOCKS · a42e9487
  Szilárd Páll authored Jul 05, 2016
  a42e9487
Jun 28, 2016
- Properly reset CUDA application clocks · ddc42de5
  Berk Hess authored Jun 17, 2016 and Mark Abraham committed Jun 28, 2016
  ddc42de5
Jun 27, 2016
- Use sysconf(_SC_NPROCESSORS_ONLN) · f16daabd
  Berk Hess authored Jun 15, 2016 and Mark Abraham committed Jun 27, 2016
  f16daabd
- Made gmx dos work again. · e65c43da
  David van der Spoel authored Jun 27, 2016
  e65c43da
Jun 23, 2016
- Prevent use of mdrun -maxh -multi · bc98987b
  Mark Abraham authored Jun 23, 2016
  bc98987b
Jun 21, 2016
- Prevent writing to unallocated memory in mk_specbonds · fbc99c75
  Vedran Miletić authored Jun 21, 2016
  fbc99c75
- Fix bug with fbposres+MPI+OpenMP · 9680c976
  Berk Hess authored Jun 10, 2016 and David van der Spoel committed Jun 21, 2016
  9680c976
Jun 17, 2016
- Fix multi-sim + DD + simple distance restraints · 58331988
  Mark Abraham authored Jun 12, 2016
  58331988
Jun 14, 2016
- Fix OpenCL error with empty domains · c71bc506
  Berk Hess authored Jun 14, 2016
  c71bc506
Jun 05, 2016
- Add support for CUDA CC 6.0/6.1 · cc4214a2
  Szilárd Páll authored May 31, 2016 and Erik Lindahl committed Jun 05, 2016
  cc4214a2
Jun 03, 2016
- Handle partially frozen and constrained atoms · 78a3d3f0
  Berk Hess authored Jun 02, 2016 and Erik Lindahl committed Jun 03, 2016
  78a3d3f0
Jun 02, 2016
- Make more CMake variables advanced · 0bf91807
  Mark Abraham authored Jun 01, 2016
  0bf91807