Commits · v5.1.4 · GROMACS / GROMACS

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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
- Ignore stderr when detecting SIMD and build info · 63e5d789
  Mark Abraham authored May 30, 2016
  63e5d789
May 27, 2016
- Fix reading of bonded tables · 1e8dec80
  Mark Abraham authored Mar 03, 2016
  1e8dec80
May 10, 2016
- Fixed large file issue on 32-bit platforms · acd1df19
  Erik Lindahl authored May 11, 2016
  acd1df19
- Minor update to sphinx dependency · f0e7a689
  Mark Abraham authored May 10, 2016
  f0e7a689
May 08, 2016
- Fix constants, units and conversion factors · b45128ab
  Mark Abraham authored Apr 25, 2016 and David van der Spoel committed May 08, 2016
  b45128ab
May 05, 2016
- Make Sphinx build silent for version 1.3+ · 7f6a6de5
  Teemu Murtola authored May 05, 2016
  7f6a6de5
May 03, 2016
- Mark optional input/output files in gmx order · 9f4f3141
  Teemu Murtola authored May 03, 2016
  9f4f3141
Apr 19, 2016
- Fix mdp label generation · a96cd404
  Mark Abraham authored Apr 14, 2016
  a96cd404
Apr 14, 2016
- Add QMMM checks · 0115a9ec
  Berk Hess authored Apr 14, 2016
  0115a9ec
- Corrected value of electric conversion factor f in the manual · 36035fb0
  Carsten authored Apr 04, 2016 and Mark Abraham committed Apr 14, 2016
  36035fb0
Apr 13, 2016
- Spelling fixes · 3ba329a9
  Szilárd Páll authored Apr 13, 2016
  3ba329a9
- Do not create empty man/man7 directory · 63073501
  Szilárd Páll authored Apr 13, 2016
  63073501
Apr 04, 2016
- Mark more variables as advanced · 39373379
  Szilárd Páll authored Apr 04, 2016
  39373379
- Fix compile error for IBM VMX on ppc64 · d7d8985d
  Erik Lindahl authored Apr 03, 2016 and Mark Abraham committed Apr 04, 2016
  d7d8985d