Commits · v4.5-beta3 · jooooow / GROMACS · GitLab

Aug 10, 2010
- Bumped version to 4.5-beta3 · 1b161f17
  Rossen Apostolov authored Aug 10, 2010
  
  View commits for tag v4.5-beta3 v4.5-beta3
  1b161f17
- Fixed a typo in src/tools/CMakeLists.txt. · af2d45cb
  Rossen Apostolov authored Aug 10, 2010
  
  af2d45cb
- Added NASM Cmake support · 5eb9f8d9
  Erik Lindahl authored Aug 10, 2010
  
  5eb9f8d9
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 2b913269
  Erik Lindahl authored Aug 10, 2010
  
  2b913269
- Fixed a segfault in selection code. · cac9a03e
  Teemu Murtola authored Aug 10, 2010
  cac9a03e
- Added missing NULL in chainsep enum in pdb2gmx. · 0a31a047
  Rossen Apostolov authored Aug 10, 2010
  0a31a047
- MAYBE a fix for Berk's Heme problem. Needs testing · 901fe56e
  Erik Lindahl authored Aug 10, 2010
  
  901fe56e
- removed CYS2 from the Amber rtp files · b0358642
  Berk Hess authored Aug 10, 2010
  
  b0358642
- removed pdb2gmx -cysh hidden option that should have been removed before · 553401cb
  Berk Hess authored Aug 10, 2010
  
  553401cb
Aug 09, 2010
- Small fix to deal with possible overflows in dh binning. · 0d624e36
  Sander Pronk authored Aug 09, 2010
  
  0d624e36
- Fixed compiler warnings in qm_orca.c. · 392d49e4
  Teemu Murtola authored Aug 09, 2010
  392d49e4
- More PME-User-Switch fixes. · 29c70d03
  Teemu Murtola authored Aug 09, 2010
  29c70d03
- made mdrun -seppot work with threads and -seppot now always append _node? to the log files · 99a532c5
  Berk Hess authored Aug 09, 2010
  
  99a532c5
- Fixes for PME-User-Switch. · b8e7f431
  Teemu Murtola authored Aug 09, 2010
  b8e7f431
- Now correctly checkpoints on dhdl histograms/lists that go to ener.edr. · 57899425
  Sander Pronk authored Aug 09, 2010
  
  57899425
- env.var. GMX_NB_GENERIC no turns off solvent optimization as well · e85f9c5e
  Berk authored Aug 09, 2010
  
  e85f9c5e
- added exclusion check for cg-cg innerloops · ee2e10d8
  Berk authored Aug 09, 2010
  
  ee2e10d8
Aug 08, 2010
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 618430a4
  Erik Lindahl authored Aug 08, 2010
  
  618430a4
- Added NHE as an Amber aminoacid residue type · 2cfce0a6
  Erik Lindahl authored Aug 08, 2010
  
  2cfce0a6
- Copied CK-CB-N*-CT Amber improper to also list CK-CB-N*-CT (needed for DNA/RNA rtp files) · bc150d9e
  Erik Lindahl authored Aug 08, 2010
  
  bc150d9e
- moved nstcalcenergy just before nstenergy in mdp, log and manual files · a6dc7e23
  Berk authored Aug 08, 2010
  
  a6dc7e23
Aug 06, 2010
- Merge branch 'release-4-5-patches' of ssh://git.gromacs.org/gromacs into release-4-5-patches · 6b2292b1
  Roland Schulz authored Aug 06, 2010
  
  6b2292b1
- cleanup: GMX_CG_INNERLOOP isn't used anymore · f57ef76a
  Roland Schulz authored Aug 06, 2010
  
  f57ef76a
- removed + from opls NA ion in ions.tip, overlooked in previous commit · ddaf68af
  Berk authored Aug 06, 2010
  
  ddaf68af
- BAR calculations can now store energy histograms in .edr files. · ee89b59d
  Sander Pronk authored Aug 06, 2010
  ee89b59d
- Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches · bec8961a
  Berk Hess authored Aug 06, 2010
  
  bec8961a
- corrected the (irrelevant) default ir->gb_dielectric_offset value when reading old tpr files · 119bd560
  Berk Hess authored Aug 06, 2010
  
  119bd560
- Added a comment about ICC warnings in parser.y. · 33476109
  Teemu Murtola authored Aug 06, 2010
  33476109
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 4669474f
  Erik Lindahl authored Aug 06, 2010
  
  4669474f
- Fixed incorrect #endif -> #else that caused the C all-vs-all GB to be called... · dcbf47ce
  Erik Lindahl authored Aug 06, 2010
  dcbf47ce
Aug 05, 2010
- added -pbc option to g_traj · 75dfe45e
  Berk Hess authored Aug 05, 2010
  
  75dfe45e
- readinp, used for e.g. mdp, no longer uses gmxcpp · 883c6b44
  Berk Hess authored Aug 05, 2010
  
  883c6b44
- fixed gmx_rmpbc undoing the shifting when x!=x_s · 7d1c2489
  Berk Hess authored Aug 05, 2010
  
  7d1c2489
- sc_sigma now also sets the minimum value for the soft-core sigma, old tpr file... · c7fe5c67
  Berk Hess authored Aug 05, 2010
  c7fe5c67
- make_ndx now allows nearly all characters in atom and residue names,... · 6bade1a1
  Berk Hess authored Aug 05, 2010
  6bade1a1
- gmxcheck now compares terms by name matching · 091ce041
  Berk Hess authored Aug 05, 2010
  
  091ce041
Aug 04, 2010
- removed commrec->nthreads from FAHCORE code · 07794249
  Berk Hess authored Aug 04, 2010
  
  07794249
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 1b754138
  Erik Lindahl authored Aug 04, 2010
  
  1b754138
- Fixed a bug in index generation for non-adjacent protein chains · d6881152
  Erik Lindahl authored Aug 04, 2010
  
  d6881152
- gmxcheck now using the diagonal for relative tolerance of tensor elements and... · a32f9928
  Berk Hess authored Aug 04, 2010
  a32f9928