Commits · v4.5.5 · Annajiat Alim Rasel / GROMACS · GitLab

Sep 20, 2011
- New release: 4.5.5 · 5282f20b
  Rossen Apostolov authored Sep 20, 2011
  View commits for tag v4.5.5 v4.5.5
  5282f20b
Sep 19, 2011
- Fixed typos in documentation. · 5fbd4e12
  Justin Lemkul authored Sep 19, 2011
  5fbd4e12
- C89 fixes. · 17f5f092
  Sander Pronk authored Sep 19, 2011
  17f5f092
- Fixed compilation issues · 9579a33b
  David van der Spoel authored Sep 19, 2011
  9579a33b
- Merge "Resolved gerrit issue https://gerrit.gromacs.org/#change,126 " into release-4-5-patches · 3d3cbd98
  Rossen Apostolov authored Sep 19, 2011
  
  3d3cbd98
- Resolved gerrit issue https://gerrit.gromacs.org/#change,126 · 78a0de32
  David van der Spoel authored Sep 19, 2011
  78a0de32
- Added support for g_dos, g_hydorder and g_densorder in CMake. · 41f01342
  Rossen Apostolov authored Sep 19, 2011
  41f01342
- Fixed a bug in egbOBC and double precission. · 84eca883
  Rossen Apostolov authored Sep 19, 2011
  84eca883
- added grompp check for posres+pcoupl+refcoord_scaling=no · 3f56ff29
  Berk Hess authored Sep 19, 2011
  3f56ff29
Sep 16, 2011
- Merge "g_wham: fixed pullx.xvg reading issue with pull_geometry=cylinder" into release-4-5-patches · de2f26d9
  Rossen Apostolov authored Sep 16, 2011
  
  de2f26d9
- Merge "made allocation for LINCS with particle decomposition dynamic, fixes... · 2fab5f65
  Erik Lindahl authored Sep 16, 2011
  2fab5f65
- g_wham: fixed pullx.xvg reading issue with pull_geometry=cylinder · 2e812821
  Jochen Hub authored Sep 16, 2011
  2e812821
Sep 15, 2011
- mdrun -multi -cpi now checks if simulations parts are identical · ea3111ff
  Berk Hess authored Sep 15, 2011
  ea3111ff
- Merge "Introduced different options for pdb2gmx termini introduction... · 60122ccd
  Berk Hess authored Sep 15, 2011
  60122ccd
- Fix trjconv -sub · 7dcee22f
  Mark Abraham authored Sep 15, 2011
  7dcee22f
- Warning about trjconv -sub needing many files open · 185e43af
  Mark Abraham authored Sep 15, 2011
  185e43af
- g_sham -mdata is an input file, not output file · 7af3d81c
  Mark Abraham authored Sep 15, 2011
  7af3d81c
Sep 14, 2011
- Format warning better · f44c8d76
  Mark Abraham authored Sep 14, 2011
  f44c8d76
Sep 13, 2011
- Merge "Added warning line." into release-4-5-patches · cf61d4ac
  Rossen Apostolov authored Sep 13, 2011
  
  cf61d4ac
- Introduced different options for pdb2gmx termini introduction (-chainsep) and... · 90919cec
  Erik Lindahl authored Sep 13, 2011
  90919cec
- Merge "Fix pdb2gmx -debug and .hdb files" into release-4-5-patches · 929b4257
  Berk Hess authored Sep 13, 2011
  
  929b4257
- Merge "Fixed charge groups of CHARMM27 DNA/RNA terminal H" into release-4-5-patches · ad48c84a
  Berk Hess authored Sep 13, 2011
  
  ad48c84a
- Merge "Added ACE and CT3 to CHARMM27 aminoacids.rtp" into release-4-5-patches · ffb81d08
  Berk Hess authored Sep 13, 2011
  
  ffb81d08
- Added warning line. · 02cb3ec6
  David van der Spoel authored Sep 13, 2011
  02cb3ec6
- Fixed incorrection AmberGS force field (redmine #728) · 965013ea
  Erik Lindahl authored Sep 13, 2011
  965013ea
- Merge "fixed grompp issue with decoupling and virtual sites" into release-4-5-patches · 4efeb402
  Roland Schulz authored Sep 13, 2011
  
  4efeb402
- Merge "Fixes for CMake finding FORTRAN library names on POWER6" into release-4-5-patches · 95564b7e
  Rossen Apostolov authored Sep 13, 2011
  
  95564b7e
- Merge "Remove segv in xpm2ps, fixes #611" into release-4-5-patches · 8ca1c18e
  Berk Hess authored Sep 13, 2011
  
  8ca1c18e
- fixed grompp issue with decoupling and virtual sites · 6978b2fe
  Berk Hess authored Sep 13, 2011
  6978b2fe
- Fix pdb2gmx -debug and .hdb files · 3ffaf802
  Mark Abraham authored Sep 13, 2011
  3ffaf802
- Fix for CMake finding LAPACK · 5e51ffa9
  Mark Abraham authored Sep 09, 2011
  5e51ffa9
- Added ACE and CT3 to CHARMM27 aminoacids.rtp · a3870b14
  Mark Abraham authored Sep 09, 2011
  a3870b14
- Fixed charge groups of CHARMM27 DNA/RNA terminal H · ff58c1c0
  Mark Abraham authored Sep 08, 2011
  ff58c1c0
- Fixes for CMake finding FORTRAN library names on POWER6 · 081180d1
  Mark Abraham authored Sep 10, 2011
  081180d1
Sep 09, 2011
- Added support for custom external BLAS/LAPACK libraries. · f1ff824e
  Rossen Apostolov authored Sep 09, 2011
  f1ff824e
Sep 06, 2011
- Fix bug with large ints without MPI_IN_PLACE · 4aa0bc73
  Mark Abraham authored Sep 06, 2011
  4aa0bc73
Sep 05, 2011
- made allocation for LINCS with particle decomposition dynamic, fixes #777 · 905c022c
  Berk Hess authored Sep 05, 2011
  905c022c
- Merge "fixed incorrect pV term in the energy file" into release-4-5-patches · 3499dec1
  Michael Shirts authored Sep 05, 2011
  
  3499dec1
Sep 01, 2011
- Made grompp note about non-zero charge more useful · 38a9f694
  Mark Abraham authored Sep 02, 2011
  38a9f694
- Re-implemented generating default protein index groups · 0bebff30
  Mark Abraham authored Aug 25, 2011
  0bebff30