Commits · v4.5.6 · googyer / GROMACS · GitLab

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Jan 19, 2013
- Release 4.5.6 · 10b109be
  Roland Schulz authored Jan 18, 2013
  View commits for tag v4.5.6 v4.5.6
  10b109be
Jan 18, 2013
- Fix reading of g96 title · 2bb71183
  Roland Schulz authored Jan 18, 2013
  2bb71183
Jan 17, 2013
- Merge "Fix trjconv -sub with .trr files" into release-4-5-patches · bd276b34
  Mark Abraham authored Jan 17, 2013
  
  bd276b34
- Merge "Added check for valid wall_atomtype in .mdp" into release-4-5-patches · ea590d49
  Roland Schulz authored Jan 17, 2013
  
  ea590d49
- Fix trjconv -sub with .trr files · 372187d7
  Mark Abraham authored Jan 15, 2013
  372187d7
Jan 15, 2013
- Added check for valid wall_atomtype in .mdp · 286575f0
  Mark Abraham authored Jan 15, 2013
  286575f0
- Merge "Added fatal error for constraints + L-BFGS minimizer" into release-4-5-patches · 22f9fef4
  Christoph Junghans authored Jan 15, 2013
  
  22f9fef4
- Velocity-verlet integrators and v-rescale are broken · 5f1fd720
  Mark Abraham authored Jan 14, 2013
  5f1fd720
Jan 14, 2013
- Added fatal error for constraints + L-BFGS minimizer · 1f387a48
  Mark Abraham authored Jan 15, 2013
  1f387a48
- Merge "Fixing trjconv -sub" into release-4-5-patches · 0f5e70fd
  David van der Spoel authored Jan 14, 2013
  
  0f5e70fd
- Merge "Noting that and why gmxdump -s -sys is broken" into release-4-5-patches · 8cf620f0
  David van der Spoel authored Jan 14, 2013
  
  8cf620f0
Jan 13, 2013
- Updated code checks with distance restraints · 64600020
  Mark Abraham authored Jan 14, 2013
  64600020
- Fixing trjconv -sub · b4bd4cbe
  Mark Abraham authored Oct 03, 2012
  b4bd4cbe
- Noting that and why gmxdump -s -sys is broken · ced146e9
  Mark Abraham authored Jan 13, 2013
  ced146e9
Jan 07, 2013
- Merge "Print out atom numbers in g_rmsf" into release-4-5-patches · e86b3a39
  Roland Schulz authored Jan 07, 2013
  
  e86b3a39
Dec 30, 2012
- Remove superfluous memory allocation. · 0a612e73
  Teemu Murtola authored Dec 30, 2012
  0a612e73
Dec 10, 2012
- Minor spelling&header fixes for various man pages · 8815c4fe
  Nicholas Breen authored Dec 03, 2012 and Christoph Junghans committed Dec 10, 2012
  8815c4fe
Nov 26, 2012
- Merge "Use stat for gmx_is_file. Fix get_libdir with symlinks." into release-4-5-patches · ec45e222
  Erik Lindahl authored Nov 26, 2012
  
  ec45e222
- Fixes #1035 NaN in g_cluster output. · a973d598
  David van der Spoel authored Nov 26, 2012
  a973d598
Nov 24, 2012
- Use stat for gmx_is_file. Fix get_libdir with symlinks. · 5c10ad3b
  Roland Schulz authored Nov 24, 2012
  5c10ad3b
Nov 20, 2012
- Merge "Fixes bug in g_hbond that makes it produce fatal error." into release-4-5-patches · c4e8df22
  Christoph Junghans authored Nov 20, 2012
  
  c4e8df22
- Fixes bug in g_hbond that makes it produce fatal error. · 369ea4fb
  David van der Spoel authored Nov 20, 2012
  369ea4fb
- Fix CXX/C mismatch of flag/macro for gmxCFlags · f187738e
  Roland Schulz authored Nov 19, 2012
  f187738e
Nov 06, 2012
- Made g_tune_pme work correctly when ir->init_step > 0 · ff5db8c2
  Carsten authored Nov 06, 2012
  ff5db8c2
Oct 27, 2012
- Set HAVE_FSEEKO consistently in one place · b28537eb
  Roland Schulz authored Oct 27, 2012
  b28537eb
- Merge "Fix large file support" into release-4-5-patches · dda5e420
  Christoph Junghans authored Oct 27, 2012
  
  dda5e420
Oct 26, 2012
- Merge "Fixed Pulp Fiction quote" into release-4-5-patches · 79d9ba5d
  David van der Spoel authored Oct 26, 2012
  
  79d9ba5d
Oct 21, 2012
- Fixed Bug #593 about memory hole in trjcat. · c96a340c
  David van der Spoel authored Oct 21, 2012
  c96a340c
Oct 19, 2012
- Fix large file support · 21334fce
  Roland Schulz authored Oct 19, 2012
  21334fce
Oct 17, 2012
- Fixed Pulp Fiction quote · 3ccf2204
  Roland Schulz authored Oct 17, 2012
  3ccf2204
Oct 16, 2012
- Removed obsolete hint in error message. · fddbc9b7
  Carsten authored Oct 16, 2012
  fddbc9b7
Oct 08, 2012
- Print out atom numbers in g_rmsf · fce40f39
  Manuel Luitz authored Oct 02, 2012
  fce40f39
Oct 04, 2012
- Set return value to FALSE (0) in estimate_dt in libxdrf.c · c5d23c84
  David van der Spoel authored Oct 03, 2012
  c5d23c84
Sep 30, 2012
- Fix problems found by cppcheck 1.56 · 4280bcc3
  Roland Schulz authored Sep 30, 2012
  4280bcc3
Sep 27, 2012
- Merge "Fixed an off-by-one error in atom counting in gmx_dist." into release-4-5-patches · 727e15c3
  Christoph Junghans authored Sep 27, 2012
  
  727e15c3
- Merge "Fix insolidangle selections near poles." into release-4-5-patches · 5226dece
  Teemu Murtola authored Sep 27, 2012
  
  5226dece
- Fixed an off-by-one error in atom counting in gmx_dist. · d02ad55d
  Sander Pronk authored Sep 26, 2012
  d02ad55d
Sep 25, 2012
- Merge "Fix REMD use of gmx_large_int_t for #steps variable" into release-4-5-patches · 67537821
  Christoph Junghans authored Sep 25, 2012
  
  67537821
Sep 24, 2012
- Add pdbname selection keyword. · 79f2d06a
  Teemu Murtola authored Sep 24, 2012
  79f2d06a
- Fix REMD use of gmx_large_int_t for #steps variable · 1f77d9c8
  Mark Abraham authored Sep 24, 2012
  1f77d9c8