Commits · v4.5-beta4 · jooooow / GROMACS · GitLab

Aug 27, 2010
- New release 4.5-beta4 · c728f628
  Rossen Apostolov authored Aug 27, 2010
  
  View commits for tag v4.5-beta4 v4.5-beta4
  c728f628
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · d9b53255
  Erik Lindahl authored Aug 27, 2010
  
  d9b53255
- Fixed gmxcpp to always use unix path separators in internal names (just like cpp) · baa714bf
  Erik Lindahl authored Aug 27, 2010
  
  baa714bf
- Parenthesis around comparisons and no <= or >= for xlc · 51c81c1e
  Roland Schulz authored Aug 27, 2010
  
  51c81c1e
- Fixed begin and end times in g_bar. · df07f8fc
  Sander Pronk authored Aug 27, 2010
  
  df07f8fc
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 9aa10742
  Erik Lindahl authored Aug 27, 2010
  
  9aa10742
- Fixed another uninitialized variable warning in gmx_energy.c · 55cfc8d4
  Erik Lindahl authored Aug 27, 2010
  
  55cfc8d4
- Add current path (./) to topol.top include when force field was local · e1987c07
  Erik Lindahl authored Aug 27, 2010
  
  e1987c07
- More documentation for g_bar. · 1dae7174
  Sander Pronk authored Aug 27, 2010
  
  1dae7174
- Dont write EOF warnings to stdout every time we checkpoint if the file size==0 · 2da76a58
  Erik Lindahl authored Aug 27, 2010
  
  2da76a58
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 5717a748
  Erik Lindahl authored Aug 27, 2010
  
  5717a748
- Fixed first statemement occuring before variable declarations in gmx_pme_error() · 58584330
  Erik Lindahl authored Aug 27, 2010
  
  58584330
- Some documentation changes. · 849c428e
  Sander Pronk authored Aug 27, 2010
  
  849c428e
- Some documentation changes. · be6e6de5
  Sander Pronk authored Aug 27, 2010
  
  be6e6de5
Aug 26, 2010
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 338a0d58
  Erik Lindahl authored Aug 27, 2010
  
  338a0d58
- Modified pdb2gmx to automatically pick the force field from the current directory · 52d7ce2f
  Erik Lindahl authored Aug 27, 2010
  52d7ce2f
- Modified the OpenMM wrapper interface to support the strange CUDA platform implementation. · a6f2e599
  Rossen Apostolov authored Aug 26, 2010
  a6f2e599
- Added the g_pme_error tool from Florian Dommert. Thanks! · 9ffb1299
  Rossen Apostolov authored Aug 26, 2010
  
  9ffb1299
- Fixed hardcoded OpenMM library name. · b2296011
  Rossen Apostolov authored Aug 26, 2010
  b2296011
- gmx_bar now works with derivative histogram sets. · 439640ee
  Sander Pronk authored Aug 26, 2010
  439640ee
- Fixed pointer typo in patch from Alexey Shvetsov · aec6605c
  Erik Lindahl authored Aug 26, 2010
  
  aec6605c
- Added PBC checking patch to g_cluster from Alexey Shvetsov (Bugzilla 526) · e4d28879
  Erik Lindahl authored Aug 26, 2010
  
  e4d28879
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · b20abed7
  Erik Lindahl authored Aug 26, 2010
  
  b20abed7
- Modified pdb2gmx to not accept extra hydrogen atoms at the N-terminus · 11e839e7
  Erik Lindahl authored Aug 26, 2010
  
  11e839e7
- Free energy histogram bug fixes. · 7941a337
  Sander Pronk authored Aug 26, 2010
  
  7941a337
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 1d12211d
  Erik Lindahl authored Aug 26, 2010
  
  1d12211d
- true/false input settings should be called bool instead of gmx_bool · d6b63ae6
  Erik Lindahl authored Aug 26, 2010
  
  d6b63ae6
- fixed bug that caused corrupted checkpoint files · 54049cf6
  Berk Hess authored Aug 26, 2010
  
  54049cf6
- derivative histograms are now written in both positive and negative directions. · bfdfe634
  Sander Pronk authored Aug 26, 2010
  
  bfdfe634
- pdb2gmx now only allows a mismatch of a sign (iso any character) at the end of... · 69d014af
  Berk Hess authored Aug 26, 2010
  69d014af
- g_bar reads dhdl.xvg files without derivatives. · 41ef63c2
  Sander Pronk authored Aug 26, 2010
  
  41ef63c2
- Free energy writing to ener.edr and four new options work · ef43d70d
  Sander Pronk authored Aug 26, 2010
  ef43d70d
- Fixed valgrind warnings and a segfault in pdb2gmx. · d625f869
  Teemu Murtola authored Aug 26, 2010
  d625f869
- Spelling fixes in pdb2gmx documentation · 8e1142cc
  Mark Abraham authored Aug 26, 2010
  
  8e1142cc
- Made the description of ld_seed and gen_seed seed generation more accurate and maintainable. · fcf650d1
  Mark Abraham authored Aug 26, 2010
  
  fcf650d1
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · fb7e60d6
  Erik Lindahl authored Aug 26, 2010
  
  fb7e60d6
- Revert "Made pdb2gmx be slightly more helpful when using AMBER forcefields" · 3b4f57e0
  Erik Lindahl authored Aug 26, 2010
  3b4f57e0
- Removed the unnecessary hacks from some boolean statements. · cbed719d
  Rossen Apostolov authored Aug 26, 2010
  cbed719d
- Updated completions for 4.5 release · f7f16e16
  Erik Lindahl authored Aug 26, 2010
  
  f7f16e16
- Made /usr/local/gromacs default installation path in cmake too · 9cb28a62
  Erik Lindahl authored Aug 26, 2010
  
  9cb28a62