Commits · v4.5-beta2 · googyer / GROMACS · GitLab

Aug 02, 2010
- New beta release. · 6c9eaa32
  Rossen Apostolov authored Aug 02, 2010
  
  View commits for tag v4.5-beta2 v4.5-beta2
  6c9eaa32
- Added missing .h file. · db9c3343
  Sander Pronk authored Aug 02, 2010
  
  db9c3343
- Added CHARMM references · 5934b052
  Pär Bjelkmar authored Aug 02, 2010
  
  5934b052
- Removed unused variable that caused a warning · b3daec4a
  Erik Lindahl authored Aug 02, 2010
  
  b3daec4a
- Temporarily disabled double precision SSE2 generalized born (waiting for transcendentals) · 537b00dd
  Erik Lindahl authored Aug 02, 2010
  
  537b00dd
- Fixed error in (unused) SSE2 double precision inline routine · fe89ee1a
  Erik Lindahl authored Aug 02, 2010
  
  fe89ee1a
- Fixed shared library build by removing references to main(). · 97a71303
  Sander Pronk authored Aug 02, 2010
  
  97a71303
Aug 01, 2010
- include sys/types before regex for broken regex.h · f480e292
  Roland Schulz authored Aug 01, 2010
  
  f480e292
- Modified index processing to reinstate residue-splitting for ions · 29bf296b
  Erik Lindahl authored Aug 01, 2010
  
  29bf296b
- Added ion classes to residuetypes.dat · 64262aa8
  Erik Lindahl authored Aug 01, 2010
  
  64262aa8
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · f46b1fdc
  David van der Spoel authored Aug 01, 2010
  
  f46b1fdc
- Moved pdb2top.h from src/kernel to include to allow external packages to · 00a58b3c
  David van der Spoel authored Aug 01, 2010
  00a58b3c
- added nstpcouple-nlist change with twin-range in grompp and mdrun · 955c501c
  Berk authored Aug 01, 2010
  
  955c501c
- fix spelling etc epc · 6c9d54b3
  Roland Schulz authored Jul 31, 2010
  
  6c9d54b3
- added missing initialization · 3b60cd1a
  Roland Schulz authored Jul 31, 2010
  
  3b60cd1a
Jul 31, 2010
- Renamed typename to my_typename in index.c since typename is a C++ keyword. · f5483512
  David van der Spoel authored Jul 31, 2010
  
  f5483512
Jul 30, 2010
- Merge branch 'master' of git.gromacs.org:gromacs · f9ac35b6
  Erik Lindahl authored Jul 30, 2010
  
  View commits for tag v4.5-beta1 v4.5-beta1
  f9ac35b6
- Replaced non-thread-safe calls to ctime() with our gmx_ctime_r() · fe14ef93
  Erik Lindahl authored Jul 30, 2010
  
  fe14ef93
- minor update for nst change · 7c2f70c7
  Berk authored Jul 30, 2010
  
  7c2f70c7
- added mdp parameters nsttcouple and nstpcouple · ccd1da3f
  Berk authored Jul 30, 2010
  
  ccd1da3f
- cmake: make GSL fully optional · 43777637
  Christoph Junghans authored Jul 30, 2010
  
  43777637
- merged parts of the debian patch set · 94af43c0
  Christoph Junghans authored Jul 30, 2010
  
  94af43c0
- removed old motif stuff from statutil.h · c373b0f0
  Christoph Junghans authored Jul 30, 2010
  
  c373b0f0
- remove some deprecated headers, which are not used and which functions are not implemented · d1a29d64
  Christoph Junghans authored Jul 30, 2010
  
  d1a29d64
- More onerous locking of open_files in gmx_fio. · 7b1a29a6
  Sander Pronk authored Jul 30, 2010
  7b1a29a6
- Added portable gmx_ctime_r() to enable replacement of ctime() · bbcd3944
  Erik Lindahl authored Jul 30, 2010
  
  bbcd3944
- Merge branch 'master' of git.gromacs.org:gromacs · a706047a
  Erik Lindahl authored Jul 30, 2010
  
  a706047a
- Replaced localtime with localtime_r() on unix and localtime_s() on windows to make it thread-safe. · b8ad765f
  Erik Lindahl authored Jul 30, 2010
  
  b8ad765f
- Merge branch 'master' of git.gromacs.org:gromacs · 0c654573
  Erik Lindahl authored Jul 30, 2010
  
  0c654573
- Replaced readdir() with readdir_r() to avoid future thread-safety issues · d2b8e26c
  Erik Lindahl authored Jul 30, 2010
  
  d2b8e26c
- copied VV initial T fix from md.c to gmx_membed.c (we should get rid of the... · 7781e788
  Berk authored Jul 30, 2010
  7781e788
- print_date_and_time now only calls ctime when fplog!=NULL · 9d1d1315
  Berk authored Jul 30, 2010
  
  9d1d1315
- all em integrators now set the runtime · 879e69eb
  Berk authored Jul 30, 2010
  
  879e69eb
- Merge branch 'master' of git.gromacs.org:gromacs · 47234d30
  Erik Lindahl authored Jul 30, 2010
  
  47234d30
- Ported x86-64 single precision SSE2 all-vs-all patch to 32 bit (ia32) kernels · 1c749ad0
  Erik Lindahl authored Jul 30, 2010
  
  1c749ad0
- Fixed ffclose bug in futil.c, gmx_fio_close now checks for open file. · e43c2b68
  Sander Pronk authored Jul 30, 2010
  
  e43c2b68
- Merge branch 'master' of git.gromacs.org:gromacs · 1d380894
  Sander Pronk authored Jul 30, 2010
  
  1d380894
- Fixed a potential mutex problem in gmx_fio.c · 6f920b33
  Sander Pronk authored Jul 30, 2010
  
  6f920b33
- made integrator nm work in parallel · 05575a8e
  Berk authored Jul 30, 2010
  
  05575a8e
- commented out nthreads and threadid in t_commrec to avoid confusion between... · 1e5db900
  Berk authored Jul 30, 2010
  1e5db900