Commits · v5.0-beta2 · jooooow / GROMACS

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Jan 29, 2014
- Automated Verlet rlist for NVE simulations · b9fc0049
  Berk Hess authored Jan 09, 2014
  View commits for tag v5.0-beta2 v5.0-beta2
  b9fc0049
- Merge "Merge branch 'release-4-6'" · 18b716fd
  Teemu Murtola authored Jan 29, 2014
  
  18b716fd
Jan 28, 2014
- Moved random number generator code to separate dir. · 0a4f0948
  David van der Spoel authored Jan 19, 2014
  0a4f0948
- Merge branch 'release-4-6' · 16200c9b
  Mark Abraham authored Jan 28, 2014
  16200c9b
- Allow for "computational electrophysiology" simulations (CompEl) · ba7db180
  Carsten authored Dec 13, 2013
  ba7db180
- cmake: added FFTW_URL to allow easy offline build · fb1349fd
  Christoph Junghans authored Jan 27, 2014
  fb1349fd
- Bump own fftw build to version 3.3.3 · 40ac4edf
  Rossen Apostolov authored Jan 27, 2014
  40ac4edf
- Remove "gmx trjconv -app" · 92e11eb9
  Mark Abraham authored Jan 11, 2014
  92e11eb9
- Remove unused fplog · 90fb7e86
  Mark Abraham authored Jan 28, 2014
  90fb7e86
- Shell completion export from the wrapper binary · 04cc4266
  Teemu Murtola authored Sep 04, 2013
  04cc4266
- Unify logic for timing counts · acee79f0
  Mark Abraham authored May 28, 2013
  acee79f0
- clarified OpenMP-related things in mdrun help/man · a817065b
  Szilárd Páll authored Feb 26, 2013
  a817065b
- Extend version information output · a34a52e3
  Teemu Murtola authored Jan 27, 2014
  a34a52e3
Jan 27, 2014
- Don't number a list manually · e29bac9f
  Mark Abraham authored Jan 11, 2014
  e29bac9f
- Simplify ProgramInfo · 05665c91
  Teemu Murtola authored Dec 28, 2013
  05665c91
Jan 23, 2014
- Break dependency of fileio on tools · 7020b9d8
  Mark Abraham authored Jan 21, 2014
  7020b9d8
Jan 22, 2014
- Update libxml2 CMake detection · ee26e126
  Mark Abraham authored Jan 20, 2014
  ee26e126
- Bug-fix in long-range correction for LJ-PME · b824c128
  Christian Wennberg authored Jan 22, 2014
  b824c128
- Use local ProgramInfo in CommandLineModuleManager · 737dbd41
  Teemu Murtola authored Dec 28, 2013
  737dbd41
Jan 21, 2014
- Move more preprocessing files into the module · 2b85adec
  Mark Abraham authored Jan 17, 2014
  2b85adec
- Fixed wrong message when building own FFTW. · eb17292a
  Rossen Apostolov authored Jan 20, 2014
  eb17292a
- Fix race conditions · 796455c8
  Roland Schulz authored Nov 18, 2013
  796455c8
- Ensure we don't #define constants before system headers · 16a4e751
  Mark Abraham authored Jan 20, 2014
  16a4e751
- Added ASPP and GLUP to residuetypes.dat. · b654724c
  Justin Lemkul authored Jan 21, 2014
  b654724c
- Remove hidden option to gmx dump · 2d900b9a
  Mark Abraham authored Jan 21, 2014
  2d900b9a
- Remove unused split.h · 06a6372e
  Teemu Murtola authored Jan 21, 2014
  06a6372e
- Improve file name option help · 5bb0f5d8
  Teemu Murtola authored Jan 20, 2014
  5bb0f5d8
Jan 20, 2014
- Remove various outdated things from the repo · 4fae098d
  Mark Abraham authored Jan 20, 2014
  4fae098d
- Rename 'gmx tpbconv' to 'gmx convert-tpr' · 111644b8
  Mark Abraham authored Jan 18, 2014
  111644b8
- Fix test reference data · 3c5d0d6e
  Teemu Murtola authored Jan 20, 2014
  3c5d0d6e
- Rewrite help output from Options · d84127aa
  Teemu Murtola authored Oct 17, 2013
  d84127aa
- Fix .gitignore of some files · 699f7c6e
  Mark Abraham authored Jan 20, 2014
  699f7c6e
- Add TNG writing and reading support · 8fb4a92d
  Magnus Lundborg authored Oct 01, 2013 and Mark Abraham committed Jan 20, 2014
  8fb4a92d
Jan 19, 2014
- Fix installed headers · a94ba70b
  Teemu Murtola authored Jan 19, 2014
  a94ba70b
- Move md5.* to fileio/ · cefb87e8
  Teemu Murtola authored Jan 19, 2014
  cefb87e8
- Move strdb.* to src/gromacs/fileio/ · 83b1af97
  Teemu Murtola authored Jan 19, 2014
  83b1af97
- Clean up after gmxcpp · 1e0e75c8
  Mark Abraham authored Jan 15, 2014 and David van der Spoel committed Jan 19, 2014
  1e0e75c8
- Move dump, check and tpbconv utilities · b05bb33e
  Mark Abraham authored Jan 18, 2014
  b05bb33e
- Fix that check_library_exist is rerun for FFTW · 31ca777e
  Roland Schulz authored Jan 16, 2014
  31ca777e
Jan 18, 2014
- This patch moves the statistics library to its own dir. · 630187a2
  David van der Spoel authored Jan 14, 2014
  630187a2