Commits · v4.6.6 · googyer / GROMACS

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Jun 29, 2014
- Fix detection of i386 in tmpi · 5886961e
  Roland Schulz authored Jun 29, 2014
  View commits for tag v4.6.6 v4.6.6
  5886961e
- Fixes #1532, SEGV in g_current. · 71144d1d
  David van der Spoel authored Jun 28, 2014
  71144d1d
Jun 28, 2014
- Another MacOSX rpath fix · 6fdca5f5
  Roland Schulz authored Jun 28, 2014
  6fdca5f5
Jun 26, 2014
- Fix MacOSX rpath · 4da7409e
  Roland Schulz authored Jun 26, 2014
  4da7409e
Jun 25, 2014
- Added check for domain decomposition and shells. · 69837f7c
  David van der Spoel authored Jun 25, 2014
  69837f7c
Jun 24, 2014
- Added check in grompp for shells and inputrec issues. · 236439e4
  David van der Spoel authored Jun 23, 2014
  236439e4
- Fixed the sign of mass perturbed contribution · 07f2d6a9
  Berk Hess authored Jun 24, 2014 and Mark Abraham committed Jun 24, 2014
  07f2d6a9
- Fixed recent bug with disp.corr. and vdwtype=shift · 349d8056
  Erik Lindahl authored Jun 24, 2014
  349d8056
- Extend version checking/warnings for checkpoint continuation · 7a1e9a3b
  Rossen Apostolov authored Jun 19, 2014
  7a1e9a3b
Jun 23, 2014
- Added tip5p to the list of watermodels in some FF. · 88e39531
  Rossen Apostolov authored Jun 12, 2014
  88e39531
Jun 22, 2014
- Implemented fatal error for nstcalcenergy!=1 with shells. · 34eddd6e
  David van der Spoel authored Jun 22, 2014
  34eddd6e
- More clear message for undefined pullgroups. · d3ce9e70
  Rossen Apostolov authored Jun 18, 2014 and Roland Schulz committed Jun 22, 2014
  d3ce9e70
Jun 20, 2014
- Fix g_mindist with pbc=XY · b72bb55d
  Berk Hess authored Jun 20, 2014
  b72bb55d
- Fixed typo in oplsaa ASPH charges. · 592f8422
  Rossen Apostolov authored Jun 19, 2014
  592f8422
- Fix that seeking was wrong if frame time was modified · 81d10b25
  Roland Schulz authored Jun 13, 2014 and Roland Schulz committed Jun 20, 2014
  81d10b25
- Fixed shells with particle decomposition · 0b396d5f
  Berk Hess authored Jun 20, 2014
  0b396d5f
Jun 19, 2014
- Fix ref error in constraint pull code · 4e2fe829
  Roland Schulz authored May 14, 2014
  4e2fe829
Jun 18, 2014
- Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on OS X · d9d2b0aa
  Erik Lindahl authored Jun 17, 2014
  d9d2b0aa
- Fixed sign error in posres dvdl · 239fe4f4
  Berk Hess authored Jun 16, 2014
  239fe4f4
Jun 17, 2014
- Disabled replica exchange when T not in order · 4406c454
  Erik Lindahl authored Jun 11, 2014 and Mark Abraham committed Jun 18, 2014
  4406c454
- Fix a Replica Exchange output problem · cdf4d34e
  Carlo Camilloni authored Jun 17, 2014
  cdf4d34e
- Updated mdrun -npme documentation · 094302b3
  Berk Hess authored Jun 13, 2014 and Szilárd Páll committed Jun 17, 2014
  094302b3
- Fix that skipping fails if target is 2nd frame · bda9ffdf
  Roland Schulz authored Jun 13, 2014
  bda9ffdf
- Removed rounding issue in nbnxn Ewald table · 79f730b0
  Berk Hess authored Jun 09, 2014
  79f730b0
Jun 14, 2014
- Fixed PME bug with #OpenMP-threads a large prime · 272736bc
  Berk Hess authored Jun 12, 2014
  272736bc
- Make sure figure legends are adapted to xmgr/xmgrace · 75f84652
  Erik Lindahl authored Jun 12, 2014
  75f84652
Jun 13, 2014
- Changed appending file name error message · 3f9a166e
  Berk Hess authored Jun 12, 2014
  3f9a166e
- Fix memory-usage error in g_chi · 820e4e53
  David van der Spoel authored Jun 12, 2014
  820e4e53
- Force g_bond to use structure file · ab9d7e20
  Erik Lindahl authored Jun 12, 2014
  ab9d7e20
- Made shells work with the Verlet scheme · debd482d
  Berk Hess authored Jun 12, 2014 and David van der Spoel committed Jun 13, 2014
  debd482d
Jun 12, 2014
- Added dummy mass for charmm TYR aromatic vsites · b23037c8
  Erik Lindahl authored Jun 12, 2014
  b23037c8
- Fixed perturbed wall interactions · 4dcd9bdc
  Berk Hess authored Jun 09, 2014
  4dcd9bdc
- Made gmxcheck -rmsd work again with forces · 2fc0f470
  Berk Hess authored Jun 09, 2014 and David van der Spoel committed Jun 12, 2014
  2fc0f470
- Make sure genrestr uses the disre_up2 parameter · 740ec2f3
  Erik Lindahl authored Jun 12, 2014 and David van der Spoel committed Jun 12, 2014
  740ec2f3
Jun 11, 2014
- Mapped HIS1 to HSD in charmm27. · 84d76486
  Rossen Apostolov authored May 26, 2014
  84d76486
- Made repl_ex time step more readable · 3b90030c
  Berk Hess authored Jun 11, 2014 and David van der Spoel committed Jun 11, 2014
  3b90030c
- Avoid writing xvgr formatting with -xvg none · 82f6f587
  Erik Lindahl authored Jun 06, 2014
  82f6f587
Jun 10, 2014
- Print in higher precision repl_ex timestep. · 02d4d55d
  Rossen Apostolov authored Jun 10, 2014
  02d4d55d
- Process negative sigma correctly with combrule 2 or 3 · 000c6b9e
  Erik Lindahl authored Jun 06, 2014
  000c6b9e
Jun 09, 2014
- Issue a warning for using gmx_rms -prev with large trajectories. · d40ce2b8
  Rossen Apostolov authored May 23, 2014
  d40ce2b8