Commits · 839b154932a4df90cb88b409b697955694a34ee6 · tsoc / openmm

11 Sep, 2013 2 commits
- Merge pull request #137 from peastman/master · 839b1549
  peastman authored Sep 11, 2013
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Fixed some errors in definitions of hydrogens
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  839b1549
- Fixed some errors in definitions of hydrogens · 2f6a06ba
  peastman authored Sep 11, 2013
  
  2f6a06ba
09 Sep, 2013 7 commits
- Merge pull request #135 from peastman/master · 85ed40c4
  peastman authored Sep 09, 2013
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Minor code cleanup
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  85ed40c4
- Minor code cleanup · 1330af5c
  peastman authored Sep 09, 2013
  
  1330af5c
- Merge pull request #134 from peastman/master · cfd815ec
  peastman authored Sep 09, 2013
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Fixed compilation errors on some platforms
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  cfd815ec
- Fixed compilation errors on some platforms · a1c0f183
  peastman authored Sep 09, 2013
  
  a1c0f183
- Merge pull request #133 from peastman/master · 9f9cac52
  peastman authored Sep 09, 2013
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Handle exceptions correctly inside getState()
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  9f9cac52
- Merge branch 'master' of https://github.com/peastman/openmm · 44c8ea9c
  Peter Eastman authored Sep 09, 2013
  
  44c8ea9c
- Handle exceptions correctly inside getState() · acce09a5
  peastman authored Sep 09, 2013
  
  acce09a5
06 Sep, 2013 2 commits
- Merge pull request #130 from peastman/master · 559c7cff
  peastman authored Sep 06, 2013
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Fixed bug in RPMD contractions
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  559c7cff
- Fixed bug in RPMD contractions · a6f4acb6
  peastman authored Sep 06, 2013
  
  a6f4acb6
05 Sep, 2013 2 commits
- Merge pull request #128 from peastman/master · 42ebb837
  peastman authored Sep 05, 2013
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Changes needed by PDBFixer
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  42ebb837
- PdbStructure records SEQRES records · 5719a05d
  peastman authored Sep 05, 2013
  
  5719a05d
04 Sep, 2013 1 commit
- addHydrogens() does not require a ForceField to be specified · 30b4cf1c
  peastman authored Sep 04, 2013
  
  30b4cf1c
03 Sep, 2013 3 commits
- Merge pull request #126 from peastman/master · 9f206616
  peastman authored Sep 03, 2013
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Minor enhancements and bug fixes
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  9f206616
- Minor enhancements/fixes to PDBFile · 808504df
  peastman authored Sep 03, 2013
  
  808504df
- Fixed compilation error when total system mass is 0 · d0f8db59
  peastman authored Sep 03, 2013
  
  d0f8db59
29 Aug, 2013 2 commits
- Merge pull request #125 from peastman/master · e76fe9c2
  peastman authored Aug 29, 2013
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Improved error checking in ForceField
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  e76fe9c2
- Improved error checking in ForceField · 61ea4d43
  peastman authored Aug 29, 2013
  
  61ea4d43
27 Aug, 2013 4 commits
- Merge pull request #123 from peastman/gb2 · 9df60d18
  peastman authored Aug 27, 2013
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Apply an offset to GB energy when using a cutoff to reduce the discontinuity
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  9df60d18
- Fixed an incorrect sign · f55a30ae
  peastman authored Aug 27, 2013
  
  f55a30ae
- CustomGBForces apply the same energy offset as GBSAOBCForce · 94944787
  peastman authored Aug 26, 2013
  
  94944787
- GBSAOBCForce adds an offset to the energy to reduce the discontinuity at the cutoff · b245e772
  peastman authored Aug 26, 2013
  
  b245e772
26 Aug, 2013 4 commits
- Merge pull request #122 from peastman/master · 1d4f5411
  peastman authored Aug 26, 2013
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Fixed bug in RPMD when using contractions
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  1d4f5411
- Fixed bug in RPMD when using contractions · e59e6f93
  peastman authored Aug 26, 2013
  
  e59e6f93
- Merge pull request #121 from peastman/master · c010cffc
  peastman authored Aug 26, 2013
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Fixed bug in Fortran header
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  c010cffc
- Fixed bug in Fortran header · cf66c678
  peastman authored Aug 26, 2013
  
  cf66c678
23 Aug, 2013 6 commits
- Merge pull request #118 from rmcgibbo/clplatformselect · f915b68a
  peastman authored Aug 23, 2013
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Iterate through available OpenCL platforms when searching for the fastest OpenCL device
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  f915b68a
- Merge pull request #119 from rmcgibbo/staging · acf7db67
  peastman authored Aug 23, 2013
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Stage python app tests in the build directory
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  acf7db67
- Stage python app tests in the build directory · 7e8da785
  Robert McGibbon authored Aug 22, 2013
  
  7e8da785
- tab to space · eed3efbf
  Robert McGibbon authored Aug 22, 2013
  
  eed3efbf
- bugfixes to previous commit · 27b802cf
  Robert McGibbon authored Aug 22, 2013
  
  27b802cf
- initial commit on this idea · 576eb902
  Robert McGibbon authored Aug 22, 2013
  
  576eb902
21 Aug, 2013 3 commits
- Merge pull request #116 from peastman/master · 193c8d97
  peastman authored Aug 21, 2013
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Bug fixes
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  193c8d97
- Some example files were not being installed · 8edf13a2
  peastman authored Aug 21, 2013
  
  8edf13a2
- Merge pull request #115 from rmcgibbo/py3 · b18c82c8
  peastman authored Aug 21, 2013
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Small py3k fixes
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  b18c82c8
20 Aug, 2013 4 commits
- cpuid() works correctly on both 32 and 64 bit OSes · 3bbbeb8e
  peastman authored Aug 20, 2013
  
  3bbbeb8e
- Fixed a compilation error on some OSes · a8ff237c
  peastman authored Aug 20, 2013
  
  a8ff237c
- force integer division · 6e89e067
  Robert McGibbon authored Aug 19, 2013
  
  6e89e067
- 2to3 fixes for argon-chemical-potential · 260b9598
  Robert McGibbon authored Aug 19, 2013
  
  260b9598