Commits · 7a44101f19a26ad29757c2445814646bb4d98c7d · tsoc / openmm

30 Sep, 2013 2 commits
- Remove the module-level function · 7a44101f
  Robert McGibbon authored Sep 30, 2013
  
  7a44101f
- add get_by_atomic_number to element · a5e0c8e7
  Robert McGibbon authored Sep 29, 2013
  
  a5e0c8e7
27 Sep, 2013 4 commits
- Merge pull request #150 from rmcgibbo/gmxbug · 07426283
  Yutong Zhao authored Sep 27, 2013
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Fix bug in gromacs top file parser
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  07426283
- Merge pull request #149 from rmcgibbo/gmxpath · 167253d5
  Yutong Zhao authored Sep 26, 2013
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Look for gromacs include directory in a more flexible way
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  167253d5
- Add an elseStack · efd3fedd
  Robert McGibbon authored Sep 26, 2013
  
  efd3fedd
- Fix typo · 4537062c
  Robert McGibbon authored Sep 26, 2013
  
  4537062c
26 Sep, 2013 2 commits
- Fix bug in gromacs top file parser where #else preprocessor directives were not being followed · 0e9144d4
  Robert McGibbon authored Sep 25, 2013
  
  0e9144d4
- Look for gromacs include directory in a more flexible way · 2084a6b0
  Robert McGibbon authored Sep 25, 2013
  
  2084a6b0
19 Sep, 2013 2 commits
- Merge pull request #145 from peastman/master · 02adeefa
  peastman authored Sep 19, 2013
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Documentation updates for 5.2
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  02adeefa
- Documentation updates for 5.2 · bf02a0c4
  peastman authored Sep 19, 2013
  
  bf02a0c4
18 Sep, 2013 2 commits
- Merge pull request #144 from peastman/master · ce4df913
  peastman authored Sep 18, 2013
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Reference implementation of CustomIntegrator did not initialize the random number seed correctly
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  ce4df913
- Reference implementation of CustomIntegrator did not initialize the random number seed correctly · 55ec5c4c
  peastman authored Sep 18, 2013
  
  55ec5c4c
17 Sep, 2013 6 commits
- Merge pull request #143 from peastman/master · cdff97b1
  peastman authored Sep 17, 2013
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Include a comment at the top of PDB files
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  cdff97b1
- Merge branch 'master' of https://github.com/peastman/openmm · 6c4ed548
  Peter Eastman authored Sep 17, 2013
  
  6c4ed548
- Include a comment at the top of PDB files · 1f4c5c53
  peastman authored Sep 17, 2013
  
  1f4c5c53
- Merge pull request #142 from peastman/master · 21029cfb
  peastman authored Sep 17, 2013
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PdbStructure records MODRES records
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  21029cfb
- Bug fix to previous commit · bafc4ede
  peastman authored Sep 17, 2013
  
  bafc4ede
- PdbStructure records MODRES records · 61cb61fd
  peastman authored Sep 17, 2013
  
  61cb61fd
13 Sep, 2013 4 commits
- Merge pull request #141 from peastman/master · 35b7bdb5
  peastman authored Sep 13, 2013
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Added option to increase hydrogen mass
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  35b7bdb5
- Added option to increase hydrogen mass · 933f2688
  peastman authored Sep 13, 2013
  
  933f2688
- Merge pull request #140 from peastman/master · a19806d2
  peastman authored Sep 13, 2013
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In rare situations, _matchResidue() would take a very long time to return
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  a19806d2
- In rare situations, _matchResidue() would take a very long time to return · edb3759b
  peastman authored Sep 13, 2013
  
  edb3759b
12 Sep, 2013 2 commits
- Merge pull request #138 from peastman/master · d2dde018
  peastman authored Sep 11, 2013
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Fixes to adding hydrogens to RNA
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  d2dde018
- Fixes to adding hydrogens to RNA · 15d8a466
  peastman authored Sep 11, 2013
  
  15d8a466
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 2 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