Commits · 42a6db2595c8b12a888f1741610b6213323bd00b · tsoc / openmm

26 Sep, 2017 2 commits
- Changed format to 'pdbx' for consistency within the test framework. Added... · 42a6db25
  João Rodrigues authored Sep 25, 2017
```
Changed format to 'pdbx' for consistency within the test framework. Added 'cif' to CMakeLists.txt for correctness for the future
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  42a6db25
- Changed all 'label_*' calls to 'auth_*' calls to match PDB format specifications. · db637054
  João Rodrigues authored Sep 25, 2017
  
  db637054
25 Sep, 2017 2 commits
- Added test for multiple chains in mmCIF files · 9a5004bf
  João Rodrigues authored Sep 25, 2017
  
  9a5004bf
- Removed references to 'label_asym_id' and corrected atomKey to use proper chainIdCol values. · 774638c3
  João Rodrigues authored Sep 25, 2017
  
  774638c3
24 Sep, 2017 1 commit
- Fixed chain labeling in mmCIF files IO. · 2842dd7c
  João Rodrigues authored Sep 23, 2017
  
  2842dd7c
16 Sep, 2017 2 commits
- Merge pull request #1903 from stefdoerr/stefdoerr-removed-unused-line · 74ad9a16
  peastman authored Sep 16, 2017
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removed unused line
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  74ad9a16
- removed unused line · 45710f2f
  Stefan Doerr authored Sep 16, 2017
  
  45710f2f
13 Sep, 2017 1 commit
- Merge pull request #1895 from peastman/periodic · 1ef93e47
  peastman authored Sep 13, 2017
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Reporters can request wrapped or unwrapped coordinates
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  1ef93e47
12 Sep, 2017 1 commit
- Merge pull request #1898 from peastman/reinitialize · 97ff35ad
  peastman authored Sep 12, 2017
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Context.reinitialize() can optionally preserve state information
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  97ff35ad
11 Sep, 2017 3 commits
- Merge pull request #1896 from peastman/patch · 7f4143a1
  peastman authored Sep 11, 2017
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Ignore duplicate patch specifications
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  7f4143a1
- Context.reinitialize() can optionally preserve state information · e1db7ee4
  peastman authored Sep 11, 2017
  
  e1db7ee4
- Ignore duplicate patch specifications · fd948b0d
  peastman authored Sep 11, 2017
  
  fd948b0d
08 Sep, 2017 1 commit
- Reporters can request wrapped or unwrapped coordinates · ce423ce1
  peastman authored Sep 08, 2017
  
  ce423ce1
07 Sep, 2017 2 commits
- Merge pull request #1891 from peastman/tabulated · 546ec2fd
  peastman authored Sep 07, 2017
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getTabulatedFunction() returns correct subclass
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  546ec2fd
- Merge pull request #1889 from peastman/groupderiv · e22b1955
  peastman authored Sep 06, 2017
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Fixed error using interaction groups with parameter derivatives
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  e22b1955
06 Sep, 2017 2 commits
- getTabulatedFunction() returns correct subclass · 1763045b
  peastman authored Sep 06, 2017
  
  1763045b
- Fixed error using interaction groups with parameter derivatives · 9bdab7b6
  peastman authored Sep 06, 2017
  
  9bdab7b6
05 Sep, 2017 1 commit
- Merge pull request #1885 from peastman/volta · 8d7234e5
  peastman authored Sep 05, 2017
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Change to work correctly on volta
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  8d7234e5
01 Sep, 2017 1 commit
- Change to work correctly on volta · 970cffa2
  peastman authored Sep 01, 2017
  
  970cffa2
25 Aug, 2017 2 commits
- Merge pull request #1883 from peastman/revert · e32875f3
  peastman authored Aug 25, 2017
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Revert changes that caused segfault
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  e32875f3
- Revert changes that caused segfault · c6116ba4
  peastman authored Aug 25, 2017
  
  c6116ba4
24 Aug, 2017 2 commits
- Merge pull request #1881 from peastman/identical · 44e668cb
  peastman authored Aug 24, 2017
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Bug fix to finding identical molecules
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  44e668cb
- Bug fix to finding identical molecules · f5da3b69
  peastman authored Aug 24, 2017
  
  f5da3b69
15 Aug, 2017 4 commits
- Merge pull request #1876 from jchodera/fix-docs · 76519691
  peastman authored Aug 15, 2017
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Fix sphinx errors
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  76519691
- Replace italics · d00ab6b4
  John Chodera authored Aug 15, 2017
  
  d00ab6b4
- Fix sphinx admonition formatting · 96608513
  John Chodera authored Aug 15, 2017
  
  96608513
- Fix some sphinx errors · d85ccb06
  John Chodera authored Aug 15, 2017
  
  d85ccb06
11 Aug, 2017 1 commit
- Merge pull request #1870 from peastman/getintegrator · ad0ee95f
  peastman authored Aug 10, 2017
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Context.getIntegrator() returns the original Python object
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  ad0ee95f
09 Aug, 2017 1 commit
- CompoundIntegrator.getIntegrator() returns the original Python object · e735f14b
  peastman authored Aug 09, 2017
  
  e735f14b
08 Aug, 2017 1 commit
- Context.getIntegrator() returns the original Python object · 0ef5ec85
  peastman authored Aug 08, 2017
  
  0ef5ec85
01 Aug, 2017 2 commits
- Merge pull request #1866 from peastman/append · 18a7cac0
  peastman authored Aug 01, 2017
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Fixed error appending to DCD files
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  18a7cac0
- Fixed error appending to DCD files · 28f66d32
  peastman authored Aug 01, 2017
  
  28f66d32
21 Jul, 2017 2 commits
- Merge pull request #1861 from peastman/periodiccv · 24dd6efa
  peastman authored Jul 21, 2017
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Fixed an incorrect exception in CustomCVForce
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  24dd6efa
- Fixed an incorrect exception in CustomCVForce · 6520515f
  peastman authored Jul 21, 2017
  
  6520515f
19 Jul, 2017 1 commit
- Merge pull request #1858 from peastman/localcoordinates · 0827ad50
  peastman authored Jul 19, 2017
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LocalCoordinatesSite can depend on arbitary number of particles
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  0827ad50
18 Jul, 2017 2 commits
- ForceField supports LocalCoordinatesSite depending on arbitrary particles · ea7f44b2
  peastman authored Jul 18, 2017
  
  ea7f44b2
- CUDA implementation of LocalCoordinatesSite depending on arbitrary particles · b2222de3
  Peter Eastman authored Jul 18, 2017
  
  b2222de3
17 Jul, 2017 1 commit
- OpenCL implementation of LocalCoordinatesSite depending on arbitrary particles · 80c223a8
  peastman authored Jul 17, 2017
  
  80c223a8
14 Jul, 2017 1 commit
- API and reference implementation of LocalCoordinatesSite depending on arbitrary particles · 26809372
  peastman authored Jul 14, 2017
  
  26809372
10 Jul, 2017 1 commit
- Merge pull request #1853 from peastman/updatecontextstate · 15b9fb48
  peastman authored Jul 10, 2017
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CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them
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  15b9fb48