Commits · cafd3d742331799949b7a05aed038fe9d6a175b8 · tsoc / openmm

07 May, 2014 1 commit
- Fixed a bug in a test case · cafd3d74
  peastman authored May 07, 2014
  
  cafd3d74
06 May, 2014 1 commit
- Fixed bug using multiple devices with PME · f1991b3c
  peastman authored May 06, 2014
  
  f1991b3c
01 May, 2014 3 commits
- Merge pull request #427 from peastman/master · 5ed9dd65
  peastman authored May 01, 2014
```
DrudeForce was ignoring force groups (see bug 2012)
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  5ed9dd65
- DrudeForce was ignoring force groups (see bug 2012) · 11ef1e01
  peastman authored May 01, 2014
  
  11ef1e01
- Merge pull request #426 from peastman/vsite · 509b9b8e
  peastman authored May 01, 2014
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Additional changes to support LocalCoordinatesSite
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  509b9b8e
30 Apr, 2014 1 commit
- Additional changes to support LocalCoordinatesSite · 2a6d81e4
  peastman authored Apr 30, 2014
  
  2a6d81e4
28 Apr, 2014 7 commits
- Merge pull request #424 from smikes/vs2013-compile-errors · 62969a3f
  peastman authored Apr 28, 2014
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VS2013 compile errors
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  62969a3f
- change back to #ifdef · 8e3c539a
  smikes authored Apr 28, 2014
  
  8e3c539a
- remove redundant setting of #defines · 190e7031
  smikes authored Apr 27, 2014
  
  190e7031
- Merge branch 'vs2013-compile-errors' of https://github.com/smikes/openmm into vs2013-compile-errors · 5d659b73
  smikes authored Apr 27, 2014
  
  5d659b73
- Revert "serialization #defines not visible to VS2013; add manually" · 12716b74
  smikes authored Apr 27, 2014
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This reverts commit fa806957.
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  12716b74
- Revert "Revert "Remove forced #defines"" · 3731ffa7
  smikes authored Apr 27, 2014
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This reverts commit a3998cae.
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  3731ffa7
- Revert "Remove forced #defines" · a3998cae
  smikes authored Apr 27, 2014
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This reverts commit 5dfab798.
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  a3998cae
27 Apr, 2014 7 commits
- Force necessary settings for serialization sources; fixes compile prob on W7/MSVC12 · 1fcd1484
  Sam Mikes authored Apr 27, 2014
  
  1fcd1484
- Remove forced #defines · 5dfab798
  Sam Mikes authored Apr 27, 2014
  
  5dfab798
- serialization #defines not visible to VS2013; add manually · fa806957
  Sam Mikes authored Apr 27, 2014
  
  fa806957
- MSVC 2013 defines conformant round(), workaround not needed · aa6f6bd7
  Sam Mikes authored Apr 27, 2014
  
  aa6f6bd7
- Can't send bare stringstream to iostream; use .str() · 78271a67
  Sam Mikes authored Apr 27, 2014
  
  78271a67
- Guard against multiple definition of M_PI · be0205e3
  Sam Mikes authored Apr 27, 2014
  
  be0205e3
- VS2013 requires <algorithm> for std::min, std::max · 169083af
  Sam Mikes authored Apr 27, 2014
  
  169083af
25 Apr, 2014 1 commit
- Merge pull request #420 from kyleabeauchamp/docfix · 25ea315c
  peastman authored Apr 24, 2014
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Fixing some sphinx doc typos
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  25ea315c
24 Apr, 2014 7 commits
- Merge pull request #423 from peastman/vsite · ed03c83f
  peastman authored Apr 24, 2014
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Created a new type of virtual site
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  ed03c83f
- Added documentation for LocalCoordinatesSite · f1d8c869
  peastman authored Apr 24, 2014
  
  f1d8c869
- Created Python API for LocalCoordinatesSite · 5061a032
  peastman authored Apr 24, 2014
  
  5061a032
- Created CUDA and OpenCL implementations of LocalCoordinatesSite · c88213f8
  peastman authored Apr 24, 2014
  
  c88213f8
- More fixes to file paths · 8df1e310
  Kyle Beauchamp authored Apr 24, 2014
  
  8df1e310
- Another typo · 9ab6603b
  Kyle Beauchamp authored Apr 24, 2014
  
  9ab6603b
- First typo fixed · 4646cf3b
  Kyle Beauchamp authored Apr 23, 2014
  
  4646cf3b
23 Apr, 2014 1 commit
- Created LocalCoordinatesSite, including reference implementation · 4be5daf1
  peastman authored Apr 23, 2014
  
  4be5daf1
21 Apr, 2014 3 commits
- Merge pull request #406 from swails/master · dab7a82c
  peastman authored Apr 21, 2014
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Add support for native CHARMM files
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  dab7a82c
- Merge pull request #384 from rmcgibbo/magic-bytes · 5485a4e3
  peastman authored Apr 21, 2014
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Magic bytes at the beginning of the checkpoint
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  5485a4e3
- Fix the mbondi radii specification (for the HCT GB model in CHARMM files). · 66bcd1e0
  Jason Swails authored Apr 21, 2014
  
  66bcd1e0
20 Apr, 2014 7 commits
- magic bytes · e78c723b
  Robert McGibbon authored Apr 20, 2014
  
  e78c723b
- Merge branch 'magic-bytes' of github.com:rmcgibbo/openmm into magic-bytes · 0ab3aa3a
  Robert McGibbon authored Apr 20, 2014
  
  0ab3aa3a
- Correct stream file reading. · 8dfd8921
  Jason Swails authored Apr 20, 2014
  
  8dfd8921
- When looking at the file names of CHARMM parameter/topology files, only look at · ec12f1df
  Jason Swails authored Apr 20, 2014
```
the file name (not the path) for "top" and "par" to determine file type.  Often
enough, these files are stored in a "toppar" directory, so all of them will be
interpreted as RTF files.
```
  ec12f1df
- Give users an easy way to clear the CMAP terms if they don't want to include any · 1dbc9a65
  Jason Swails authored Apr 19, 2014
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correction maps in their calculations.
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  1dbc9a65
- Update examples in the docstrings. · d1cf2346
  Jason Swails authored Apr 19, 2014
  
  d1cf2346
- Coordinates and velocities have to be natom-length iterators of Vec3's · 418987b4
  Jason Swails authored Apr 19, 2014
  
  418987b4
19 Apr, 2014 1 commit
- Add CHARMM coordinate file parsers (originally written by Jason Deckman and · 539c1f1d
  Jason Swails authored Apr 19, 2014
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patched up by me).
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  539c1f1d