Commits · d648613ba6b9fa434e4524a0bbb75c3201d27cae · tsoc / openmm

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23 Jan, 2012 1 commit
- Changes to support Python 3 · d648613b
  Peter Eastman authored Jan 23, 2012
  
  d648613b
20 Jan, 2012 1 commit
- Added missing units descriptions for virtual sites · f728d2f6
  Peter Eastman authored Jan 20, 2012
  
  f728d2f6
11 Jan, 2012 1 commit
- Fixed bug creating Python wrappers when the source code is inside a directory called "src" · b791d979
  Peter Eastman authored Jan 11, 2012
  
  b791d979
09 Jan, 2012 2 commits
- Made it easier to stop a simulation by pressing control-c · 6c159d06
  Peter Eastman authored Jan 09, 2012
  
  6c159d06
- Fixed bug in Python wrapper generation · 01726081
  Peter Eastman authored Jan 09, 2012
  
  01726081
04 Jan, 2012 2 commits
- File was not updated w/ r3053 · fbe20d20
  Mark Friedrichs authored Jan 04, 2012
  
  fbe20d20
- Python API generator no longer requires xpath library · 133b80e1
  Peter Eastman authored Jan 04, 2012
  
  133b80e1
03 Jan, 2012 1 commit
- Fixed bug in recognizing incomplete TER records in PDB files · 6c6161cb
  Peter Eastman authored Jan 03, 2012
  
  6c6161cb
17 Dec, 2011 1 commit
- Fixed Python API builder to handle CustomIntegrator · 4ca69ecc
  Peter Eastman authored Dec 17, 2011
  
  4ca69ecc
28 Nov, 2011 1 commit
- When creating a System, add a CMMotionRemover by default · 9a1b72ff
  Peter Eastman authored Nov 28, 2011
  
  9a1b72ff
24 Nov, 2011 1 commit
- Labute GB/VI parameters · da5196d7
  Mark Friedrichs authored Nov 24, 2011
  
  da5196d7
18 Nov, 2011 1 commit
- Updated version number to 4.0 in two files · d5a7dd89
  Peter Eastman authored Nov 18, 2011
  
  d5a7dd89
16 Nov, 2011 4 commits
- Fixed bug in handling wildcards with multiple XML files · 3d670d63
  Peter Eastman authored Nov 16, 2011
  
  3d670d63
- Remove print statement · 60aa3862
  Mark Friedrichs authored Nov 16, 2011
  
  60aa3862
- Remove print statement · 079951ad
  Mark Friedrichs authored Nov 16, 2011
  
  079951ad
- Modify assignment of multipole axis atoms to match Tinker for ambiguous cases · 68318b9b
  Mark Friedrichs authored Nov 16, 2011
```
Use GK overlap factors for Grycuk algorithm (was OBC)
```
  68318b9b
15 Nov, 2011 2 commits
- Fixed error when retrieving a numpy array twice · efc8cdba
  Peter Eastman authored Nov 15, 2011
  
  efc8cdba
- Name for Coulomb unit was defined incorrectly · f6c08a06
  Peter Eastman authored Nov 15, 2011
  
  f6c08a06
11 Nov, 2011 4 commits
- Bug fix to the previous commit · 7b5344db
  Peter Eastman authored Nov 11, 2011
  
  7b5344db
- Corrected units · fd233276
  Mark Friedrichs authored Nov 11, 2011
  
  fd233276
- Added missing OBC parameters · 0594d303
  Peter Eastman authored Nov 11, 2011
  
  0594d303
- Bug fix · 3685f2f3
  Peter Eastman authored Nov 11, 2011
  
  3685f2f3
08 Nov, 2011 4 commits
- Cleanup · a955feb1
  Mark Friedrichs authored Nov 08, 2011
  
  a955feb1
- Added data files that missed getting checked in · af5c8bb4
  Peter Eastman authored Nov 08, 2011
  
  af5c8bb4
- Cleanup of code formatting · c6e315a6
  Peter Eastman authored Nov 08, 2011
  
  c6e315a6
- Merged a change that Mark checked into the pyopenmm repository after the app had already been moved · 1d2c0a03
  Peter Eastman authored Nov 08, 2011
  
  1d2c0a03
07 Nov, 2011 1 commit
- Moved OpenMM app into the main OpenMM project · ccc0ba85
  Peter Eastman authored Nov 07, 2011
  
  ccc0ba85
24 Oct, 2011 1 commit
- Mods for additions/deletions to free energy plugin interface · 5baba853
  Mark Friedrichs authored Oct 24, 2011
  
  5baba853
30 Sep, 2011 1 commit
- Implemented deepcopy for Vec3 · 8b1c12e7
  Peter Eastman authored Sep 30, 2011
  
  8b1c12e7
25 Aug, 2011 1 commit
- getState() in the Python API always computed energy, even if the user didn't ask for it. · f6aef43a
  Peter Eastman authored Aug 25, 2011
  
  f6aef43a
19 Aug, 2011 1 commit
- Python wrapper now has a proper Vec3 class that supports math operators · 5f4ed12e
  Peter Eastman authored Aug 19, 2011
  
  5f4ed12e
05 Aug, 2011 1 commit
- Fixed a bug with retrieval of periodic box vectors from State objects in Python wrappers. · 39cba8fb
  John Chodera authored Aug 05, 2011
  
  39cba8fb
06 Jul, 2011 2 commits
- Mods for return of max Born radius · 3e7433c7
  Mark Friedrichs authored Jul 06, 2011
  
  3e7433c7
- Mods for GBVIForce interface methods to switching function for Born radii calculation · c73587b9
  Mark Friedrichs authored Jul 06, 2011
  
  c73587b9
17 Jun, 2011 2 commits
- Added the enforcePeriodicBox flag to the C and Fortran wrappers · 2b1b486c
  Peter Eastman authored Jun 17, 2011
  
  2b1b486c
- Added the enforcePeriodicBox flag to the Python wrapper · 9f700f0d
  Peter Eastman authored Jun 17, 2011
  
  9f700f0d
25 May, 2011 1 commit
- Store references to the System and Integrator inside the Context so they don't... · 2061fbbd
  Peter Eastman authored May 25, 2011
```
Store references to the System and Integrator inside the Context so they don't get garbage collected
```
  2061fbbd
24 May, 2011 1 commit
- Removed inappropriate -m32 compilation flag · 3f47b961
  Peter Eastman authored May 24, 2011
  
  3f47b961
20 May, 2011 1 commit
- Bug fix: State.getParameters() always returned None · 33372529
  Peter Eastman authored May 20, 2011
  
  33372529
18 May, 2011 1 commit
- Fixed incorrect abbreviations for charge units · 5b1faed9
  Peter Eastman authored May 18, 2011
  
  5b1faed9