Commits · de4042675db054825f94e23b9c9217d6ebd37bd2 · tsoc / openmm

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02 Feb, 2012 3 commits
- Replaced TIP4P with TIP4P-Ew · b593e034
  Peter Eastman authored Feb 02, 2012
  
  b593e034
- PdbFile and AmberInpcrdFile can return values as Numpy arrays · e2d8c16e
  Peter Eastman authored Feb 02, 2012
  
  e2d8c16e
- Created Modeller class. Two modeling methods are currently supported:... · deb55264
  Peter Eastman authored Feb 02, 2012
```
Created Modeller class.  Two modeling methods are currently supported: deleteWater() and convertWater()
```
  deb55264
01 Feb, 2012 1 commit
- Use PDB 3.0 nomenclature for the Topology created by AmberPrmtopFile · df60bf0d
  Peter Eastman authored Feb 01, 2012
  
  df60bf0d
26 Jan, 2012 1 commit
- ForceField support TIP4P and TIP5P · 2dd09317
  Peter Eastman authored Jan 26, 2012
  
  2dd09317
23 Jan, 2012 2 commits
- Define both __div__ and __truediv__ to work on all Python versions · bfc1b529
  Peter Eastman authored Jan 23, 2012
  
  bfc1b529
- Changes to support Python 3 · d648613b
  Peter Eastman authored Jan 23, 2012
  
  d648613b
09 Jan, 2012 1 commit
- Made it easier to stop a simulation by pressing control-c · 6c159d06
  Peter Eastman authored Jan 09, 2012
  
  6c159d06
04 Jan, 2012 1 commit
- File was not updated w/ r3053 · fbe20d20
  Mark Friedrichs authored Jan 04, 2012
  
  fbe20d20
03 Jan, 2012 1 commit
- Fixed bug in recognizing incomplete TER records in PDB files · 6c6161cb
  Peter Eastman authored Jan 03, 2012
  
  6c6161cb
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
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 1 commit
- 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
30 Sep, 2011 1 commit
- Implemented deepcopy for Vec3 · 8b1c12e7
  Peter Eastman authored Sep 30, 2011
  
  8b1c12e7
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
18 May, 2011 1 commit
- Fixed incorrect abbreviations for charge units · 5b1faed9
  Peter Eastman authored May 18, 2011
  
  5b1faed9
21 Mar, 2011 1 commit
- Python System objects can be pickled · 2b475dd3
  Peter Eastman authored Mar 21, 2011
  
  2b475dd3
12 Mar, 2011 1 commit
- Further optimizations to units code · 1db8640d
  Peter Eastman authored Mar 12, 2011
  
  1db8640d
09 Mar, 2011 1 commit
- Further optimizations to unit code · c3c84a28
  Peter Eastman authored Mar 09, 2011
  
  c3c84a28
08 Mar, 2011 1 commit
- Optimizations to unit conversion · 47ab0a62
  Peter Eastman authored Mar 08, 2011
  
  47ab0a62
03 Mar, 2011 3 commits
- Use Peter's modified quantity.py · 1ef16124
  Christopher Bruns authored Mar 03, 2011
```
Change doctests to reflect better preservation of tuples in collections of collections.
Note that outer container is still converted to list...
```
  1ef16124
- Cache some units results for better performance. · 09f5cb4c
  Christopher Bruns authored Mar 03, 2011
  
  09f5cb4c
- Add optimization to possibly speed up units code. · 5a6ece03
  Christopher Bruns authored Mar 03, 2011
  
  5a6ece03
01 Mar, 2011 1 commit
- Bug fix to python wrappers · f4c6e598
  Peter Eastman authored Mar 01, 2011
  
  f4c6e598
28 Feb, 2011 2 commits
- Renamed simtk.chem.openmm to simtk.openmm · e49bc83f
  Peter Eastman authored Feb 28, 2011
  
  e49bc83f
- Renamed simtk.chem.openmm to simtk.openmm · 076f8d7b
  Peter Eastman authored Feb 28, 2011
  
  076f8d7b
26 Feb, 2011 1 commit
- Cleaning up Python wrappers · dc4d96fa
  Peter Eastman authored Feb 26, 2011
  
  dc4d96fa