Commits · 73f7c14e09da8b8933d881102e59abcdc4016f5e · tsoc / openmm

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28 Jun, 2013 1 commit
- Disable reaction field when using implicit solvent (see bug 1881) · b63835e4
  peastman authored Jun 28, 2013
  
  b63835e4
13 Jun, 2013 2 commits
- Fixed bugs in addExtraParticles() · 84acc13d
  peastman authored Jun 13, 2013
  
  84acc13d
- Python wrapper for getVirtualSite() returns the correct subclass · ca74ebb8
  peastman authored Jun 13, 2013
  
  ca74ebb8
12 Jun, 2013 2 commits
- change error · b4c52477
  Robert McGibbon authored Jun 12, 2013
  
  b4c52477
- fix negative sign issue, and gracefully degrade precision by lopping off decimal places · 58786bc5
  Robert McGibbon authored Jun 12, 2013
  
  58786bc5
11 Jun, 2013 1 commit
- Avoid writing malformed output when the positions are too large. · 3261df63
  Robert McGibbon authored Jun 11, 2013
  
  3261df63
04 Jun, 2013 1 commit
- Fixed a bug caused by conflicting definitions of sum() · 7ae8e13a
  peastman authored Jun 04, 2013
  
  7ae8e13a
01 Jun, 2013 1 commit
- Created Python API for ring polymer contraction · ffdce362
  peastman authored May 31, 2013
  
  ffdce362
24 May, 2013 1 commit
- Added DrudeSCFIntegrator to the Python wrappers · f8f80693
  peastman authored May 24, 2013
  
  f8f80693
21 May, 2013 1 commit
- ForceField supports DrudeForce · c5ad2202
  peastman authored May 21, 2013
  
  c5ad2202
20 May, 2013 1 commit
- Implemented Modeller.addExtraParticles(). Also some cleanup in ForceField. · 6f98dd5f
  peastman authored May 20, 2013
  
  6f98dd5f
17 May, 2013 1 commit
- Created Python wrapper for Drude plugin · a9f16906
  Peter Eastman authored May 17, 2013
  
  a9f16906
09 May, 2013 1 commit
- Fixed typo in method name · ae847dd7
  Peter Eastman authored May 09, 2013
  
  ae847dd7
08 May, 2013 1 commit
- Removed lots of units code from AMBER file loader, which made it unnecessarily slow · 70ff98db
  Peter Eastman authored May 08, 2013
  
  70ff98db
03 May, 2013 1 commit
- Specified units for some new methods · c4d89122
  Peter Eastman authored May 03, 2013
  
  c4d89122
01 May, 2013 1 commit
- Fixed vdw parameters for TIP4P-Ew · 33589ed3
  Peter Eastman authored May 01, 2013
  
  33589ed3
29 Apr, 2013 1 commit
- Ensure Python interpreter lock gets reacquired when an exception is thrown. · d96606e2
  Peter Eastman authored Apr 29, 2013
  
  d96606e2
24 Apr, 2013 3 commits
- Improved documentation for loadBondDefinitions() · b2ac07ad
  Peter Eastman authored Apr 24, 2013
  
  b2ac07ad
- Allow GBSA definitions to be split between multiple files · 77e2ddf4
  Peter Eastman authored Apr 24, 2013
  
  77e2ddf4
- Changes to read more PDB files with nucleic acids correctly · aa4dad89
  Peter Eastman authored Apr 24, 2013
  
  aa4dad89
22 Apr, 2013 1 commit
- Fixed bugs in serializing State from Python · 0665e20b
  Peter Eastman authored Apr 22, 2013
  
  0665e20b
17 Apr, 2013 2 commits
- Bug fixes · e4b38cce
  Peter Eastman authored Apr 17, 2013
  
  e4b38cce
- Context.setState() works in Python · efa09228
  Peter Eastman authored Apr 17, 2013
  
  efa09228
16 Apr, 2013 3 commits
- Fixed bugs in reading Gromacs files · c4e9dcd2
  Peter Eastman authored Apr 16, 2013
  
  c4e9dcd2
- Updated version number to 5.1. · 456b8a05
  Peter Eastman authored Apr 16, 2013
  
  456b8a05
- Fixed bug that caused some TOP files to fail · 681f601b
  Peter Eastman authored Apr 16, 2013
  
  681f601b
10 Apr, 2013 1 commit
- Added some PDB residue and atom synonyms used by Tinker · 63955548
  Peter Eastman authored Apr 10, 2013
  
  63955548
08 Apr, 2013 1 commit
- Added getPeriodicBoxVolume() to State · 9b083022
  Peter Eastman authored Apr 08, 2013
  
  9b083022
03 Apr, 2013 7 commits
- Bug fix · fea6769a
  Peter Eastman authored Apr 03, 2013
  
  fea6769a
- Replaced hydrogenDefinitions argument with a loadHydrogenDefinitions() method · c4e08591
  Peter Eastman authored Apr 03, 2013
  
  c4e08591
- Added Topology.loadBondDefinitions() · a700032d
  Peter Eastman authored Apr 03, 2013
  
  a700032d
- Modeller.addHydrogens() allows the user to provide an XML file with additional residue definitions · cd68d924
  Peter Eastman authored Apr 03, 2013
  
  cd68d924
- Modeller.addHydrogens() returns a list of what variants were used · 47b2ac75
  Peter Eastman authored Apr 03, 2013
  
  47b2ac75
- Improved "no template found" error message to suggest possible causes. · a29ebb6f
  Peter Eastman authored Apr 03, 2013
  
  a29ebb6f
- Robert's refactoring of StateDataReporter to let subclasses add new reported values · 886533b9
  Peter Eastman authored Apr 03, 2013
  
  886533b9
02 Apr, 2013 1 commit
- GromacsTopFile supports all terms needed for CHARMM force field · 8e995a20
  Peter Eastman authored Apr 02, 2013
  
  8e995a20
29 Mar, 2013 1 commit
- GromacsTopFile processes [pairs] lines correctly · fb13fc68
  Peter Eastman authored Mar 29, 2013
  
  fb13fc68
27 Mar, 2013 1 commit
- Fixed bug reading PDB files with multiple locations for some atoms · 00e0bb96
  Peter Eastman authored Mar 27, 2013
  
  00e0bb96
25 Mar, 2013 1 commit

Cleaned up Python API for XmlSerializer. Also ensure that deserialized... · 4f911c7a

Peter Eastman authored Mar 25, 2013

Cleaned up Python API for XmlSerializer.  Also ensure that deserialized objects are returned as the correct class (see bug 1827)

4f911c7a

19 Mar, 2013 1 commit
- Throw exception if an atom type is defined twice · bc90b216
  Peter Eastman authored Mar 19, 2013
  
  bc90b216