Commits · d7e7c69e141cf33465404dc552a5dc102fa25eec · tsoc / openmm

"...tests/TestSerializeAmoebaGeneralizedKirkwoodForce.cpp" did not exist on "85da5e0f9018719e95350c76b483a2160c84d9d3"

05 May, 2017 1 commit
- Make the nonpolar part of GBSA available via an input parameter to · d7e7c69e
  Jason Swails authored May 04, 2017
```
createSystem for both Amber and CHARMM files.
```
  d7e7c69e
27 Feb, 2017 1 commit
- Fixed error adding triclinic solvent boxes · f965d27f
  peastman authored Feb 27, 2017
  
  f965d27f
22 Feb, 2017 1 commit
- Improved performance of Python State objects · 7c0bee4f
  peastman authored Feb 22, 2017
  
  7c0bee4f
01 Feb, 2017 1 commit
- Fix substeps division in MTSIntegrator · 5ce0bd2f
  Kyle Beauchamp authored Jan 31, 2017
  
  5ce0bd2f
26 Jan, 2017 1 commit
- More updates to dispersion PME · c9fcabb5
  Peter Eastman authored Jan 26, 2017
  
  c9fcabb5
13 Jan, 2017 1 commit
- Fix handling of scientific notation in GROMACS top file for torsion field 7 · 89a564ff
  davidlmobley authored Jan 13, 2017
  
  89a564ff
09 Jan, 2017 1 commit
- Avoid adding hydrogens at same location · 9b45e32e
  peastman authored Jan 09, 2017
  
  9b45e32e
05 Jan, 2017 1 commit
- Fixed deprecation warnings in Python API docs · 8eedf2be
  peastman authored Jan 05, 2017
  
  8eedf2be
04 Jan, 2017 1 commit
- Support copy() and deepcopy() for TabulatedFunctions · 7c86e874
  peastman authored Jan 04, 2017
  
  7c86e874
24 Dec, 2016 2 commits
- Revert two files that were accidentally caught in PR. · c21e213c
  jchodera authored Dec 24, 2016
  
  c21e213c
- Update osx build script to return to initial directory after build · 4b2c3ed6
  jchodera authored Dec 24, 2016
  
  4b2c3ed6
02 Dec, 2016 2 commits
- CheckpointReporter does a safe save · c232858c
  peastman authored Dec 02, 2016
  
  c232858c
- CheckpointReporter does not create output file until first report · ea9714c1
  peastman authored Dec 02, 2016
  
  ea9714c1
23 Nov, 2016 1 commit
- Minor change to avoid breaking PDBFixer · 32b55687
  peastman authored Nov 23, 2016
  
  32b55687
11 Nov, 2016 4 commits
- More singletons · 42686c7a
  Jason Swails authored Nov 11, 2016
  
  42686c7a
- Fix typo. · 8f8dbd12
  Jason Swails authored Nov 11, 2016
  
  8f8dbd12
- - Add a class to make what are intended to be Singletons really Singletons · 829792ef
  Jason Swails authored Nov 10, 2016
```
- Make Python 2.7 a minimum requirement per pandegroup/openmm#1656
- Make the bond classes as well as other forcefield.py singletons inherit from
  Singleton to make them pickleable
- Make class Bond inherit from namedtuple instead of tuple
```
  829792ef
- Add a test to make sure that the bond types are really singletons. · 311a2cff
  Jason Swails authored Nov 10, 2016
  
  311a2cff
10 Nov, 2016 1 commit
- Created Bond class that can store bond type and order · 7c7b945e
  peastman authored Nov 10, 2016
  
  7c7b945e
09 Nov, 2016 3 commits
- Fixed failing test case · f3ce6720
  peastman authored Nov 09, 2016
  
  f3ce6720
- Added ignoreExternalBonds option to createSystem() · ff55a3a0
  peastman authored Nov 09, 2016
  
  ff55a3a0
- Fixed error writing a DCD file for a very long trajectory · 61293829
  peastman authored Nov 09, 2016
  
  61293829
02 Nov, 2016 1 commit

Robert T. McGibbon authored Nov 01, 2016

Change bohr unit to value from CODATA (http://physics.nist.gov/cgi-bin/cuu/Value?bohrrada0)

04e61cd9

01 Nov, 2016 1 commit
- Add Bohrs to units · 32813478
  Robert T. McGibbon authored Nov 01, 2016
  
  32813478
20 Oct, 2016 1 commit
- Fixed errors with multipoles set to ZOnly mode · f6d209af
  Peter Eastman authored Oct 20, 2016
  
  f6d209af
18 Oct, 2016 1 commit
- Change variable 'q' to 'charge' in custom gb models · d02f75ff
  John Chodera (MSKCC) authored Oct 18, 2016
  
  d02f75ff
15 Oct, 2016 2 commits
- Remove noop · 763cbaa1
  John Chodera (MSKCC) authored Oct 15, 2016
  
  763cbaa1
- Add tests of MTS integrator. · d8f96b30
  John Chodera (MSKCC) authored Oct 15, 2016
  
  d8f96b30
10 Oct, 2016 1 commit
- Python API for parameter derivatives · 2c467990
  Peter Eastman authored Oct 10, 2016
  
  2c467990
07 Oct, 2016 1 commit
- Fix precision issue in MTSIntegrator · 283b1acd
  John Chodera (MSKCC) authored Oct 06, 2016
  
  283b1acd
30 Sep, 2016 1 commit
- Bug fixes to building CustomHbondForce · 53b6ea1b
  peastman authored Sep 30, 2016
  
  53b6ea1b
22 Sep, 2016 1 commit
- ForceField supports CustomHbondForce · e17a4dd8
  peastman authored Sep 22, 2016
  
  e17a4dd8
08 Sep, 2016 2 commits
- only DESTDIR makes sense for --root · 0ae80fdc
  James W. Barnett authored Sep 08, 2016
  
  0ae80fdc
- support DESTDIR and CMAKE_INSTALL_PREFIX in PythonInstall · 90d90b2d
  James W. Barnett authored Sep 08, 2016
  
  90d90b2d
17 Aug, 2016 1 commit
- Optimization to ForceField · b8be9b8a
  peastman authored Aug 17, 2016
  
  b8be9b8a
10 Aug, 2016 1 commit
- Fixed bugs related to CustomGBForce · 77c00e41
  peastman authored Aug 10, 2016
  
  77c00e41
04 Aug, 2016 1 commit
- Bug fixes to reading Gromacs files · da8a47dd
  peastman authored Aug 04, 2016
  
  da8a47dd
12 Jul, 2016 2 commits
- Fixed nan with GBn and GBn2 · 162f5cc7
  Peter Eastman authored Jul 12, 2016
  
  162f5cc7
- Fixed errors with AMOEBA force field split between multiple XML files · b5752357
  peastman authored Jul 12, 2016
  
  b5752357
05 Jul, 2016 1 commit
- Eliminated warnings about unclosed files · 258ef062
  peastman authored Jul 05, 2016
  
  258ef062