Commits · 4e742adeac041bd7da74487b3c5276cfbcf8d712 · tsoc / openmm

20 Jan, 2016 2 commits
- fix indent · 4e742ade
  Rafal P. Wiewiora authored Jan 20, 2016
  
  4e742ade
- tests · bd6c5aa9
  Rafal P. Wiewiora authored Jan 20, 2016
  
  bd6c5aa9
14 Jan, 2016 1 commit
- Improvements to addHydrogens() · 4e794b38
  Peter Eastman authored Jan 14, 2016
  
  4e794b38
09 Jan, 2016 2 commits
- rearrange TestPdbFile.py · 197eac74
  Rafal P. Wiewiora authored Jan 09, 2016
  
  197eac74
- tests · 58d0c548
  Rafal P. Wiewiora authored Jan 09, 2016
  
  58d0c548
02 Jan, 2016 12 commits
- Clean up comments in TestForceField.py. · 4620cd7c
  John Chodera (MSKCC) authored Jan 02, 2016
  
  4620cd7c
- Fix alanine-dipeptide-explicit.pdb · 6155bdad
  John Chodera (MSKCC) authored Jan 02, 2016
  
  6155bdad
- Working on fixing issues with TestModeller caused by change of alanine-dipeptide-explicit.pdb · 384b89e8
  John Chodera (MSKCC) authored Jan 02, 2016
  
  384b89e8
- Fix alanine dipeptide example by including CRYST record in explicit; add... · 1d75fbfc
  John Chodera (MSKCC) authored Jan 02, 2016
```
Fix alanine dipeptide example by including CRYST record in explicit; add .inpcrd files for explicit and implicit.
```
  1d75fbfc
- Fix issue with simple ffxml StringIO in TestForceField. · 8190f59a
  John Chodera (MSKCC) authored Jan 02, 2016
  
  8190f59a
- Add more informative error message when loading ffxml file fails. · 7b767ce4
  John Chodera (MSKCC) authored Jan 02, 2016
  
  7b767ce4
- Fixed simple ffxml file in TestForceField. · 3244fecf
  John Chodera (MSKCC) authored Jan 02, 2016
  
  3244fecf
- Modify TestForceField to use atom types instead of classes. · ab60c418
  John Chodera (MSKCC) authored Jan 01, 2016
  
  ab60c418
- Bugfixes in TestForceField · 519d9deb
  John Chodera (MSKCC) authored Jan 01, 2016
  
  519d9deb
- Bugfix in TestForceField tests of registerTemplateGenerator() · c2dd9975
  John Chodera (MSKCC) authored Jan 01, 2016
  
  c2dd9975
- Fix broken TestTopology test. · c147e062
  John Chodera (MSKCC) authored Jan 01, 2016
  
  c147e062
- Fix uuid issue with TestForceField. · 1c603b1a
  John Chodera (MSKCC) authored Jan 01, 2016
  
  1c603b1a
01 Jan, 2016 3 commits
- Bugfix in TestTopology · 28be5895
  John Chodera (MSKCC) authored Jan 01, 2016
  
  28be5895
- Add tests for registering forcefield residue template generators. · 594196d4
  John Chodera (MSKCC) authored Jan 01, 2016
  
  594196d4
- Add methods to retrieve all bonds, internal bonds, and external bonds to Topology.Residue · 24d1a213
  John Chodera (MSKCC) authored Jan 01, 2016
  
  24d1a213
12 Dec, 2015 1 commit
- Add OpenCL to Appveyor and fix nosetests · a802dfc2
  Robert T. McGibbon authored Dec 10, 2015
  
  a802dfc2
20 Nov, 2015 1 commit
- Fix unit handling in switchDistance and add tests. · 9e934f69
  Jason Swails authored Nov 20, 2015
  
  9e934f69
07 Nov, 2015 1 commit
- Added missing support for LocalCoordinatesSite · 3e4f3866
  Peter Eastman authored Nov 06, 2015
  
  3e4f3866
06 Nov, 2015 1 commit
- Bug fix · eb1c5858
  Peter Eastman authored Nov 06, 2015
  
  eb1c5858
03 Nov, 2015 2 commits
- addExtraParticles() can use bonds to select positions · bc41b7a0
  Peter Eastman authored Nov 03, 2015
  
  bc41b7a0
- Added neutralize option to addSolvent() · 85b0ef02
  Peter Eastman authored Nov 02, 2015
  
  85b0ef02
30 Oct, 2015 1 commit
- Fix force group 31 · 6a50de8a
  Robert McGibbon authored Oct 29, 2015
  
  6a50de8a
27 Oct, 2015 1 commit
- Clean up some of the swig typemaps · 87ce9ccd
  Robert McGibbon authored Oct 27, 2015
  
  87ce9ccd
26 Oct, 2015 8 commits
- Modify Context.getState to accept a set of indices in addition to a bitmask · ecc7e011
  Robert McGibbon authored Oct 20, 2015
  
  ecc7e011
- Rework and streamline deepcopy and pickle tests · 7a22ce95
  John Chodera (MSKCC) authored Oct 26, 2015
  
  7a22ce95
- Compare contents of deepcopy Force objects in Python tests. · 2b66a71b
  John Chodera (MSKCC) authored Oct 26, 2015
  
  2b66a71b
- Fix Topology Python test. · eb2f347a
  John Chodera (MSKCC) authored Oct 26, 2015
  
  eb2f347a
- Update deepcopy test · c82f3c18
  John Chodera (MSKCC) authored Oct 26, 2015
  
  c82f3c18
- Fix typo in Python test · 1289d16d
  John Chodera (MSKCC) authored Oct 26, 2015
  
  1289d16d
- Add Python test to catch force deepcopy bug · 9639837c
  John Chodera (MSKCC) authored Oct 26, 2015
  
  9639837c
- Added Python test for Topology getters. · e5762fb2
  John Chodera (MSKCC) authored Oct 26, 2015
  
  e5762fb2
09 Oct, 2015 2 commits
- Per-atom parameters can be taken from residue templates · 65a581bf
  peastman authored Oct 09, 2015
  
  65a581bf
- Add code supporting input with and without units for CharmmPsfFile. · 6b2aa2cc
  Jason Swails authored Oct 09, 2015
```
Add relevant tests (that used to fail). This also fixes a subtle bug where
switching functions were not applied when NBFIXes were specified.
```
  6b2aa2cc
07 Oct, 2015 2 commits
- Test case for charmm permissive read · eb77eb64
  M J Harvey authored Oct 07, 2015
  
  eb77eb64
- Add par_all22_prot.inp for testing permissive charmm param reader · b9457033
  M J Harvey authored Oct 07, 2015
  
  b9457033