Commits · 2b26d84415b3ef3cce03f72af964117672826b32 · tsoc / openmm

27 Jan, 2016 2 commits
- Get rid of the fromXmlFiles constructor, but leave support for XML files there. · 2b26d844
  Jason Swails authored Jan 27, 2016
  
  2b26d844
- Add a test for creating a Simulation from XML files. · bf141989
  Jason Swails authored Jan 27, 2016
  
  bf141989
21 Jan, 2016 3 commits
- Fix more typos in test. · 1b28e6c5
  jchodera authored Jan 21, 2016
  
  1b28e6c5
- Fix typo in test. · ae0ad5c9
  jchodera authored Jan 21, 2016
  
  ae0ad5c9
- Add a method for retrieving list of matching templates to ForceField. · 15d1b5fc
  jchodera authored Jan 21, 2016
  
  15d1b5fc
20 Jan, 2016 8 commits
- fix indent · 4e742ade
  Rafal P. Wiewiora authored Jan 20, 2016
  
  4e742ade
- Fix docstrings, docs, and method names. · a4481f54
  John Chodera (MSKCC) authored Jan 20, 2016
  
  a4481f54
- tests · bd6c5aa9
  Rafal P. Wiewiora authored Jan 20, 2016
  
  bd6c5aa9
- Trivial change to re-trigger travis. · a04f3714
  John Chodera (MSKCC) authored Jan 20, 2016
  
  a04f3714
- Fix test · 7aacdeb1
  John Chodera (MSKCC) authored Jan 20, 2016
  
  7aacdeb1
- Add test for parameterizing system using templates built with the help of... · 06b61c6e
  John Chodera (MSKCC) authored Jan 20, 2016
```
Add test for parameterizing system using templates built with the help of getUniqueUnmatchedResidues()
```
  06b61c6e
- Fix import · 4f86aac9
  John Chodera (MSKCC) authored Jan 19, 2016
  
  4f86aac9
- Fix omitted template accumulation. · ce70fa17
  John Chodera (MSKCC) authored Jan 19, 2016
  
  ce70fa17
19 Jan, 2016 7 commits
- Also return residue templates; add docs. · 818db2b2
  jchodera authored Jan 19, 2016
  
  818db2b2
- Fix test · 88d7ee6a
  jchodera authored Jan 19, 2016
  
  88d7ee6a
- Fixed tests · 4b2ef27c
  jchodera authored Jan 19, 2016
  
  4b2ef27c
- Minor fix for tests. · f1ec09fe
  John Chodera (MSKCC) authored Jan 19, 2016
  
  f1ec09fe
- Minor fix for tests. · eb8d56e0
  John Chodera (MSKCC) authored Jan 19, 2016
  
  eb8d56e0
- Suppress PDB warnings about duplicate atom names. · 4f352019
  John Chodera (MSKCC) authored Jan 19, 2016
  
  4f352019
- Add methods to get unmatched residues without forcefield templates. · a773f1c7
  John Chodera (MSKCC) authored Jan 19, 2016
  
  a773f1c7
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