Commits · ff55a3a0866dc095ec97029f58acf70b140ba6b2 · tsoc / openmm

09 Nov, 2016 1 commit
- Added ignoreExternalBonds option to createSystem() · ff55a3a0
  peastman authored Nov 09, 2016
  
  ff55a3a0
22 Jun, 2016 1 commit
- Bug fixes and cleanup to LennardJonesGenerator · 861387aa
  peastman authored Jun 22, 2016
  
  861387aa
31 May, 2016 1 commit
- using sigma instead of rmin · 03e33772
  ChayaSt authored May 31, 2016
  
  03e33772
07 Apr, 2016 1 commit
- Implemented matching of residues to multi-residue patches · 6ce43393
  peastman authored Apr 07, 2016
  
  6ce43393
11 Mar, 2016 1 commit
- added test for scaled 1-4 LJ · 8c85cdce
  ChayaSt authored Mar 11, 2016
  
  8c85cdce
10 Mar, 2016 1 commit
- check charges in test · 0c68e831
  Rafal P. Wiewiora authored Mar 09, 2016
  
  0c68e831
09 Mar, 2016 4 commits
- add check for type name in overload · 4aa8df6d
  Rafal P. Wiewiora authored Mar 09, 2016
  
  4aa8df6d
- add tests · 476e820b
  Rafal P. Wiewiora authored Mar 09, 2016
  
  476e820b
- changed AtomTypePair to NBFixPair · 6b7ef87f
  ChayaSt authored Mar 08, 2016
  
  6b7ef87f
- added test for L-J generator · 6786edce
  ChayaSt authored Mar 08, 2016
  
  6786edce
24 Feb, 2016 1 commit
- expand on the test · 4ff554c4
  Rafal P. Wiewiora authored Feb 23, 2016
  
  4ff554c4
23 Feb, 2016 1 commit
- add new test, move two newest into right class · 91d26a7f
  Rafal P. Wiewiora authored Feb 23, 2016
  
  91d26a7f
19 Feb, 2016 1 commit
- added a test for nbfix generator · 79e76a4e
  ChayaSt authored Feb 19, 2016
  
  79e76a4e
27 Jan, 2016 2 commits
- Apparently the difference DOES matter... :( · bb92e3c0
  Jason Swails authored Jan 27, 2016
  
  bb92e3c0
- Add a test for combining FF XML files with close, but not exactly equal scaling · 180ce26a
  Jason Swails authored Jan 27, 2016
```
factors.
```
  180ce26a
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 6 commits
- Also return residue templates; add docs. · 818db2b2
  jchodera authored Jan 19, 2016
  
  818db2b2
- Fix test · 88d7ee6a
  jchodera authored Jan 19, 2016
  
  88d7ee6a
- 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
02 Jan, 2016 8 commits
- Clean up comments in TestForceField.py. · 4620cd7c
  John Chodera (MSKCC) authored Jan 02, 2016
  
  4620cd7c
- 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 uuid issue with TestForceField. · 1c603b1a
  John Chodera (MSKCC) authored Jan 01, 2016
  
  1c603b1a