Commits · ae0ad5c9832b9cd4ed579a2db38ff9e9cb2fccef · tsoc / openmm · GitLab

21 Jan, 2016 2 commits
- 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
01 Jan, 2016 1 commit
- Add tests for registering forcefield residue template generators. · 594196d4
  John Chodera (MSKCC) authored Jan 01, 2016
  
  594196d4
09 Oct, 2015 1 commit
- Per-atom parameters can be taken from residue templates · 65a581bf
  peastman authored Oct 09, 2015
  
  65a581bf
20 Feb, 2015 1 commit
- Fixed an incorrect unit conversion when constraining angles with AMOEBA · 89ab01de
  peastman authored Feb 20, 2015
  
  89ab01de
07 Feb, 2015 1 commit
- Adding triclinic box support to Python layer · 4e62a24f
  Peter Eastman authored Feb 06, 2015
  
  4e62a24f
02 Jul, 2014 4 commits
- Improved API for modifying ForceField · 9bce462d
  peastman authored Jul 02, 2014
  
  9bce462d
- Began creating API for programmatically building and editing ForceFields · e0cf53ba
  peastman authored Jul 02, 2014
  
  e0cf53ba
- Made test case more tolerant of numerical differences between platforms · 8d4b23da
  peastman authored Jul 02, 2014
  
  8d4b23da
- Added a test case to make sure future changes to ForceField do not change forces · 1c604fe4
  peastman authored Jul 02, 2014
  
  1c604fe4
24 Jun, 2014 1 commit
- Changed cutoff test for AmoebaVdwForce/AmoebaMultipoleForce. · 84afd74a
  John Chodera (MSKCC) authored Jun 23, 2014
  
  84afd74a
04 May, 2014 2 commits
- Fixes to tests. · bc240d4a
  John Chodera (MSKCC) authored May 04, 2014
  
  bc240d4a
- Added AMOEBA test system and tests for ForceField fin setting up AMOEBA system. · 4e4db1f1
  John Chodera (MSKCC) authored May 04, 2014
  
  4e4db1f1
13 Sep, 2013 1 commit
- Added option to increase hydrogen mass · 933f2688
  peastman authored Sep 13, 2013
  
  933f2688
01 Aug, 2013 1 commit
- Moved Python app layer tests into the main source tree · d1d74008
  peastman authored Aug 01, 2013
  
  d1d74008