Commits · d88ddb3b7ac4bda2d636daaee4b0572bae9f6b25 · tsoc / openmm

28 Oct, 2019 1 commit
- Allow multiple matching templates if they assign identical parameters · d88ddb3b
  peastman authored Oct 28, 2019
  
  d88ddb3b
08 Aug, 2019 1 commit
- Changed forcefield to not use dispersion corrections for CHARMM · b0dacea0
  Andreas Krämer authored Aug 08, 2019
  
  b0dacea0
06 Apr, 2018 1 commit
- CHARMM36 supports disulfide bonds · 80d6bd3b
  peastman authored Apr 06, 2018
  
  80d6bd3b
21 Feb, 2018 1 commit
- Added switchDistance option to ForceField.createSystem() · fea6d6f6
  peastman authored Feb 20, 2018
  
  fea6d6f6
07 Oct, 2017 1 commit
- Fixed bug in LennardJonesGenerator · 9f25f4fa
  peastman authored Oct 06, 2017
  
  9f25f4fa
25 May, 2017 1 commit
- Tweak test · 3ebef4c6
  Jason Swails authored May 24, 2017
  
  3ebef4c6
24 May, 2017 2 commits
- Fix test · f3be4bbc
  Jason Swails authored May 24, 2017
  
  f3be4bbc
- Add a test for flexibleConstraints. · 12b839b2
  Jason Swails authored May 23, 2017
  
  12b839b2
20 Apr, 2017 3 commits
- move PDB to systems · 4f11c10f
  Rafal P. Wiewiora authored Apr 20, 2017
  
  4f11c10f
- fix spaces · c29de611
  Rafal P. Wiewiora authored Apr 20, 2017
  
  c29de611
- resolve conflict · 656d0e3b
  Rafal P. Wiewiora authored Apr 20, 2017
  
  656d0e3b
14 Apr, 2017 1 commit
- ForceFields can include other files · e0462958
  peastman authored Apr 14, 2017
  
  e0462958
03 Mar, 2017 1 commit
- fix test · 74c86e70
  Rafal P. Wiewiora authored Mar 03, 2017
  
  74c86e70
02 Mar, 2017 2 commits
- fix typo · 175b1123
  Rafal P. Wiewiora authored Mar 02, 2017
  
  175b1123
- add a test · ca1e8a9d
  Rafal P. Wiewiora authored Mar 02, 2017
  
  ca1e8a9d
26 Jan, 2017 1 commit
- More updates to dispersion PME · c9fcabb5
  Peter Eastman authored Jan 26, 2017
  
  c9fcabb5
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 6 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