Commits · a8865f611bc1260575327b563684155085b6cb8e · tsoc / openmm

30 Jun, 2021 1 commit
- Allow custom template matchers for residues (#3161) · a8865f61
  Peter Eastman authored Jun 30, 2021
  
  a8865f61
01 Feb, 2021 1 commit

Top level Python module is now "openmm" (#3000) · e53bdc5e

Peter Eastman authored Feb 01, 2021

* Top level Python module is now "openmm"

* Updated module names in examples

* Updated module names in documentation

* Updated module in CI scripts

* Added deprecation warning

e53bdc5e

25 Jan, 2021 1 commit
- Made ordering of impropers more deterministic (#2992) · c8a73c91
  Peter Eastman authored Jan 25, 2021
```
* Made ordering of impropers more deterministic

* Fixed typo
```
  c8a73c91
05 Jan, 2021 1 commit
- Do not alter mass of hydrogens in rigid water (#2975) · 05e0c4f9
  peastman authored Jan 05, 2021
```
* Do not alter mass of hydrogens in rigid water

* Do not alter mass of hydrogens in rigid water
```
  05e0c4f9
15 Jun, 2020 1 commit
- Fixed errors in test case · 756b1d91
  peastman authored Jun 15, 2020
  
  756b1d91
11 Jun, 2020 1 commit
- Added 2019 CHARMM polarizable force field · 5c83e423
  peastman authored Jun 11, 2020
  
  5c83e423
31 Mar, 2020 1 commit
- Added drudeMass argument for setting mass of Drude particles · 2ca67c5c
  peastman authored Mar 31, 2020
  
  2ca67c5c
17 Jan, 2020 1 commit
- Improved behavior of rigidWater option · 57d85036
  peastman authored Jan 16, 2020
  
  57d85036
06 Jan, 2020 1 commit
- Remove requested lines of ffxml · 5e9ce688
  John Chodera authored Jan 05, 2020
  
  5e9ce688
04 Jan, 2020 2 commits
- Fix typo, and add documentation for 'ordering' · 4f48402f
  John Chodera authored Jan 04, 2020
  
  4f48402f
- Add a test for 'smirnoff' impropers mode · 12c9af48
  John Chodera authored Jan 04, 2020
  
  12c9af48
29 Oct, 2019 1 commit
- Minor cleanup based on comments · c6225e7a
  peastman authored Oct 29, 2019
  
  c6225e7a
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