Commits · fea6d6f65b1f6fff4a889a5346e379bf5fdbe7d2 · tsoc / openmm

21 Feb, 2018 1 commit
- Added switchDistance option to ForceField.createSystem() · fea6d6f6
  peastman authored Feb 20, 2018
  
  fea6d6f6
04 Dec, 2017 1 commit
- Fix #1940: Bug in Quantity.__setitem__ when assigning slices · 6220775c
  Andrea Rizzi authored Dec 04, 2017
  
  6220775c
29 Nov, 2017 1 commit
- Created test case for addMembrane() · 4e37c418
  peastman authored Nov 29, 2017
  
  4e37c418
07 Oct, 2017 1 commit
- Fixed bug in LennardJonesGenerator · 9f25f4fa
  peastman authored Oct 06, 2017
  
  9f25f4fa
26 Sep, 2017 2 commits
- Fixed test file name. Humans should not multithread. · 8d59a6be
  João Rodrigues authored Sep 25, 2017
  
  8d59a6be
- Changed format to 'pdbx' for consistency within the test framework. Added... · 42a6db25
  João Rodrigues authored Sep 25, 2017
```
Changed format to 'pdbx' for consistency within the test framework. Added 'cif' to CMakeLists.txt for correctness for the future
```
  42a6db25
25 Sep, 2017 1 commit
- Added test for multiple chains in mmCIF files · 9a5004bf
  João Rodrigues authored Sep 25, 2017
  
  9a5004bf
11 Sep, 2017 1 commit
- Ignore duplicate patch specifications · fd948b0d
  peastman authored Sep 11, 2017
  
  fd948b0d
08 Sep, 2017 1 commit
- Reporters can request wrapped or unwrapped coordinates · ce423ce1
  peastman authored Sep 08, 2017
  
  ce423ce1
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
19 May, 2017 1 commit
- PDBxFile records bonds · e5756619
  peastman authored May 19, 2017
  
  e5756619
05 May, 2017 1 commit
- Make the nonpolar part of GBSA available via an input parameter to · d7e7c69e
  Jason Swails authored May 04, 2017
```
createSystem for both Amber and CHARMM files.
```
  d7e7c69e
25 Apr, 2017 1 commit
- Created test case for CHARMM impropers fix · 117ccbbf
  peastman authored Apr 25, 2017
  
  117ccbbf
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
10 Apr, 2017 1 commit
- Commenting change · 1665962a
  Stephen Constable authored Apr 10, 2017
```
Updated description of unit test that was added.
```
  1665962a
07 Apr, 2017 1 commit

Unit test · 67866992

Stephen Constable authored Apr 07, 2017

I’m not sure how to trigger the unit testing suite, but this code
should test the changes I’ve made.

67866992

04 Mar, 2017 1 commit
- Fixed the next failure... · f1e31c1d
  peastman authored Mar 03, 2017
  
  f1e31c1d
03 Mar, 2017 2 commits
- Fixed test failure on Windows · 1119b032
  peastman authored Mar 03, 2017
  
  1119b032
- 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
28 Feb, 2017 1 commit
- Can append to DCD files · 61053842
  peastman authored Feb 27, 2017
  
  61053842
22 Feb, 2017 1 commit
- Improved performance of Python State objects · 7c0bee4f
  peastman authored Feb 22, 2017
  
  7c0bee4f
01 Feb, 2017 1 commit
- Fix substeps division in MTSIntegrator · 5ce0bd2f
  Kyle Beauchamp authored Jan 31, 2017
  
  5ce0bd2f
26 Jan, 2017 1 commit
- More updates to dispersion PME · c9fcabb5
  Peter Eastman authored Jan 26, 2017
  
  c9fcabb5
11 Nov, 2016 1 commit
- Add a test to make sure that the bond types are really singletons. · 311a2cff
  Jason Swails authored Nov 10, 2016
  
  311a2cff
09 Nov, 2016 2 commits
- Added ignoreExternalBonds option to createSystem() · ff55a3a0
  peastman authored Nov 09, 2016
  
  ff55a3a0
- Fixed error writing a DCD file for a very long trajectory · 61293829
  peastman authored Nov 09, 2016
  
  61293829
15 Oct, 2016 2 commits
- Remove noop · 763cbaa1
  John Chodera (MSKCC) authored Oct 15, 2016
  
  763cbaa1
- Add tests of MTS integrator. · d8f96b30
  John Chodera (MSKCC) authored Oct 15, 2016
  
  d8f96b30
30 Sep, 2016 1 commit
- Bug fixes to building CustomHbondForce · 53b6ea1b
  peastman authored Sep 30, 2016
  
  53b6ea1b
22 Sep, 2016 1 commit
- ForceField supports CustomHbondForce · e17a4dd8
  peastman authored Sep 22, 2016
  
  e17a4dd8
05 Jul, 2016 1 commit
- Eliminated warnings about unclosed files · 258ef062
  peastman authored Jul 05, 2016
  
  258ef062
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