Commits · 6129382916d4407d6c63cef653a1ae68d747bca9 · tsoc / openmm

09 Nov, 2016 1 commit
- Fixed error writing a DCD file for a very long trajectory · 61293829
  peastman authored Nov 09, 2016
  
  61293829
08 Nov, 2016 1 commit
- Merge pull request #1663 from peastman/customswitch · 31c883b3
  peastman authored Nov 08, 2016
```
Fixed bug in switching functions with CustomNonbondedForce
```
  31c883b3
07 Nov, 2016 1 commit
- Fixed bug in switching functions with CustomNonbondedForce · c300870a
  Peter Eastman authored Nov 07, 2016
  
  c300870a
28 Oct, 2016 2 commits
- Merge pull request #1655 from peastman/checkaxis · 04b1a060
  peastman authored Oct 28, 2016
```
Added error checking to axis particle indices
```
  04b1a060
- Added error checking to axis particle indices · ba19d607
  peastman authored Oct 28, 2016
  
  ba19d607
25 Oct, 2016 1 commit
- Merge pull request #1652 from peastman/singular · ff270126
  peastman authored Oct 25, 2016
```
Handle singular matrix in DIIS
```
  ff270126
24 Oct, 2016 2 commits
- Handle singular matrix in DIIS · ca4bbc18
  Peter Eastman authored Oct 24, 2016
  
  ca4bbc18
- Merge pull request #1647 from peastman/polarizationzero · 5f509089
  peastman authored Oct 24, 2016
```
Support multipoles with polarization set to 0
```
  5f509089
20 Oct, 2016 3 commits
- Support multipoles with polarization set to 0 · effb1f57
  Peter Eastman authored Oct 20, 2016
  
  effb1f57
- Merge pull request #1646 from peastman/zonly · 9480ec98
  peastman authored Oct 20, 2016
```
Fixed errors with multipoles set to ZOnly mode
```
  9480ec98
- Fixed errors with multipoles set to ZOnly mode · f6d209af
  Peter Eastman authored Oct 20, 2016
  
  f6d209af
18 Oct, 2016 9 commits
- Merge pull request #1642 from peastman/radius · 1f78252a
  peastman authored Oct 18, 2016
```
Fixed bug computing neighbor list
```
  1f78252a
- Fixed bug in OpenCL as well · 2c47f7b2
  Peter Eastman authored Oct 18, 2016
  
  2c47f7b2
- Fixed bug computing neighbor list · 556dddb6
  Peter Eastman authored Oct 18, 2016
  
  556dddb6
- Merge pull request #1640 from peastman/diis · 5ea8680f
  peastman authored Oct 18, 2016
```
Solve DIIS matrix on GPU
```
  5ea8680f
- Merge pull request #1641 from jchodera/gb-cleanup · d1caf109
  peastman authored Oct 18, 2016
```
Change variable 'q' to 'charge' in custom gb models
```
  d1caf109
- Added a missing fabs() · c0538e1f
  Peter Eastman authored Oct 18, 2016
  
  c0538e1f
- Merge pull request #1639 from jchodera/update-docs · 38d967b2
  peastman authored Oct 18, 2016
```
Update docstrings to specify units and domain for torsions
```
  38d967b2
- Change variable 'q' to 'charge' in custom gb models · d02f75ff
  John Chodera (MSKCC) authored Oct 18, 2016
  
  d02f75ff
- Fix API docs · ef4e38b9
  John Chodera (MSKCC) authored Oct 17, 2016
  
  ef4e38b9
17 Oct, 2016 4 commits
- Solve DIIS matrix on GPU · 805bba93
  Peter Eastman authored Oct 17, 2016
  
  805bba93
- Update theory and API docs with correct dihedral range. · 8ae2ee1b
  jchodera authored Oct 17, 2016
  
  8ae2ee1b
- Merge pull request #1618 from jchodera/fix-mts · e5be7821
  peastman authored Oct 17, 2016
```
Fix precision issue in MTSIntegrator
```
  e5be7821
- Update docstrings of CustomCompoundBondForce and CustomTorsionForce to specify... · 0a1895d3
  jchodera authored Oct 17, 2016
```
Update docstrings of CustomCompoundBondForce and CustomTorsionForce to specify units and domain of torsion
```
  0a1895d3
15 Oct, 2016 3 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
- Merge remote-tracking branch 'upstream/master' into fix-mts · 669e314e
  John Chodera (MSKCC) authored Oct 15, 2016
  
  669e314e
14 Oct, 2016 1 commit
- Merge pull request #1632 from peastman/pairs · 388bf972
  peastman authored Oct 14, 2016
```
Fine grained pair list of nonbonded interactions
```
  388bf972
13 Oct, 2016 8 commits
- Merge pull request #1630 from peastman/bug · 064a781f
  peastman authored Oct 13, 2016
```
Fixed bug computing energies without forces
```
  064a781f
- Merge pull request #1631 from jchodera/fix-travis · 89f8a27e
  peastman authored Oct 13, 2016
```
Fix AMD APP SDK path
```
  89f8a27e
- Fix AMD APP SDK path · e9978966
  jchodera authored Oct 13, 2016
  
  e9978966
- Fixed bug computing energies without forces · 1ded9a60
  Peter Eastman authored Oct 13, 2016
  
  1ded9a60
- Further improvements to pair list · 7c911459
  Peter Eastman authored Oct 13, 2016
  
  7c911459
- Merge pull request #1629 from peastman/warning · 65be5156
  peastman authored Oct 13, 2016
```
Remove warning about runtime compiler on CUDA 8.0
```
  65be5156
- Remove warning about runtime compiler on CUDA 8.0 · fd91f608
  Peter Eastman authored Oct 13, 2016
  
  fd91f608
- Merge pull request #1628 from peastman/variable · 32d2707c
  peastman authored Oct 13, 2016
```
Fixed bug in reference implementation of VariableLangevinIntegrator
```
  32d2707c
11 Oct, 2016 2 commits
- Merge pull request #1623 from peastman/pythonderivs · 49cb1b43
  peastman authored Oct 11, 2016
```
Python API for parameter derivatives
```
  49cb1b43
- Fixed bug in reference implementation of VariableLangevinIntegrator · 38f8ffb5
  Peter Eastman authored Oct 11, 2016
  
  38f8ffb5
10 Oct, 2016 2 commits
- Python API for parameter derivatives · 2c467990
  Peter Eastman authored Oct 10, 2016
  
  2c467990
- Merge pull request #1621 from jchodera/fix-readme · 7e114fb5
  peastman authored Oct 10, 2016
```
README updates
```
  7e114fb5