Commits · 7b66ba190c430756a95ff22ca1c40d9c3b75a8c0 · tsoc / openmm

19 Jan, 2017 1 commit
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
19 Dec, 2016 6 commits
- Merge branch 'dpme' of git.lobos.nih.gov:andysim/OpenMM into dpme · 94cb8614
  Andy Simmonett authored Dec 19, 2016
  
  94cb8614
- Optmized influence function and energy computations for PME and LJPME. · 10403982
  Andy Simmonett authored Aug 19, 2016
  
  10403982
- Initial fast reciprocal space LJPME implementation, with test. · 6ff7ca3f
  Andy Simmonett authored Aug 19, 2016
  
  6ff7ca3f
- Implemented real space CPU LJPME terms. · e8cdf374
  Andy Simmonett authored Aug 17, 2016
```
o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.
```
  e8cdf374
- Updated tests, to compare to Gromacs · 1b31ef62
  Andy Simmonett authored Aug 15, 2016
```
o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.
```
  1b31ef62
- Initial reference implementation of LJPME. · 6cc49dbe
  Andy Simmonett authored Aug 11, 2016
  
  6cc49dbe
17 Dec, 2016 2 commits
- Merge pull request #1692 from peastman/mergedsteps · 1e5b258c
  peastman authored Dec 16, 2016
```
Fixed bug merging steps in CustomIntegrator
```
  1e5b258c
- Fixed bug merging steps in CustomIntegrator · 74dba059
  peastman authored Dec 16, 2016
  
  74dba059
15 Dec, 2016 2 commits
- Merge pull request #1686 from peastman/windows · 88b0a3e9
  peastman authored Dec 15, 2016
```
Automate Windows builds
```
  88b0a3e9
- Use APP SDK for OpenCL · 3660a63d
  peastman authored Dec 15, 2016
  
  3660a63d
13 Dec, 2016 3 commits
- Merge pull request #1690 from peastman/leak · 877c2bfd
  peastman authored Dec 13, 2016
```
Fixed a memory leak
```
  877c2bfd
- Hopefully fixed compilation error on Windows · 5447bb74
  peastman authored Dec 12, 2016
  
  5447bb74
- Fixed a memory leak · e83a2f7c
  peastman authored Dec 12, 2016
  
  e83a2f7c
09 Dec, 2016 1 commit
- Fixes to Windows build files · 03d8f66a
  peastman authored Dec 09, 2016
  
  03d8f66a
08 Dec, 2016 1 commit
- Initial scripts for automating Windows builds · 4e6063d8
  peastman authored Dec 07, 2016
  
  4e6063d8
06 Dec, 2016 1 commit
- Merge pull request #1682 from peastman/triclinicerror · 0071c334
  peastman authored Dec 06, 2016
```
Fixed error building neighbor list with triclinic boxes
```
  0071c334
05 Dec, 2016 1 commit
- Merge pull request #1684 from peastman/checkpoint · 0305b4b7
  peastman authored Dec 05, 2016
```
CheckpointReporter does not create output file until first report
```
  0305b4b7
02 Dec, 2016 3 commits
- CheckpointReporter does a safe save · c232858c
  peastman authored Dec 02, 2016
  
  c232858c
- CheckpointReporter does not create output file until first report · ea9714c1
  peastman authored Dec 02, 2016
  
  ea9714c1
- Fixed error building neighbor list with triclinic boxes · 5e535679
  Peter Eastman authored Dec 02, 2016
  
  5e535679
01 Dec, 2016 3 commits
- Merge pull request #1681 from peastman/zerofriction · bb2d463c
  peastman authored Dec 01, 2016
```
Langevin integrator supports setting friction to 0
```
  bb2d463c
- Fixed error compiling kernel · ea3c4747
  Peter Eastman authored Dec 01, 2016
  
  ea3c4747
- Langevin integrator supports setting friction to 0 · 37a87d8a
  Peter Eastman authored Dec 01, 2016
  
  37a87d8a
30 Nov, 2016 4 commits
- Merge pull request #1680 from peastman/disablepairlist · 29b1d430
  peastman authored Nov 30, 2016
```
Disable fine-grained pair list
```
  29b1d430
- Disable fine-grained pair list · b7d91a8e
  Peter Eastman authored Nov 30, 2016
  
  b7d91a8e
- Merge pull request #1679 from peastman/customintegrator · bbd06b16
  peastman authored Nov 29, 2016
```
Fixes to CustomIntegrator
```
  bbd06b16
- Fixes to CustomIntegrator · 403e4744
  Peter Eastman authored Nov 29, 2016
  
  403e4744
28 Nov, 2016 2 commits
- Merge pull request #1678 from peastman/property · ff851ecc
  peastman authored Nov 28, 2016
```
Fixed a bug in setting property by deprecated name
```
  ff851ecc
- Fixed a bug in setting property by deprecated name · a6fd8742
  Peter Eastman authored Nov 28, 2016
  
  a6fd8742
23 Nov, 2016 2 commits
- Merge pull request #1675 from peastman/defaultarg · 9f717609
  peastman authored Nov 23, 2016
```
Minor change to avoid breaking PDBFixer
```
  9f717609
- Minor change to avoid breaking PDBFixer · 32b55687
  peastman authored Nov 23, 2016
  
  32b55687
22 Nov, 2016 2 commits
- Merge pull request #1674 from peastman/zbisect · e0ee4f0e
  peastman authored Nov 22, 2016
```
Fixed bug with ZBisect axis type in AmoebaMultipoleForce
```
  e0ee4f0e
- Fixed bug with ZBisect axis type in AmoebaMultipoleForce · 308534a7
  Peter Eastman authored Nov 22, 2016
  
  308534a7
18 Nov, 2016 5 commits
- Optmized influence function and energy computations for PME and LJPME. · 79c0e604
  Andy Simmonett authored Aug 19, 2016
  
  79c0e604
- Initial fast reciprocal space LJPME implementation, with test. · a741138b
  Andy Simmonett authored Aug 19, 2016
  
  a741138b
- Implemented real space CPU LJPME terms. · 40a7363d
  Andy Simmonett authored Aug 17, 2016
```
o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.
```
  40a7363d
- Updated tests, to compare to Gromacs · 42e695c7
  Andy Simmonett authored Aug 15, 2016
```
o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.
```
  42e695c7
- Initial reference implementation of LJPME. · a919ab44
  Andy Simmonett authored Aug 11, 2016
  
  a919ab44
14 Nov, 2016 1 commit
- Merge pull request #1670 from jchodera/update-packaging-scripts · 81125231
  peastman authored Nov 14, 2016
```
Update build and packaging scripts
```
  81125231