Commits · 58b6e3b6b79b103c187df4cc579502677f3dd3ff · tsoc / openmm

19 Jan, 2017 2 commits
- Merge branch 'master' of github.com:pandegroup/openmm into dpme · 58b6e3b6
  Andy Simmonett authored Jan 19, 2017
  
  58b6e3b6
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
18 Jan, 2017 2 commits
- Merge pull request #1722 from peastman/vagrant · 02e7a5d6
  peastman authored Jan 18, 2017
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Minor improvements to Vagrant configuration
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  02e7a5d6
- Minor improvements to Vagrant configuration · 00d8068f
  peastman authored Jan 18, 2017
  
  00d8068f
14 Jan, 2017 1 commit
- Merge pull request #1721 from davidlmobley/master · c1dc7ba9
  peastman authored Jan 13, 2017
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Fix handling of scientific notation for field 7 in torsions in certain GROMACS topologies
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  c1dc7ba9
13 Jan, 2017 1 commit
- Fix handling of scientific notation in GROMACS top file for torsion field 7 · 89a564ff
  davidlmobley authored Jan 13, 2017
  
  89a564ff
12 Jan, 2017 2 commits
- Merge pull request #1720 from peastman/docs · 9500f3af
  peastman authored Jan 12, 2017
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Documentation updates for 7.1
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  9500f3af
- Documentation updates for 7.1 · b3ce5343
  peastman authored Jan 12, 2017
  
  b3ce5343
11 Jan, 2017 4 commits
- Merge pull request #1717 from peastman/volatile · 606eacf0
  peastman authored Jan 11, 2017
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Fix for errors on Pascal GPUs
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  606eacf0
- Fix for errors on Pascal GPUs · 5044c12d
  Peter Eastman authored Jan 11, 2017
  
  5044c12d
- Merge pull request #1704 from mpharrigan/travis-cred · d4465cb4
  peastman authored Jan 11, 2017
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Update travis s3 credentials
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  d4465cb4
- Merge pull request #1715 from peastman/nan · 813f60f3
  peastman authored Jan 10, 2017
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Fixed bug in building neighbor list
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  813f60f3
10 Jan, 2017 1 commit
- Fixed bug in building neighbor list · cfa7ab82
  Peter Eastman authored Jan 10, 2017
  
  cfa7ab82
09 Jan, 2017 2 commits
- Merge pull request #1713 from peastman/hydrogens · a55e1e43
  peastman authored Jan 09, 2017
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Avoid adding hydrogens at same location
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  a55e1e43
- Avoid adding hydrogens at same location · 9b45e32e
  peastman authored Jan 09, 2017
  
  9b45e32e
06 Jan, 2017 2 commits
- Merge pull request #1711 from peastman/constraints · 06c82bc0
  peastman authored Jan 06, 2017
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Added more error checking to constraints
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  06c82bc0
- Added more error checking to constraints · adb3cda7
  peastman authored Jan 05, 2017
  
  adb3cda7
05 Jan, 2017 2 commits
- Merge pull request #1709 from peastman/deprecated · a51caf73
  peastman authored Jan 05, 2017
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Fixed deprecation warnings in Python API docs
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  a51caf73
- Fixed deprecation warnings in Python API docs · 8eedf2be
  peastman authored Jan 05, 2017
  
  8eedf2be
04 Jan, 2017 2 commits
- Merge pull request #1708 from peastman/copyfunctions · 67450563
  peastman authored Jan 04, 2017
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Support copy() and deepcopy() for TabulatedFunctions
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  67450563
- Support copy() and deepcopy() for TabulatedFunctions · 7c86e874
  peastman authored Jan 04, 2017
  
  7c86e874
03 Jan, 2017 1 commit
- Update travis s3 credentials · e93e5ca1
  Matthew Harrigan authored Jan 03, 2017
  
  e93e5ca1
24 Dec, 2016 8 commits
- Merge pull request #1697 from jchodera/update-packaging-scripts · 54b39e91
  peastman authored Dec 24, 2016
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Update packaging scripts for zip installers
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  54b39e91
- Revert two files that were accidentally caught in PR. · c21e213c
  jchodera authored Dec 24, 2016
  
  c21e213c
- Add back missing linux packaging scripts · f8903a65
  jchodera authored Dec 24, 2016
  
  f8903a65
- Update osx build script to return to initial directory after build · 4b2c3ed6
  jchodera authored Dec 24, 2016
  
  4b2c3ed6
- Add documentation and remove gcc build scripts · fb83a291
  jchodera authored Dec 24, 2016
  
  fb83a291
- Update source build script · 3164ee17
  jchodera authored Dec 24, 2016
  
  3164ee17
- Update `osx` packaging scripts. · fade85c4
  jchodera authored Dec 23, 2016
  
  fade85c4
- Update packaging scripts for clang linux builds · 40cad32b
  jchodera authored Dec 23, 2016
  
  40cad32b
23 Dec, 2016 1 commit
- Update packaging scripts for jchodera/omnia-build-box:cuda80-amd30 docker image · 69abec48
  jchodera authored Dec 23, 2016
  
  69abec48
20 Dec, 2016 2 commits
- Merge pull request #1694 from peastman/storeposasdelta · 228083e3
  peastman authored Dec 20, 2016
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Fixed bug in CustomIntegrator
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  228083e3
- Fixed bug in CustomIntegrator · 12046dc5
  peastman authored Dec 20, 2016
  
  12046dc5
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
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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.
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  e8cdf374
- Updated tests, to compare to Gromacs · 1b31ef62
  Andy Simmonett authored Aug 15, 2016
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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.
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  1b31ef62
- Initial reference implementation of LJPME. · 6cc49dbe
  Andy Simmonett authored Aug 11, 2016
  
  6cc49dbe
17 Dec, 2016 1 commit
- Merge pull request #1692 from peastman/mergedsteps · 1e5b258c
  peastman authored Dec 16, 2016
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Fixed bug merging steps in CustomIntegrator
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  1e5b258c