Commits · 6734f66d8443822f52fdfd7b8e6e720aafe18c41 · tsoc / openmm

02 Apr, 2014 2 commits
- Merge pull request #388 from peastman/master · 6734f66d
  peastman authored Apr 02, 2014
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Exposed getMolecules() in the public API
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  6734f66d
- Added getMolecules() to swigInputConfig.py · 0285f162
  peastman authored Apr 02, 2014
  
  0285f162
03 Apr, 2014 1 commit
- Exposed getMolecules() in the public API · abd4ebdc
  peastman authored Apr 03, 2014
  
  abd4ebdc
28 Mar, 2014 6 commits
- Merge pull request #386 from jchodera/master · e76cbe31
  peastman authored Mar 28, 2014
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Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to fix hangs on bad structures
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  e76cbe31
- Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to... · 3bb05bf5
  John Chodera (MSKCC) authored Mar 28, 2014
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Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to prevent hangs with bad structures.
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  3bb05bf5
- Merge pull request #380 from rmcgibbo/checkpoint-reporter · fc9a334b
  peastman authored Mar 28, 2014
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Add CheckpointReporter
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  fc9a334b
- Enhance the test to ensure that the checkpoint can be loaded correctly · c43eb6a1
  Robert McGibbon authored Mar 27, 2014
  
  c43eb6a1
- Merge branch 'master' into checkpoint-reporter · 4f858162
  Robert McGibbon authored Mar 27, 2014
  
  4f858162
- typo fix -- thanks @peastman · b4a98238
  Robert McGibbon authored Mar 27, 2014
  
  b4a98238
27 Mar, 2014 12 commits
- whoops · a584bc96
  Robert McGibbon authored Mar 27, 2014
  
  a584bc96
- changes based on responses from @swails and @jchodera · c099c6d5
  Robert McGibbon authored Mar 27, 2014
  
  c099c6d5
- Merge pull request #383 from peastman/master · d3d352c1
  peastman authored Mar 27, 2014
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Fixed some bugs in addExtraParticles() that affect the CHARMM polarizable force field
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  d3d352c1
- Fixed some bugs in addExtraParticles() that affect the CHARMM polarizable force field · 47d07e44
  peastman authored Mar 27, 2014
  
  47d07e44
- Merge pull request #382 from peastman/master · 1e0d6e3e
  peastman authored Mar 27, 2014
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Fixed a potential divide by zero
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  1e0d6e3e
- Fixed a potential divide by zero · 24cb7109
  peastman authored Mar 27, 2014
  
  24cb7109
- Merge pull request #378 from rmcgibbo/bytes · 306fe04e
  peastman authored Mar 27, 2014
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loadCheckpoint/createCheckpoint should use bytes
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  306fe04e
- add test · 1e7300bb
  Robert McGibbon authored Mar 27, 2014
  
  1e7300bb
- docstring · ac25ece0
  Robert McGibbon authored Mar 27, 2014
  
  ac25ece0
- create/load both working · 40b969f2
  Robert McGibbon authored Mar 27, 2014
  
  40b969f2
- Get it working · 67878bab
  Robert McGibbon authored Mar 27, 2014
  
  67878bab
- started work · c2008688
  Robert McGibbon authored Mar 26, 2014
  
  c2008688
18 Mar, 2014 4 commits
- Merge pull request #372 from peastman/master · fe129ae2
  peastman authored Mar 18, 2014
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Fixed compilation errors on Windows, plus an error in a test case
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  fe129ae2
- Fixed compilation errors on Windows, plus an error in a test case · e8718a1f
  Peter Eastman authored Mar 18, 2014
  
  e8718a1f
- Merge pull request #371 from peastman/cpucustom · 6674de99
  peastman authored Mar 17, 2014
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Created an optimized CPU implementation of CustomNonbondedForce
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  6674de99
- Merge pull request #369 from peastman/rpmd · d547601c
  peastman authored Mar 17, 2014
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Created RPMDIntegrator::getTotalEnergy()
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  d547601c
17 Mar, 2014 4 commits
- Bug fix · ee2d7229
  peastman authored Mar 17, 2014
  
  ee2d7229
- Finished parallelizing CPU implementation of CustomNonbondedForce · b8866444
  peastman authored Mar 17, 2014
  
  b8866444
- Began parallelizing CPU implementation of CustomNonbondedForce · c053a59a
  peastman authored Mar 17, 2014
  
  c053a59a
- Began creating CPU implementation of CustomNonbondedForce · 7ab954bb
  peastman authored Mar 17, 2014
  
  7ab954bb
13 Mar, 2014 5 commits
- Fixed Python API for RPMDIntegrator::getTotalEnergy() · efbcb899
  peastman authored Mar 13, 2014
  
  efbcb899
- Merge pull request #370 from peastman/master · e94afeaf
  peastman authored Mar 13, 2014
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Fixed compilation errors on Windows
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  e94afeaf
- Fixed compilation errors on Windows · 77cec3f7
  Peter Eastman authored Mar 13, 2014
  
  77cec3f7
- Created RPMDIntegrator::getTotalEnergy() · 66738579
  peastman authored Mar 13, 2014
  
  66738579
- Merge pull request #364 from rmcgibbo/travis2 · 4e2c9968
  peastman authored Mar 12, 2014
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Fix Travis-CI
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  4e2c9968
12 Mar, 2014 6 commits
- Merge pull request #367 from leeping/master · 82662e25
  peastman authored Mar 12, 2014
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AMOEBA No Quadrupole Optimization
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  82662e25
- Fixed pselling mistake :) · be3f55f6
  Lee-Ping authored Mar 12, 2014
  
  be3f55f6
- Merge branch 'master' of github.com:SimTk/openmm · 4233befd
  leeping authored Mar 12, 2014
  
  4233befd
- Merge branch 'master' of github.com:leeping/openmm · eb9f735a
  leeping authored Mar 12, 2014
  
  eb9f735a
- Update .travis.yml · 4943c48d
  Robert McGibbon authored Mar 12, 2014
  
  4943c48d
- Merge pull request #363 from peastman/pme · 31d02cdc
  peastman authored Mar 12, 2014
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Added option to explicitly set PME parameters
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  31d02cdc