Commits · a354c75d6a9686e826d6be230a263d96607c44d0 · tsoc / openmm

25 Sep, 2015 1 commit
- Small fix for the OPT PME code, to make sure forces are correct when uind and uinp differ. · a354c75d
  Andy Simmonett authored Sep 25, 2015
  
  a354c75d
24 Sep, 2015 1 commit
- OPT forces for PME implemented. · f1245c4f
  Andy Simmonett authored Sep 24, 2015
  
  f1245c4f
23 Sep, 2015 1 commit
- Added code to compute OPT dipoles, and coded up gradients for non-PME case. · 34c787be
  Andy Simmonett authored Sep 23, 2015
  
  34c787be
22 Sep, 2015 1 commit
- Added hooks for the Optimized Perturbation Theory Reference impl. · 029302df
  Andy Simmonett authored Sep 22, 2015
  
  029302df
09 Sep, 2015 4 commits
- Merge pull request #1128 from peastman/cufft · 9a3877b9
  peastman authored Sep 09, 2015
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Reenabled cuFFT on CUDA 7.5 or later
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  9a3877b9
- Reenabled cuFFT on CUDA 7.5 or later · ec9cbc4b
  Peter Eastman authored Sep 09, 2015
  
  ec9cbc4b
- Merge pull request #1127 from peastman/centroidbugs · 12e8a362
  peastman authored Sep 09, 2015
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Fixed various bugs in CustomCentroidBondForce
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  12e8a362
- Fixed various bugs in CustomCentroidBondForce · 4a3f1743
  peastman authored Sep 09, 2015
  
  4a3f1743
04 Sep, 2015 4 commits
- Merge pull request #1125 from peastman/deviceindex · 73477877
  peastman authored Sep 04, 2015
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Throw an exception if an illegal device or platform index is specified
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  73477877
- Throw an exception if an illegal device or platform index is specified · d5f5193f
  peastman authored Sep 04, 2015
  
  d5f5193f
- Merge pull request #1124 from peastman/license · 8dece9f1
  peastman authored Sep 04, 2015
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Improved placement of license information in manuals
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  8dece9f1
- Improved placement of license information in manuals · 4cf722ab
  peastman authored Sep 04, 2015
  
  4cf722ab
03 Sep, 2015 9 commits
- Merge pull request #1122 from peastman/xmlversion · 4d83ca8c
  peastman authored Sep 03, 2015
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Added openmmVersion attribute to serialized XML files
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  4d83ca8c
- Added openmmVersion attribute to serialized XML files · 19991c7e
  peastman authored Sep 03, 2015
  
  19991c7e
- Merge pull request #1121 from peastman/gcc · a440d0cf
  peastman authored Sep 03, 2015
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Fixed compilation error with gcc
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  a440d0cf
- Fixed compilation error with gcc · 1c3e2d6f
  peastman authored Sep 03, 2015
  
  1c3e2d6f
- Merge pull request #1120 from peastman/pmeparams · 457d7bd2
  peastman authored Sep 03, 2015
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Created getPMEParametersInContext()
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  457d7bd2
- Added AmoebaMultipoleForce::getPMEParametersInContext() · b20fe9a6
  peastman authored Sep 03, 2015
  
  b20fe9a6
- One file that got missed in the last commit · 0f5f5334
  peastman authored Sep 03, 2015
  
  0f5f5334
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
- Merge pull request #1119 from peastman/centroid · cef58048
  peastman authored Sep 03, 2015
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Created CustomCentroidBondForce
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  cef58048
02 Sep, 2015 5 commits
- Added CustomCentroidBondForce to OpenMM.h · ca805216
  peastman authored Sep 02, 2015
  
  ca805216
- Added documentation for CustomCentroidBondForce · 03a0e9d2
  peastman authored Sep 02, 2015
  
  03a0e9d2
- Created OpenCL version of CustomCentroidBondForce · 7893f59a
  peastman authored Sep 02, 2015
  
  7893f59a
- Finished CUDA version of CustomCentroidBondForce · 5d9fc98b
  peastman authored Sep 02, 2015
  
  5d9fc98b
- Began CUDA version of CustomCentroidBondForce · 4d823b0a
  peastman authored Sep 02, 2015
  
  4d823b0a
01 Sep, 2015 3 commits
- Merge pull request #1083 from rmcgibbo/wip-single-23-codebase · b665dfcb
  peastman authored Sep 01, 2015
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Single py2/3 codebase
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  b665dfcb
- Created reference implementation of CustomCentroidBondForce · 56d95193
  peastman authored Sep 01, 2015
  
  56d95193
- Merge pull request #1115 from rmcgibbo/policy · 69a3f678
  peastman authored Aug 31, 2015
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Silence OSX CMake RPATH warning
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  69a3f678
31 Aug, 2015 4 commits
- Merge pull request #1116 from rmcgibbo/OpenCL-CPU · 043377fd
  peastman authored Aug 31, 2015
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Fix OpenCL Nonbonded Force on certain CPU devices
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  043377fd
- Fix OpenCL on CPU · e98997f9
  vagrant authored Aug 31, 2015
  
  e98997f9
- Silence OSX CMake RPATH warning · b954757b
  Robert T. McGibbon authored Aug 31, 2015
  
  b954757b
- Created API for CustomCentroidBondForce · f1603534
  peastman authored Aug 31, 2015
  
  f1603534
27 Aug, 2015 2 commits
- Merge branch 'master' into wip-single-23-codebase · 83d0e5e3
  Robert McGibbon authored Aug 27, 2015
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x
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  83d0e5e3
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
26 Aug, 2015 3 commits
- Merge pull request #1110 from jchodera/remove-index · fff798a1
  peastman authored Aug 26, 2015
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Turn off HTML index generation in Sphinx.
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  fff798a1
- Turn off HTML index generation for developer guide. · b2899ace
  Chodera authored Aug 26, 2015
  
  b2899ace
- Turn off HTML index generation in Sphinx. · a38da1f5
  Chodera authored Aug 26, 2015
  
  a38da1f5
24 Aug, 2015 2 commits
- Merge pull request #1105 from peastman/drudetest · 5866a98f
  peastman authored Aug 24, 2015
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Fixed an overly sensitive test case
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  5866a98f
- Fixed an overly sensitive test case · 6e8f68a5
  peastman authored Aug 24, 2015
  
  6e8f68a5