Commits · e47f3ae1499da6653cd63570dffef2ffc090c22c · tsoc / openmm

14 Jan, 2016 1 commit
- CUDA implementation of GK with extrapolated polarization · e47f3ae1
  Peter Eastman authored Jan 13, 2016
  
  e47f3ae1
13 Jan, 2016 1 commit
- Finished CUDA implementation of PME with extrapolated polarization · 3bb595ce
  Peter Eastman authored Jan 13, 2016
  
  3bb595ce
12 Jan, 2016 1 commit
- Continuing CUDA implementation of extrapolated polarization · 6ab144ba
  Peter Eastman authored Jan 12, 2016
  
  6ab144ba
09 Jan, 2016 1 commit
- Continuing CUDA implementation of extrapolated polarization · f2f46bd5
  Peter Eastman authored Jan 08, 2016
  
  f2f46bd5
07 Jan, 2016 1 commit
- Continuing CUDA implementation of extrapolated polarization · c2ea6c28
  Peter Eastman authored Jan 07, 2016
  
  c2ea6c28
05 Jan, 2016 1 commit
- Began CUDA implementation of extrapolated polarization · a4e2d9a6
  Peter Eastman authored Jan 05, 2016
  
  a4e2d9a6
19 Dec, 2015 1 commit
- Support GK with extrapolated polarization · e6804811
  Peter Eastman authored Dec 18, 2015
  
  e6804811
16 Dec, 2015 2 commits
- Further cleanup to extrapolated polarization · 1589d425
  Peter Eastman authored Dec 16, 2015
  
  1589d425
- Lots of cleanup to extrapolated polarization · cd03350c
  Peter Eastman authored Dec 15, 2015
  
  cd03350c
15 Dec, 2015 2 commits
- Merge branch 'genpt' of https://github.com/andysim/openmm into · 51f82c02
  Peter Eastman authored Dec 15, 2015
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extrapolated
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  51f82c02
- Merge pull request #1296 from peastman/bugs · cab0faf8
  peastman authored Dec 14, 2015
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Bug fixes
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  cab0faf8
14 Dec, 2015 7 commits
- Bug fixes · 80d41381
  Peter Eastman authored Dec 14, 2015
  
  80d41381
- Merge pull request #1295 from peastman/centroid · 844a91b4
  peastman authored Dec 14, 2015
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Added serialization proxy for CustomCentroidBondForce
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  844a91b4
- Added serialization proxy for CustomCentroidBondForce · eb943ace
  peastman authored Dec 14, 2015
  
  eb943ace
- Merge pull request #1294 from pandegroup/rmcgibbo-patch-1 · 239dc39e
  peastman authored Dec 14, 2015
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Update CustomHbondForce.h
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  239dc39e
- Merge pull request #1289 from rmcgibbo/appveyor-opencl2 · 5f9e7d01
  peastman authored Dec 14, 2015
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Add OpenCL to Appveyor and fix nosetests
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  5f9e7d01
- Other header updates to bring docs into consistency with function signatures · 90fea164
  Robert T. McGibbon authored Dec 13, 2015
  
  90fea164
- Update CustomHbondForce.h · 322bd639
  Robert T. McGibbon authored Dec 13, 2015
  
  322bd639
12 Dec, 2015 5 commits
- Fix path · 8807d7b4
  Robert T. McGibbon authored Dec 12, 2015
  
  8807d7b4
- Add OpenCL to Appveyor and fix nosetests · a802dfc2
  Robert T. McGibbon authored Dec 10, 2015
  
  a802dfc2
- Merge pull request #1291 from peastman/platformdoc · 4bafde33
  peastman authored Dec 11, 2015
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Minor changes to doxygen comments
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  4bafde33
- Merge pull request #1290 from peastman/energyfix · 3a1936fd
  peastman authored Dec 11, 2015
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Fixed error in energy computation
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  3a1936fd
- Minor changes to doxygen comments · 0af10b15
  peastman authored Dec 11, 2015
  
  0af10b15
11 Dec, 2015 1 commit
- Fixed error in energy computation · 86b2af14
  peastman authored Dec 11, 2015
  
  86b2af14
09 Dec, 2015 6 commits
- Added some tests for the PT polarization routines. · 2913b686
  Andy Simmonett authored Dec 09, 2015
  
  2913b686
- Fixed bug in NoCutoff PT polarization routine. · 0a608bf6
  Andy Simmonett authored Dec 09, 2015
  
  0a608bf6
- Single char fix to PT code. · c12298b8
  Andy Simmonett authored Dec 08, 2015
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The forces were not correct for different uind/uinp as a result.
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  c12298b8
- Fixed a silly cut 'n' paste error and, hopefully, the SWIG generation problem. · 34afae6a
  Andy Simmonett authored Dec 08, 2015
  
  34afae6a
- Merge branch 'master' of github.com:pandegroup/openmm into genpt · 2d2f05ce
  Andy Simmonett authored Dec 08, 2015
  
  2d2f05ce
- Unified direct and reciprocal field gradient terms for OPT.Tested with a triclinic crystal. · 94823d84
  Andy Simmonett authored Dec 08, 2015
  
  94823d84
08 Dec, 2015 2 commits
- Added Cartesian field-like OPT dipole response gradients to the PME routine. · 62cc2344
  Andy Simmonett authored Dec 07, 2015
  
  62cc2344
- Non-PME OPT calculations now use a much more efficient Cartesian field... · 52bd072b
  Andy Simmonett authored Dec 07, 2015
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Non-PME OPT calculations now use a much more efficient Cartesian field algorithm for the dipole response force terms.
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  52bd072b
02 Dec, 2015 1 commit
- Merge pull request #1279 from peastman/nucleic · 4d32047c
  peastman authored Dec 01, 2015
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Support nucleic acids in AMOEBA 2009
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  4d32047c
01 Dec, 2015 1 commit
- Merge pull request #1276 from rafwiewiora/multi_model_conect · 42b7ccd3
  peastman authored Dec 01, 2015
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Add CONECT bonds for multi-model pdb files 
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  42b7ccd3
25 Nov, 2015 1 commit
- add CONECT bonds for multimodel pdb files · a56ba941
  Rafal P. Wiewiora authored Nov 25, 2015
  
  a56ba941
23 Nov, 2015 2 commits
- Merge pull request #1275 from peastman/enforceperiodic · 83cfc856
  peastman authored Nov 23, 2015
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Fixed bug in getState() when enforcing periodic boundary conditions
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  83cfc856
- Fixed bug in getState() when enforcing periodic boundary conditions · 6463111f
  peastman authored Nov 23, 2015
  
  6463111f
21 Nov, 2015 1 commit
- Merge pull request #1273 from peastman/shake · d92e0937
  peastman authored Nov 20, 2015
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Increased SHAKE iterations when positioning extra particles
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  d92e0937
20 Nov, 2015 2 commits
- Increased SHAKE iterations when positioning extra particles · 6bb532ac
  peastman authored Nov 20, 2015
  
  6bb532ac
- Merge pull request #1272 from swails/amber-switching · 40dfdeea
  peastman authored Nov 20, 2015
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Amber switching
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  40dfdeea