Commits · 1f7866ad6457a6fc33b6cc8a434ab32879d67bea · tsoc / openmm

30 Jul, 2016 1 commit
- Merge pull request #1547 from peastman/paramderivs · 1f7866ad
  peastman authored Jul 29, 2016
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Energy derivatives with respect to global parameters
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  1f7866ad
29 Jul, 2016 4 commits
- Fixed segfault · 7851bad8
  Peter Eastman authored Jul 29, 2016
  
  7851bad8
- Bug fixes to OpenCL on CPU · 823b9a75
  peastman authored Jul 29, 2016
  
  823b9a75
- Added documentation on parameter derivatives · 68f1f485
  Peter Eastman authored Jul 29, 2016
  
  68f1f485
- CUDA and OpenCL implementation of parameter derivatives for CustomCentroidBondForce · b90354c9
  Peter Eastman authored Jul 29, 2016
  
  b90354c9
27 Jul, 2016 4 commits
- Continuing CUDA implementation of parameter derivatives · ccb2000d
  Peter Eastman authored Jul 27, 2016
  
  ccb2000d
- Continuing CUDA implementation of parameter derivatives · 4949017b
  Peter Eastman authored Jul 27, 2016
  
  4949017b
- Began CUDA implementation of parameter derivatives · eae8def5
  Peter Eastman authored Jul 27, 2016
  
  eae8def5
- Bug fixes to parameter derivatives for OpenCL CustomGBForce · e47cf907
  peastman authored Jul 27, 2016
  
  e47cf907
26 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomIntegrator · dbdf1c68
  peastman authored Jul 26, 2016
  
  dbdf1c68
25 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomIntegrator · 2a52e208
  peastman authored Jul 25, 2016
  
  2a52e208
22 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomGBForce · 74efa95f
  peastman authored Jul 22, 2016
  
  74efa95f
13 Jul, 2016 3 commits
- Merge pull request #1540 from peastman/gbnerror · 37787af9
  peastman authored Jul 13, 2016
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Fixed nan with GBn and GBn2
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  37787af9
- Serialization of parameter derivatives · df07fbe9
  peastman authored Jul 13, 2016
  
  df07fbe9
- CPU implementation of parameter derivatives for CustomGBForce · ff8cac54
  peastman authored Jul 12, 2016
  
  ff8cac54
12 Jul, 2016 4 commits
- Fixed nan with GBn and GBn2 · 162f5cc7
  Peter Eastman authored Jul 12, 2016
  
  162f5cc7
- Merge pull request #1539 from peastman/splitamoeba · ac8452c7
  peastman authored Jul 12, 2016
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Fixed errors with AMOEBA force field split between multiple XML files
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  ac8452c7
- Fixed errors with AMOEBA force field split between multiple XML files · b5752357
  peastman authored Jul 12, 2016
  
  b5752357
- Reference implementation of parameter derivatives for CustomGBForce · aeaa6f2e
  peastman authored Jul 12, 2016
  
  aeaa6f2e
11 Jul, 2016 3 commits
- Use CompiledExpressionSet for reference CustomGBForce · 0b1f03db
  peastman authored Jul 11, 2016
  
  0b1f03db
- Merge pull request #1504 from jlmaccal/fix_gb · 01d9e345
  peastman authored Jul 11, 2016
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[WIP] Precompute GBNeck terms
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  01d9e345
- Merge pull request #1 from peastman/fix_gb · b3471976
  Justin MacCallum authored Jul 11, 2016
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Eliminated dependence on numpy and scipy
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  b3471976
08 Jul, 2016 1 commit
- Implemented parameter derivatives for CustomCompoundBondForce and CustomCentroidBondForce · f54a0079
  peastman authored Jul 08, 2016
  
  f54a0079
07 Jul, 2016 2 commits
- Implemented parameter derivatives in OpenCL platform · d0d8fe98
  peastman authored Jul 07, 2016
  
  d0d8fe98
- Implemented parameter derivatives in CPU platform · 77fe86e4
  peastman authored Jul 07, 2016
  
  77fe86e4
06 Jul, 2016 2 commits
- Continuing to implement derivatives with respect to parameters · 8e01339d
  peastman authored Jul 06, 2016
  
  8e01339d
- Beginnings of support for derivatives with respect to parameters · cd566c63
  peastman authored Jul 06, 2016
  
  cd566c63
05 Jul, 2016 12 commits
- Merge pull request #1534 from saurabhbelsare/master · 77b9b7ba
  peastman authored Jul 05, 2016
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Added functions to get per atom lab frame permanent dipoles and per atom total dipole moments for AMOEBA
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  77b9b7ba
- Merge pull request #1537 from peastman/travisosx · 339167f4
  peastman authored Jul 05, 2016
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Attempt to get travis working again on OS X
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  339167f4
- Removed the monopole contribution from the total dipole function, modified the tests accordingly. · 92d86ead
  Saurabh Belsare authored Jul 05, 2016
  
  92d86ead
- Merge pull request #1536 from peastman/filewarning · 3cc6a186
  peastman authored Jul 05, 2016
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Eliminated warnings about unclosed files
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  3cc6a186
- Attempt to get travis working again on OS X · 9e93f899
  peastman authored Jul 05, 2016
  
  9e93f899
- Merge pull request #1535 from peastman/exceptionbonds · c3d1e8a4
  peastman authored Jul 05, 2016
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Improved how AMOEBA identifies exceptions
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  c3d1e8a4
- Eliminated warnings about unclosed files · 258ef062
  peastman authored Jul 05, 2016
  
  258ef062
- Improved how AMOEBA identifies exceptions · 57ccd388
  peastman authored Jul 05, 2016
  
  57ccd388
- Made build.sh executable · a62b6bff
  Saurabh Belsare authored Jul 05, 2016
  
  a62b6bff
- Added the original build.sh from the original OpenMM repo again · 37127ea4
  Saurabh Belsare authored Jul 05, 2016
  
  37127ea4
- Merge branch 'master' of https://github.com/saurabhbelsare/openmm · 4e2505e8
  Saurabh Belsare authored Jul 05, 2016
  
  4e2505e8
- Added the original build.sh from the original OpenMM repo · a00d2ad7
  Saurabh Belsare authored Jul 05, 2016
  
  a00d2ad7
01 Jul, 2016 1 commit
- Had inadvertantly deleted more variables than were necessary, leading to errors. Fixed that. · feec33e6
  Saurabh Belsare authored Jul 01, 2016
  
  feec33e6