Commits · 78a7ae2311ecbd16cdf5356a39c60764c0adaceb · tsoc / openmm

26 May, 2017 1 commit
- Fix failures on appveyor · 78a7ae23
  Peter Eastman authored May 26, 2017
  
  78a7ae23
24 May, 2017 2 commits
- Merge pull request #1824 from peastman/savedforces · 10b1c7b2
  peastman authored May 24, 2017
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Bug fix to custom integrator
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  10b1c7b2
- Bug fix to custom integrator · 897fb788
  Peter Eastman authored May 24, 2017
  
  897fb788
22 May, 2017 1 commit
- Merge pull request #1819 from peastman/pdbxbonds · b317bd38
  peastman authored May 22, 2017
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PDBxFile records bonds
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  b317bd38
19 May, 2017 2 commits
- PDBxFile records bonds · e5756619
  peastman authored May 19, 2017
  
  e5756619
- Merge pull request #1816 from peastman/integratorfunctions · 8c693ef7
  peastman authored May 19, 2017
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CustomIntegrator can use tabulated functions
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  8c693ef7
18 May, 2017 6 commits
- Merge pull request #1817 from peastman/volta · 7e2d6195
  peastman authored May 18, 2017
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Preliminary support for Volta GPUs
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  7e2d6195
- Serialization of tabulated functions for CustomIntegrator · 212e8367
  peastman authored May 18, 2017
  
  212e8367
- Preliminary support for Volta GPUs · b83d49ac
  Peter Eastman authored May 18, 2017
  
  b83d49ac
- CUDA implementation of tabulated functions for CustomIntegrator · 85c0f767
  Peter Eastman authored May 18, 2017
  
  85c0f767
- OpenCL implementation of tabulated functions for CustomIntegrator · e82ace44
  peastman authored May 18, 2017
  
  e82ace44
- Began implementing tabulated functions for CustomIntegrator · 094e6c71
  peastman authored May 18, 2017
  
  094e6c71
12 May, 2017 2 commits
- Merge pull request #1812 from jchodera/update-devtools · 54ac9892
  peastman authored May 12, 2017
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Minor updates to packaging scripts
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  54ac9892
- Update README and packaging scripts. · 183598ed
  John Chodera authored May 12, 2017
  
  183598ed
10 May, 2017 1 commit
- Merge pull request #1810 from peastman/manyparticle · c739aaff
  peastman authored May 10, 2017
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Fixed bug in CustomManyParticleForce.
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  c739aaff
09 May, 2017 1 commit
- Fixed bug in CustomManyParticleForce. · e84f5b71
  Peter Eastman authored May 09, 2017
  
  e84f5b71
05 May, 2017 6 commits
- Merge pull request #1806 from peastman/tabulated · 1f546d53
  peastman authored May 05, 2017
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Fixed error in create3DNaturalSpline()
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  1f546d53
- Merge pull request #1805 from swails/feature/gbsa-parameter · 48c23930
  peastman authored May 05, 2017
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Make the nonpolar part of GBSA available via an argument to createSystem for both Amber and CHARMM files.
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  48c23930
- Fixed error in create3DNaturalSpline() · 222688d5
  peastman authored May 05, 2017
  
  222688d5
- Merge pull request #1560 from rafwiewiora/master · b0c7239b
  peastman authored May 05, 2017
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New code for impropers assignments
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  b0c7239b
- Oops, finish the Amber part · 0b460942
  Jason Swails authored May 04, 2017
  
  0b460942
- Make the nonpolar part of GBSA available via an input parameter to · d7e7c69e
  Jason Swails authored May 04, 2017
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createSystem for both Amber and CHARMM files.
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  d7e7c69e
04 May, 2017 6 commits
- fix wildcard · 3850a251
  Rafal P. Wiewiora authored May 04, 2017
  
  3850a251
- update ordering parameter handling · a999f33b
  Rafal P. Wiewiora authored May 04, 2017
  
  a999f33b
- take everything out to a function, RBTorsion and CustomTorsion now use... · 0b5562ac
  Rafal P. Wiewiora authored May 04, 2017
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take everything out to a function, RBTorsion and CustomTorsion now use ordering=charmm as their default
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  0b5562ac
- Merge pull request #1802 from peastman/deterministic · 915b84f6
  peastman authored May 04, 2017
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Added option for CPU PME to be deterministic
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  915b84f6
- Merge pull request #1804 from leeping/master · a05c1a9b
  peastman authored May 04, 2017
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Update AMBER-FB15 citation with journal information
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  a05c1a9b
- Update AMBER-FB15 citation with journal information · d5b693e1
  Lee-Ping Wang authored May 04, 2017
  
  d5b693e1
03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
28 Apr, 2017 3 commits
- add missing types to _matchAmberImproper · 79261f4c
  Rafal P. Wiewiora authored Apr 28, 2017
  
  79261f4c
- add return statement... · 50c07938
  Rafal P. Wiewiora authored Apr 28, 2017
  
  50c07938
- extract ordering=amber part to a function · a1cadf1c
  Rafal P. Wiewiora authored Apr 28, 2017
  
  a1cadf1c
27 Apr, 2017 4 commits
- Merge pull request #1797 from jchodera/update-version · 19cefdea
  peastman authored Apr 27, 2017
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Update OpenMM development version number from 7.1.0 to 7.2.0
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  19cefdea
- fix indent 2 · 3c819df2
  Rafal P. Wiewiora authored Apr 27, 2017
  
  3c819df2
- fix indent · cad50c89
  Rafal P. Wiewiora authored Apr 27, 2017
  
  cad50c89
- Update 7.1.0 -> 7.2.0 · 643f53b3
  jchodera authored Apr 27, 2017
  
  643f53b3
26 Apr, 2017 2 commits
- remove extra line · 89c824c7
  Rafal P. Wiewiora authored Apr 26, 2017
  
  89c824c7
- add new code to RBTorsion and CustomTorsion · 883cb72c
  Rafal P. Wiewiora authored Apr 26, 2017
  
  883cb72c
25 Apr, 2017 2 commits
- Merge pull request #1761 from jchodera/fix-charmm-impropers · b37e2571
  peastman authored Apr 25, 2017
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Fix bug where CHARMM impropers did not respect toroidal boundary conditions
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  b37e2571
- Merge pull request #1 from peastman/charmmimproper · 1032094f
  John Chodera authored Apr 25, 2017
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Created test case for CHARMM impropers fix
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  1032094f