Commits · 803e826baf6af92b750b835efea240dd6ace076a · tsoc / openmm

25 Apr, 2016 2 commits
- Fixed segfault · 803e826b
  peastman authored Apr 25, 2016
  
  803e826b
- Optimized CPU implementation of CustomIntegrator · bf32de7a
  peastman authored Apr 25, 2016
  
  bf32de7a
21 Apr, 2016 4 commits
- Merge pull request #1468 from peastman/mctemperature · 95584c96
  peastman authored Apr 21, 2016
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Changed mechanism for setting barostat temperature
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  95584c96
- Changed mechanism for setting barostat temperature · 50fe7be0
  Peter Eastman authored Apr 21, 2016
  
  50fe7be0
- Merge pull request #1467 from peastman/amoebaperiodic · 8190f243
  peastman authored Apr 21, 2016
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Periodic boundary conditions for AMOEBA bonded forces
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  8190f243
- Serialization of periodic boundary conditions for AMOEBA bonded forces · c54126a0
  Peter Eastman authored Apr 21, 2016
  
  c54126a0
20 Apr, 2016 2 commits
- CUDA implementation of periodic boundary conditions for AMOEBA bonded forces · 713cc0f9
  Peter Eastman authored Apr 20, 2016
  
  713cc0f9
- Reference implementation of periodic boundary conditions for AMOEBA bonded forces · 94fbbe9c
  Peter Eastman authored Apr 20, 2016
  
  94fbbe9c
19 Apr, 2016 2 commits
- Merge pull request #1466 from peastman/tablederiv · fd289aae
  peastman authored Apr 19, 2016
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Fixed error in Continuous3DFunction on CUDA and OpenCL
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  fd289aae
- Fixed error in Continuous3DFunction on CUDA and OpenCL · f091f8b7
  Peter Eastman authored Apr 19, 2016
  
  f091f8b7
18 Apr, 2016 2 commits
- Merge pull request #1465 from peastman/tabulated · b4dcef47
  peastman authored Apr 18, 2016
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Optimized reference implementation of continuous tabulated functions
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  b4dcef47
- Optimized reference implementation of continuous tabulated functions · fc0689ac
  peastman authored Apr 18, 2016
  
  fc0689ac
15 Apr, 2016 2 commits
- Merge pull request #1464 from peastman/serializebonded · abbf0b67
  peastman authored Apr 15, 2016
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Serialization works for periodic boundary conditions on bonded forces
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  abbf0b67
- Serialization works for periodic boundary conditions on bonded forces · 8f1f8af4
  peastman authored Apr 15, 2016
  
  8f1f8af4
13 Apr, 2016 5 commits
- Merge pull request #1462 from peastman/hydrogencutoff · 03a92f78
  peastman authored Apr 13, 2016
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Optimized energy minimization when adding hydrogens
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  03a92f78
- Merge pull request #1455 from tcyrus/patch-1 · 2cda6532
  peastman authored Apr 13, 2016
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Update README.md
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  2cda6532
- Optimized energy minimization when adding hydrogens · 61412811
  peastman authored Apr 13, 2016
  
  61412811
- Merge pull request #1461 from peastman/periodic · 0fa56f2e
  peastman authored Apr 13, 2016
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Allow periodic boundary conditions for bonded forces
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  0fa56f2e
- Define APPLY_PERIODIC to 0 just to be absolutely safe · b458028f
  Peter Eastman authored Apr 13, 2016
  
  b458028f
12 Apr, 2016 2 commits
- OpenCL and CUDA implementation of periodic boundary conditions for bonded forces · 00c22e34
  Peter Eastman authored Apr 12, 2016
  
  00c22e34
- Reference implementation of periodic boundary conditions for bonded forces · 908340c1
  Peter Eastman authored Apr 12, 2016
  
  908340c1
10 Apr, 2016 1 commit
- Update README.md · cfb26ad2
  Timothy Cyrus authored Apr 10, 2016
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Change Badge from PNG to SVG
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  cfb26ad2
04 Apr, 2016 5 commits
- Merge pull request #1449 from peastman/precision · 4bd2f9d2
  peastman authored Apr 04, 2016
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In mixed or double mode, don't select devices that don't support double
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  4bd2f9d2
- Merge pull request #1448 from peastman/deterministic · 369eca45
  peastman authored Apr 04, 2016
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Added property to request deterministic forces
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  369eca45
- Merge pull request #1373 from rafwiewiora/forcefield_xml · d19984d6
  peastman authored Apr 04, 2016
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Residue template overloading / User can specify template if multiple match / Refactor XML loading / No multiple gens
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  d19984d6
- Merge pull request #1446 from swails/psffix · 1ffb9e0a
  peastman authored Apr 04, 2016
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Support negative residue numbers in PSF files.
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  1ffb9e0a
- In mixed or double mode, don't select devices that don't support double · 43586789
  peastman authored Apr 04, 2016
  
  43586789
02 Apr, 2016 1 commit
- Support negative residue numbers in PSF files. · eda1ef2b
  Jason Swails authored Apr 02, 2016
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See https://simtk.org/forums/viewtopic.php?f=161&t=6512&p=16820#p16820 for more
information
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  eda1ef2b
30 Mar, 2016 2 commits
- Merge pull request #1444 from peastman/tabulated · f4339363
  peastman authored Mar 30, 2016
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Fixed an error in the earlier fix for tabulated functions with interaction groups
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  f4339363
- Fixed an error in the earlier fix for tabulated functions with interaction groups · 2653817d
  Peter Eastman authored Mar 30, 2016
  
  2653817d
29 Mar, 2016 1 commit
- Added property to request deterministic forces · cddeb60f
  Peter Eastman authored Mar 28, 2016
  
  cddeb60f
28 Mar, 2016 2 commits
- Merge pull request #1442 from peastman/tables · 375a7081
  peastman authored Mar 28, 2016
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Fixed bug using tabulated functions with interaction groups
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  375a7081
- Fixed bug using tabulated functions with interaction groups · 52ed82ec
  Peter Eastman authored Mar 28, 2016
  
  52ed82ec
25 Mar, 2016 2 commits
- Merge pull request #1438 from peastman/manuals · f2e879e0
  peastman authored Mar 25, 2016
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Minor updates to manuals
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  f2e879e0
- Minor updates to manuals · a45599d2
  peastman authored Mar 25, 2016
  
  a45599d2
24 Mar, 2016 2 commits
- Merge pull request #1432 from peastman/swig · 5c2681d4
  peastman authored Mar 24, 2016
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Require SWIG 3.0.5 or later
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  5c2681d4
- Require SWIG 3.0.5 or later · 06818d80
  peastman authored Mar 23, 2016
  
  06818d80
21 Mar, 2016 2 commits
- Merge pull request #1429 from peastman/utf8 · 293d7c6b
  peastman authored Mar 21, 2016
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Removed the UTF-8 header from a file
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  293d7c6b
- Removed the UTF-8 header from a file · fb96746a
  peastman authored Mar 21, 2016
  
  fb96746a
18 Mar, 2016 1 commit
- Merge pull request #1425 from peastman/hetatm · e8ab1faa
  peastman authored Mar 18, 2016
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PDBFile writes HETATM for heterogens
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  e8ab1faa