Commits · c08b19ee1f5d1a98820b90f70b37d33738aad689 · tsoc / openmm

20 Feb, 2017 1 commit
- New DMF test, with GROMACS reference inputs, to test the correctness of replacement 1-4 parameters. · c08b19ee
  Andy Simmonett authored Feb 19, 2017
  
  c08b19ee
10 Feb, 2017 1 commit
- Merge pull request #5 from peastman/ljpme · 723074e7
  Andy Simmonett authored Feb 10, 2017
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Created OpenCL implementation of dispersion PME
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  723074e7
08 Feb, 2017 4 commits
- Disable CPU PME when using dispersion PME on OpenCL · 625f6440
  Peter Eastman authored Feb 08, 2017
  
  625f6440
- Disable CPU PME when using dispersion PME · 09d22418
  Peter Eastman authored Feb 08, 2017
  
  09d22418
- Created OpenCL implementation of dispersion PME · 5ef1d4eb
  Peter Eastman authored Feb 08, 2017
  
  5ef1d4eb
- Merge pull request #4 from peastman/ljpme · 46f604a1
  peastman authored Feb 08, 2017
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Revised calculation for dispersion PME grid size
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  46f604a1
07 Feb, 2017 1 commit
- Bug fixes · edfcdec3
  Peter Eastman authored Feb 07, 2017
  
  edfcdec3
03 Feb, 2017 1 commit
- Revised calculation for dispersion PME grid size · 8647eaad
  Peter Eastman authored Feb 03, 2017
  
  8647eaad
01 Feb, 2017 2 commits
- Merge pull request #3 from peastman/ljpme · 52c7e744
  Andy Simmonett authored Feb 01, 2017
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Bug fix to CUDA dispersion PME
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  52c7e744
- Bug fix to CUDA dispersion PME · d326d15d
  Peter Eastman authored Feb 01, 2017
  
  d326d15d
28 Jan, 2017 2 commits
- Merge pull request #2 from peastman/ljpme · 6b586f76
  Andy Simmonett authored Jan 28, 2017
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More updates to dispersion PME
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  6b586f76
- Fixed bug computing B-spline moduli · e94e4d0a
  Peter Eastman authored Jan 27, 2017
  
  e94e4d0a
26 Jan, 2017 4 commits
- Updated documentation for dispersion PME · a9b636aa
  Peter Eastman authored Jan 26, 2017
  
  a9b636aa
- More updates to dispersion PME · c9fcabb5
  Peter Eastman authored Jan 26, 2017
  
  c9fcabb5
- Fixes to dispersion PME · c274f08d
  Peter Eastman authored Jan 26, 2017
  
  c274f08d
- Merge pull request #1 from peastman/ljpme · 3b6925ae
  Andy Simmonett authored Jan 26, 2017
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Cleanup to LJ PME code
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  3b6925ae
25 Jan, 2017 1 commit
- Reduced duplication in the code for Coulomb and LJ PME · f7a102fb
  Peter Eastman authored Jan 25, 2017
  
  f7a102fb
24 Jan, 2017 2 commits
- Cleanup to CUDA dispersion PME code · dbcc494f
  Peter Eastman authored Jan 24, 2017
  
  dbcc494f
- Merge branch 'dpme' of https://github.com/andysim/openmm into ljpme · a9f65649
  Peter Eastman authored Jan 23, 2017
  
  a9f65649
23 Jan, 2017 2 commits
- Merge pull request #1726 from peastman/groupsperiodic · 9567ddb3
  peastman authored Jan 23, 2017
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Fixed bug applying periodic boundary conditions to interaction groups
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  9567ddb3
- Fixed bug applying periodic boundary conditions to interaction groups · 77fc4c17
  Peter Eastman authored Jan 23, 2017
  
  77fc4c17
19 Jan, 2017 2 commits
- Merge branch 'master' of github.com:pandegroup/openmm into dpme · 58b6e3b6
  Andy Simmonett authored Jan 19, 2017
  
  58b6e3b6
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
18 Jan, 2017 2 commits
- Merge pull request #1722 from peastman/vagrant · 02e7a5d6
  peastman authored Jan 18, 2017
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Minor improvements to Vagrant configuration
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  02e7a5d6
- Minor improvements to Vagrant configuration · 00d8068f
  peastman authored Jan 18, 2017
  
  00d8068f
14 Jan, 2017 1 commit
- Merge pull request #1721 from davidlmobley/master · c1dc7ba9
  peastman authored Jan 13, 2017
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Fix handling of scientific notation for field 7 in torsions in certain GROMACS topologies
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  c1dc7ba9
13 Jan, 2017 1 commit
- Fix handling of scientific notation in GROMACS top file for torsion field 7 · 89a564ff
  davidlmobley authored Jan 13, 2017
  
  89a564ff
12 Jan, 2017 2 commits
- Merge pull request #1720 from peastman/docs · 9500f3af
  peastman authored Jan 12, 2017
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Documentation updates for 7.1
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  9500f3af
- Documentation updates for 7.1 · b3ce5343
  peastman authored Jan 12, 2017
  
  b3ce5343
11 Jan, 2017 4 commits
- Merge pull request #1717 from peastman/volatile · 606eacf0
  peastman authored Jan 11, 2017
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Fix for errors on Pascal GPUs
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  606eacf0
- Fix for errors on Pascal GPUs · 5044c12d
  Peter Eastman authored Jan 11, 2017
  
  5044c12d
- Merge pull request #1704 from mpharrigan/travis-cred · d4465cb4
  peastman authored Jan 11, 2017
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Update travis s3 credentials
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  d4465cb4
- Merge pull request #1715 from peastman/nan · 813f60f3
  peastman authored Jan 10, 2017
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Fixed bug in building neighbor list
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  813f60f3
10 Jan, 2017 1 commit
- Fixed bug in building neighbor list · cfa7ab82
  Peter Eastman authored Jan 10, 2017
  
  cfa7ab82
09 Jan, 2017 2 commits
- Merge pull request #1713 from peastman/hydrogens · a55e1e43
  peastman authored Jan 09, 2017
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Avoid adding hydrogens at same location
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  a55e1e43
- Avoid adding hydrogens at same location · 9b45e32e
  peastman authored Jan 09, 2017
  
  9b45e32e
06 Jan, 2017 2 commits
- Merge pull request #1711 from peastman/constraints · 06c82bc0
  peastman authored Jan 06, 2017
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Added more error checking to constraints
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  06c82bc0
- Added more error checking to constraints · adb3cda7
  peastman authored Jan 05, 2017
  
  adb3cda7
05 Jan, 2017 2 commits
- Merge pull request #1709 from peastman/deprecated · a51caf73
  peastman authored Jan 05, 2017
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Fixed deprecation warnings in Python API docs
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  a51caf73
- Fixed deprecation warnings in Python API docs · 8eedf2be
  peastman authored Jan 05, 2017
  
  8eedf2be