Commits · cf8eea87f65cafd92198057f32d976531815e0b0 · tsoc / openmm

10 Feb, 2018 1 commit

Fixed an edge case bug for Gyrcuk Radii. If the radius (ri) of the atom being... · cf8eea87

Michael Schnieders authored Feb 10, 2018

Fixed an edge case bug for Gyrcuk Radii. If the radius (ri) of the atom being descreened is larger than sum of the separation distance (r) and scaled descreening radius (sk), then there is no descreening. This could happen for carbon atom (ri ~= 2) engulfing its bonded hydrogens (sk < 1).

cf8eea87

07 Feb, 2018 9 commits
- Merge pull request #1986 from peastman/error · 44daf269
  peastman authored Feb 07, 2018
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Fixed compilation error in kernel
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  44daf269
- Fixed race condition · de666e30
  peastman authored Feb 07, 2018
  
  de666e30
- Merge pull request #1984 from peastman/cpu · 32400ee5
  peastman authored Feb 07, 2018
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LocalEnergyMinimizer switches to CPU if forces are getting clipped
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  32400ee5
- Merge pull request #1985 from peastman/export · 460b0d4f
  peastman authored Feb 07, 2018
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Added missing Windows exports
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  460b0d4f
- Fixed compilation error in kernel · b849c856
  peastman authored Feb 07, 2018
  
  b849c856
- Merge branch 'master' of https://github.com/SimTk/openmm · 59836b77
  peastman authored Feb 07, 2018
  
  59836b77
- Fixed compilation error on Windows · 4cc77852
  peastman authored Feb 06, 2018
  
  4cc77852
- Merge pull request #1983 from peastman/charge · f769300f
  peastman authored Feb 06, 2018
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Optimization to charge spreading
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  f769300f
- Merge pull request #1982 from peastman/rmsd · 1051acbd
  peastman authored Feb 06, 2018
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Created RMSDForce
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  1051acbd
06 Feb, 2018 1 commit
- Include PME optimization for OpenCL on CPU · a3a17da1
  peastman authored Feb 06, 2018
  
  a3a17da1
02 Feb, 2018 3 commits
- Added missing Windows exports · 1831e58d
  Peter Eastman authored Feb 02, 2018
  
  1831e58d
- Optimization to charge spreading · f2e734dc
  Peter Eastman authored Feb 02, 2018
  
  f2e734dc
- Merge branch 'master' of https://github.com/SimTk/openmm · 99b62b77
  peastman authored Feb 02, 2018
  
  99b62b77
30 Jan, 2018 2 commits
- Merge pull request #1977 from peastman/charmm · f481bd0a
  peastman authored Jan 30, 2018
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Fixes to CHARMM36 force field
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  f481bd0a
- Fixes to CHARMM36 force field · 7f067d28
  peastman authored Jan 30, 2018
  
  7f067d28
26 Jan, 2018 1 commit
- Merge branch 'master' of https://github.com/SimTk/openmm · 893385f1
  peastman authored Jan 26, 2018
  
  893385f1
24 Jan, 2018 5 commits
- Documentation for RMSDForce · 107f4580
  Peter Eastman authored Jan 24, 2018
  
  107f4580
- Optimizations to RMSDForce · 56b199be
  Peter Eastman authored Jan 24, 2018
  
  56b199be
- CUDA implementation of RMSDForce · f4dc3110
  Peter Eastman authored Jan 24, 2018
  
  f4dc3110
- More robust against numerical error · 2855d12e
  Peter Eastman authored Jan 24, 2018
  
  2855d12e
- Implemented serialization for RMSDForce · f6a8d1ea
  Peter Eastman authored Jan 23, 2018
  
  f6a8d1ea
23 Jan, 2018 3 commits
- Fixed problems related to RMSDForce · 9701ed09
  Peter Eastman authored Jan 23, 2018
  
  9701ed09
- Added tests · f08c1426
  peastman authored Jan 23, 2018
  
  f08c1426
- OpenCL implementation of RMSDForce · 6e29cb3f
  peastman authored Jan 23, 2018
  
  6e29cb3f
22 Jan, 2018 1 commit
- Created RMSD force and reference implementation · dcd63214
  peastman authored Jan 22, 2018
  
  dcd63214
19 Jan, 2018 1 commit
- Merge pull request #1974 from agrossfield/master · 30d4a4bb
  peastman authored Jan 19, 2018
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allow the user to skip parameter condensing CHARMM parameters
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  30d4a4bb
18 Jan, 2018 2 commits
- removed default call to condense altogether · 80528f3b
  Alan Grossfield authored Jan 18, 2018
  
  80528f3b
- allow the user to skip parameter condensing · 75b8c17c
  Alan Grossfield authored Jan 18, 2018
  
  75b8c17c
12 Jan, 2018 1 commit
- LocalEnergyMinimizer switches to CPU if forces are getting clipped · 07d005fa
  peastman authored Jan 12, 2018
  
  07d005fa
08 Jan, 2018 2 commits
- Merge pull request #1967 from peastman/ff · 7164109e
  peastman authored Jan 08, 2018
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Added link to openmm-forcefields in the manual
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  7164109e
- Added link to openmm-forcefields in the manual · 914bf967
  peastman authored Jan 08, 2018
  
  914bf967
15 Dec, 2017 1 commit
- Merge pull request #1958 from peastman/windows · 9e73f72b
  peastman authored Dec 15, 2017
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Updated CUDA version in prepare script
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  9e73f72b
14 Dec, 2017 1 commit
- Updated CUDA version in prepare script · ba0a045e
  peastman authored Dec 14, 2017
  
  ba0a045e
12 Dec, 2017 2 commits
- Merge pull request #1957 from peastman/pdb · c0d7a45a
  peastman authored Dec 12, 2017
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Avoid truncating PDB file if the IDs are too long
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  c0d7a45a
- Avoid truncating PDB file if the IDs are too long · baab6f40
  peastman authored Dec 12, 2017
  
  baab6f40
06 Dec, 2017 2 commits
- Merge pull request #1954 from peastman/globalparam · e1971877
  peastman authored Dec 06, 2017
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Improved documentation on how to set parameters
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  e1971877
- Improved documentation on how to set parameters · 46f889dd
  peastman authored Dec 05, 2017
  
  46f889dd
05 Dec, 2017 2 commits
- Merge pull request #1952 from peastman/docs · 357d66d2
  peastman authored Dec 05, 2017
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Documentation updates for 7.2
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  357d66d2
- Documentation updates for 7.2 · 1bcd08d7
  peastman authored Dec 05, 2017
  
  1bcd08d7