Commits · 2df35b4e9a7bc5ca57e8a55db52ce59da2f86c5e · tsoc / openmm

15 Mar, 2018 1 commit
- Bug fixes · 2df35b4e
  peastman authored Mar 14, 2018
  
  2df35b4e
13 Mar, 2018 3 commits
- Attempt at fixing compilation error on CPU OpenCL · eb932433
  peastman authored Mar 13, 2018
  
  eb932433
- Bug fix to switching function when not computing energy · 5cb31cfa
  peastman authored Mar 13, 2018
  
  5cb31cfa
- Optimized finding duplicate interactions in interaction groups · e4653fb7
  peastman authored Mar 13, 2018
  
  e4653fb7
12 Mar, 2018 1 commit
- CustomNonbondedForce with interaction groups uses neighbor list in CUDA · 7639d0bd
  Peter Eastman authored Mar 12, 2018
  
  7639d0bd
10 Mar, 2018 1 commit
- CustomNonbondedForce with interaction groups uses neighbor list in OpenCL · fb0cc5e7
  peastman authored Mar 09, 2018
  
  fb0cc5e7
28 Feb, 2018 1 commit
- Merge pull request #2002 from peastman/7.2_branch · 8bddf3fe
  peastman authored Feb 27, 2018
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Merge changes from 7.2 branch to main branch
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  8bddf3fe
21 Feb, 2018 2 commits
- Merge pull request #1998 from peastman/switch · 0f65de7a
  peastman authored Feb 21, 2018
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Added switchDistance option to ForceField.createSystem()
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  0f65de7a
- Added switchDistance option to ForceField.createSystem() · fea6d6f6
  peastman authored Feb 20, 2018
  
  fea6d6f6
19 Feb, 2018 2 commits
- Merge pull request #1993 from peastman/7.2_branch · 89d08a94
  peastman authored Feb 19, 2018
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Fixed errors in LJ interactions with CHARMM36
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  89d08a94
- Fixes to impropers · 1fc80007
  peastman authored Feb 19, 2018
  
  1fc80007
16 Feb, 2018 2 commits
- Merge pull request #1992 from peastman/arrays · d9756688
  peastman authored Feb 16, 2018
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Simplification to CudaArray and OpenCLArray
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  d9756688
- Yet more Windows fixes · c75dba47
  peastman authored Feb 16, 2018
  
  c75dba47
15 Feb, 2018 3 commits
- Another Windows fix · 1082edbc
  peastman authored Feb 15, 2018
  
  1082edbc
- Fixed errors in LJ interactions with CHARMM36 · 71e3bb7a
  peastman authored Feb 15, 2018
  
  71e3bb7a
- Fixed compilation error on Windows · fe339675
  peastman authored Feb 15, 2018
  
  fe339675
14 Feb, 2018 2 commits
- Finished converting CudaArrays. · 372f1724
  Peter Eastman authored Feb 14, 2018
  
  372f1724
- Continuing to convert CudaArrays. · f15f591b
  Peter Eastman authored Feb 14, 2018
  
  f15f591b
13 Feb, 2018 1 commit
- Merge pull request #1990 from mjschnie/master · 979525c7
  peastman authored Feb 13, 2018
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Fixed an edge case bug for Gyrcuk Radii. 
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  979525c7
12 Feb, 2018 1 commit
- Began converting CudaArrays. · b8c86406
  Peter Eastman authored Feb 12, 2018
  
  b8c86406
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

09 Feb, 2018 1 commit
- More conversion of OpenCLArrays · b33ee3b0
  peastman authored Feb 08, 2018
  
  b33ee3b0
08 Feb, 2018 1 commit
- Convert OpenCLArray to use RAII · d59b0373
  peastman authored Feb 08, 2018
  
  d59b0373
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 1 commit
- Documentation for RMSDForce · 107f4580
  Peter Eastman authored Jan 24, 2018
  
  107f4580