Commits · bc71de2cc7e17bf6f02225ee0652787f635c7ca7 · tsoc / openmm

18 Oct, 2019 1 commit
- Bug fixes to BAOABLangevinIntegrator · bc71de2c
  Peter Eastman authored Oct 18, 2019
  
  bc71de2c
08 Oct, 2019 2 commits
- CUDA implementation of BAOABLangevinIntegrator · a4bf00ee
  Peter Eastman authored Oct 08, 2019
  
  a4bf00ee
- OpenCL implementation of BAOABLangevinIntegrator · ad7acc66
  peastman authored Oct 08, 2019
  
  ad7acc66
07 Oct, 2019 1 commit
- Reference implementation of BAOABLangevinIntegrator · 6aad09c3
  peastman authored Oct 07, 2019
  
  6aad09c3
04 Oct, 2019 2 commits
- Merge pull request #2418 from peastman/triclinic · e813e19f
  peastman authored Oct 04, 2019
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Fixed error in #2416
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  e813e19f
- Fixed error in #2416 · f144dee2
  Peter Eastman authored Oct 03, 2019
  
  f144dee2
03 Oct, 2019 2 commits
- Merge pull request #2416 from peastman/triclinic · f4080faa
  peastman authored Oct 03, 2019
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Fixed error building neighbor list with triclinic box
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  f4080faa
- Fixed error building neighbor list with triclinic box · 2d7fb355
  Peter Eastman authored Oct 02, 2019
  
  2d7fb355
01 Oct, 2019 2 commits
- Merge pull request #2413 from peastman/context · 509fa77e
  peastman authored Oct 01, 2019
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Make sure correct CUDA context is current
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  509fa77e
- Make sure correct CUDA context is current · 2f6a3569
  Peter Eastman authored Oct 01, 2019
  
  2f6a3569
30 Sep, 2019 4 commits
- Merge pull request #2411 from peastman/units · 5e8265c7
  peastman authored Sep 30, 2019
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Add ability to enforce units on input arguments
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  5e8265c7
- Merge pull request #2412 from jchodera/update-version · 73c70fcc
  peastman authored Sep 30, 2019
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Update version number to 7.5.0
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  73c70fcc
- Update version number to 7.5.0 · 59ab5ad5
  John Chodera authored Sep 30, 2019
  
  59ab5ad5
- Add ability to enforce units on input arguments · c1e5ec2f
  peastman authored Sep 30, 2019
  
  c1e5ec2f
23 Sep, 2019 2 commits
- Merge pull request #2397 from peastman/gbn2 · a9ea2b9b
  peastman authored Sep 23, 2019
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Use correct parameters for nucleic acids with GBn2
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  a9ea2b9b
- Merge pull request #2400 from peastman/random · d51d6011
  peastman authored Sep 23, 2019
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Barostats use checkpointed random number generator
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  d51d6011
20 Sep, 2019 1 commit
- Barostats use checkpointed random number generator · d9c27051
  peastman authored Sep 20, 2019
  
  d9c27051
19 Sep, 2019 1 commit
- Use correct parameters for nucleic acids with GBn2 · 12fa5430
  peastman authored Sep 19, 2019
  
  12fa5430
16 Sep, 2019 1 commit
- Merge pull request #2381 from peastman/nbxmod · e2629476
  peastman authored Sep 16, 2019
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Support all values of NBXMod in CHARMM parameter files
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  e2629476
12 Sep, 2019 6 commits
- Merge pull request #2387 from peastman/cleanup · 7f87c446
  peastman authored Sep 12, 2019
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Minor code cleanup to reference platform
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  7f87c446
- Merge pull request #2388 from peastman/vdw · ba9f33c7
  peastman authored Sep 11, 2019
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Fixed compilation error introduced by #2378
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  ba9f33c7
- Merge branch 'master' into cleanup · 6e306f2c
  peastman authored Sep 11, 2019
  
  6e306f2c
- Added tolerance to another test case · 9bbd4bc6
  Peter Eastman authored Sep 11, 2019
  
  9bbd4bc6
- Added tolerance to a test case · f62a8560
  Peter Eastman authored Sep 11, 2019
  
  f62a8560
- Fixed compilation error introduced by #2378 · 0885a51a
  Peter Eastman authored Sep 11, 2019
  
  0885a51a
11 Sep, 2019 3 commits
- Minor code cleanup to reference platform · eec14ddb
  peastman authored Sep 11, 2019
  
  eec14ddb
- Merge pull request #2378 from leucinw/master · ed569c1d
  peastman authored Sep 10, 2019
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Added the W-H combining rule for AMOEBA+ VdW
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  ed569c1d
- bug fix TestVdw · 31786496
  Chengwen Liu authored Sep 10, 2019
  
  31786496
10 Sep, 2019 8 commits
- Merge pull request #2384 from peastman/maxstep · c2cb6421
  peastman authored Sep 10, 2019
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Added max step size option to variable step size integrators
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  c2cb6421
- bug fix TestReferenceVdwForce · 5dd5e142
  Chengwen Liu authored Sep 10, 2019
  
  5dd5e142
- Updated TestReferenceAmoebaVdwForce.cpp · c701af73
  Chengwen Liu authored Sep 10, 2019
  
  c701af73
- Fixed incorrect method signature · e3f35378
  peastman authored Sep 10, 2019
  
  e3f35378
- Added max step size option to variable step size integrators · 0620a02f
  peastman authored Sep 10, 2019
  
  0620a02f
- fix the combinedEpsilon error · 2e970e9f
  Chengwen Liu authored Sep 10, 2019
  
  2e970e9f
- Merge branch 'master' into master · 8c825676
  Chengwen Liu authored Sep 10, 2019
  
  8c825676
- Merge pull request #2377 from mjschnie/master · 68424035
  peastman authored Sep 10, 2019
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Add Softcore support to AmoebaVdwForce.
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  68424035
05 Sep, 2019 4 commits
- Workaround for limitations of NamedTemporaryFile on Windows · fb3f0677
  peastman authored Sep 05, 2019
  
  fb3f0677
- Support all values of NBXMod in CHARMM parameter files · 0a214970
  peastman authored Sep 05, 2019
  
  0a214970
- Merge pull request #2277 from swails/feature/cuda-docker · 5bc1013f
  peastman authored Sep 05, 2019
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Enable docker for GPU builds
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  5bc1013f
- Use a CPU-only docker image for the CPU stages · 808441b7
  Jason Swails authored Sep 04, 2019
  
  808441b7