Commits · bdc250cc31b309c6995aaa94e69896ceb76086aa · tsoc / openmm

26 Feb, 2020 5 commits
- Merge pull request #2577 from peastman/travis · bdc250cc
  peastman authored Feb 26, 2020
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Fix travis build failures
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  bdc250cc
- Attempt at fixing travis · 19574a5a
  peastman authored Feb 26, 2020
  
  19574a5a
- Attempt at fixing travis · 9b25808c
  peastman authored Feb 26, 2020
  
  9b25808c
- Merge pull request #2575 from peastman/chain · f9b6cd5a
  peastman authored Feb 26, 2020
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Improved identification of chain IDs in PDBx/mmCIF files
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  f9b6cd5a
- Merge pull request #2561 from peastman/middle · 6786cc75
  peastman authored Feb 26, 2020
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Converted BAOABLangevinIntegrator to LangevinMiddleIntegrator
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  6786cc75
24 Feb, 2020 4 commits
- Improved identification of chain IDs in PDBx/mmCIF files · 7db5140a
  peastman authored Feb 24, 2020
  
  7db5140a
- Merge pull request #2572 from peastman/hetatm · 3fdc297c
  peastman authored Feb 24, 2020
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PDBxFile marks heterogens with HETATM
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  3fdc297c
- Merge pull request #2570 from peastman/periodicexceptions · 421b8f67
  peastman authored Feb 24, 2020
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NonbondedForce can optionally apply periodic boundary conditions to exceptions
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  421b8f67
- PDBxFile marks heterogens with HETATM · 9025de4d
  peastman authored Feb 24, 2020
  
  9025de4d
21 Feb, 2020 3 commits
- NonbondedForce can optionally apply periodic boundary conditions to exceptions · ae07d525
  peastman authored Feb 21, 2020
  
  ae07d525
- Merge pull request #2569 from z-gong/vvdrude · 36b6caa6
  peastman authored Feb 21, 2020
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fix performance issue when use Drude force with velocity-verlet integrator
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  36b6caa6
- fix performance issue when use Drude force with velocity-verlet integrator · f05e6bbc
  Zheng Gong authored Feb 21, 2020
  
  f05e6bbc
20 Feb, 2020 1 commit
- Merge pull request #2563 from peastman/chains · 40c04f74
  peastman authored Feb 19, 2020
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Add chain break when either auth_asym_id or label_asym_id changes
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  40c04f74
18 Feb, 2020 1 commit
- Add chain break when either auth_asym_id or label_asym_id changes · c8bc7593
  peastman authored Feb 18, 2020
  
  c8bc7593
15 Feb, 2020 2 commits
- Minor fixes to user guide · cc59da1a
  peastman authored Feb 14, 2020
  
  cc59da1a
- Updated documentation on LangevinMiddleIntegrator · 266041c0
  Peter Eastman authored Feb 14, 2020
  
  266041c0
14 Feb, 2020 1 commit
- Renamed BAOABLangevinIntegrator to LangevinMiddleIntegrator · 65ee8fd7
  Peter Eastman authored Feb 14, 2020
  
  65ee8fd7
08 Feb, 2020 1 commit
- Merge pull request #2553 from peastman/index · 484e6b99
  peastman authored Feb 07, 2020
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Fixed incorrect indexing in kernel
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  484e6b99
07 Feb, 2020 1 commit
- Base defines on CUDA version instead of compute capability · c3895fc5
  peastman authored Feb 07, 2020
  
  c3895fc5
06 Feb, 2020 4 commits
- Merge pull request #2557 from peastman/names · f37bdaa2
  peastman authored Feb 06, 2020
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Replace nonstandard atom and residue names when loading PSF files
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  f37bdaa2
- Replace nonstandard atom and residue names when loading PSF files · a52c30a5
  peastman authored Feb 06, 2020
  
  a52c30a5
- Merge pull request #2556 from peastman/switch · fc7382ad
  peastman authored Feb 06, 2020
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Implemented switchDistance option for GromacsTopFile
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  fc7382ad
- Implemented switchDistance option for GromacsTopFile · 683963b2
  peastman authored Feb 06, 2020
  
  683963b2
05 Feb, 2020 1 commit
- Merge pull request #2554 from peastman/constraint · b994ed24
  peastman authored Feb 05, 2020
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Fixed inconsistency between plaforms in constraints with CustomIntegrator
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  b994ed24
04 Feb, 2020 3 commits
- Fixed inconsistency between plaforms in constraints with CustomIntegrator · 1d88314e
  Peter Eastman authored Feb 04, 2020
  
  1d88314e
- Fixed incorrect indexing in kernel · d527f999
  peastman authored Feb 04, 2020
  
  d527f999
- Converted from BAOAB to leapfrog · ba9f6b0a
  Peter Eastman authored Feb 03, 2020
  
  ba9f6b0a
30 Jan, 2020 2 commits
- Merge pull request #2542 from peastman/cldevice · ff555815
  peastman authored Jan 30, 2020
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Catch exception when an OpenCL platform has no devices
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  ff555815
- OpenCLDeviceQuery handles platforms with no devices · 06a2c7c8
  peastman authored Jan 30, 2020
  
  06a2c7c8
29 Jan, 2020 1 commit
- Merge pull request #2544 from peastman/periodic · b7a4960f
  peastman authored Jan 28, 2020
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Fixed error on CPU platform when forces disagree about whether the system is periodic
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  b7a4960f
28 Jan, 2020 3 commits
- Fixed error on CPU platform when forces disagree about whether the system is periodic · b456b980
  peastman authored Jan 28, 2020
  
  b456b980
- Catch exception when an OpenCL platform has no devices · 260627de
  peastman authored Jan 28, 2020
  
  260627de
- Merge pull request #2534 from andysim/azurewin · 45f8c022
  peastman authored Jan 28, 2020
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Windows tests on Azure
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  45f8c022
24 Jan, 2020 1 commit
- Parallelize pytests · 8517401d
  Andy Simmonett authored Jan 23, 2020
  
  8517401d
23 Jan, 2020 4 commits
- Add cython dependency to Azure · d814f0b3
  Andy Simmonett authored Jan 23, 2020
  
  d814f0b3
- Adjust PYTHONPATH again · 15bc0fd6
  Andy Simmonett authored Jan 23, 2020
  
  15bc0fd6
- Echo PYTHONPATH for debugging Azure · 2994bc09
  Andy Simmonett authored Jan 23, 2020
  
  2994bc09
- Add Azure YML for Windows tests · b508b128
  Andy Simmonett authored Jan 23, 2020
  
  b508b128
20 Jan, 2020 1 commit
- Merge pull request #2531 from peastman/params · d1e0ed2d
  peastman authored Jan 20, 2020
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Updated simulation parameters in documentation and examples
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  d1e0ed2d
17 Jan, 2020 1 commit
- Updated simulation parameters in documentation and examples · ad35dab4
  peastman authored Jan 17, 2020
  
  ad35dab4