Commits · 58d2619e095f8ae282fc70e760ba104b8f4b4dbd · tsoc / openmm

28 Feb, 2020 1 commit
- Attempting to get more info from Jenkins · 58d2619e
  Andy Simmonett authored Feb 28, 2020
  
  58d2619e
27 Feb, 2020 14 commits
- Rebase code and update BAOAB naming · b1a8d792
  Andy Simmonett authored Feb 27, 2020
  
  b1a8d792
- Loosen temperature check criteria in DrudeNoseHoover tests · dc5a043c
  Andy Simmonett authored Jan 23, 2020
  
  dc5a043c
- Fix Drude integrator units in API wrappers · ac37b2e7
  Andy Simmonett authored Jan 23, 2020
  
  ac37b2e7
- Fix precision issues in Drude tests · cc6a0ac8
  Andy Simmonett authored Jan 22, 2020
  
  cc6a0ac8
- Update drudeintegrator.h comments · 012f6eb4
  Andy Simmonett authored Jan 22, 2020
  
  012f6eb4
- Reduce threshold for DrudeForce test in mixed/single precision · c1df0025
  Andy Simmonett authored Jan 22, 2020
  
  c1df0025
- Clean up Drude Nose Hoover test · ecbd2066
  Andy Simmonett authored Jan 22, 2020
  
  ecbd2066
- Add initial temperature Drude tests · ae978238
  Andy Simmonett authored Jan 21, 2020
  
  ae978238
- Add helper code to set Drude temperatures, clean up common functionality · 5658bac6
  Andy Simmonett authored Jan 21, 2020
  
  5658bac6
- First steps towards DrudeIntegrator base class · 9f06b047
  Andy Simmonett authored Jan 20, 2020
  
  9f06b047
- Consolidate Drude platform tests · 4a0d763c
  Andy Simmonett authored Jan 16, 2020
  
  4a0d763c
- Fix small bug in Drude velocity assignment · 19914cd4
  Andy Simmonett authored Jan 16, 2020
  
  19914cd4
- Init Drude velocities (relative temp is bad currently) · 456d880f
  Andy Simmonett authored Jan 15, 2020
  
  456d880f
- Delegate temperature initialization to integrators · 6eb9c4f3
  Andy Simmonett authored Jan 09, 2020
  
  6eb9c4f3
26 Feb, 2020 7 commits
- Merge pull request #2580 from peastman/platformindex · a9223eea
  peastman authored Feb 26, 2020
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Improved error checking when specifying an OpenCL device
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  a9223eea
- Improved error checking when specifying an OpenCL device · ec28e11a
  peastman authored Feb 26, 2020
  
  ec28e11a
- 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