Commits · d510e164d8e081396797fc2c9cb68c4481183e01 · tsoc / openmm

06 Mar, 2020 2 commits
- Merge pull request #2589 from peastman/runtime · d510e164
  peastman authored Mar 06, 2020
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Prefer runtime compiler over nvcc
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  d510e164
- Prefer runtime compiler over nvcc · 175b74bf
  Peter Eastman authored Mar 05, 2020
  
  175b74bf
04 Mar, 2020 3 commits
- Merge pull request #2527 from andysim/nhcommon · ca4c03c3
  peastman authored Mar 04, 2020
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Convert Nose Hoover integrator to Common plaform
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  ca4c03c3
- Merge pull request #2587 from tristanic/rtld_local · d169badc
  peastman authored Mar 04, 2020
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Switched dlopen flag from RTLD_GLOBAL to RTLD_LOCAL
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  d169badc
- Switched dlopen flag from RTLD_GLOBAL to RTLD_LOCAL · cbdb2736
  tic20 authored Mar 04, 2020
  
  cbdb2736
28 Feb, 2020 5 commits
- Response to an excellent catch by @peastman · 2270a28a
  Andy Simmonett authored Feb 28, 2020
  
  2270a28a
- Attempt to apply KE computation optimization and corresponding fix from #2524 · 90f0d823
  Andy Simmonett authored Feb 27, 2020
  
  90f0d823
- Remove OpenCL kernels · 61a248ca
  Andy Simmonett authored Feb 27, 2020
  
  61a248ca
- Remove CUDA kernels · 5adf0871
  Andy Simmonett authored Feb 27, 2020
  
  5adf0871
- Fix Drude NHC for common platform · a141f79e
  Andy Simmonett authored Feb 27, 2020
  
  a141f79e
27 Feb, 2020 1 commit
- Fix common NHC thermostat. Drude still broken · 0bc5c22e
  Andy Simmonett authored Feb 27, 2020
  
  0bc5c22e
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
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