Commits · 202be04d99243e26936909b679246700950b6d8f · tsoc / openmm

01 Aug, 2019 4 commits
- Improved API for setting periodic box vectors in CharmmPsfFile · 202be04d
  peastman authored Aug 01, 2019
  
  202be04d
- Merge pull request #2356 from peastman/autoclear · 37d4b472
  peastman authored Aug 01, 2019
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Fixed error related to autoclear buffers on OpenCL
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  37d4b472
- Fixed error related to autoclear buffers on OpenCL · d0d66f30
  peastman authored Aug 01, 2019
  
  d0d66f30
- Merge pull request #2355 from peastman/insertion · 30d72a5c
  peastman authored Aug 01, 2019
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Fixed errors with residue insertion codes
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  30d72a5c
31 Jul, 2019 3 commits
- Fixed errors with residue insertion codes · 5c8644d8
  peastman authored Jul 31, 2019
  
  5c8644d8
- Merge pull request #2350 from swails/bugfix/2348 · a93a74de
  peastman authored Jul 31, 2019
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Don't parse resid
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  a93a74de
- Merge pull request #2352 from peastman/sampling · 2e86184b
  peastman authored Jul 31, 2019
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Added simulated tempering and metadynamics scripts
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  2e86184b
30 Jul, 2019 2 commits
- Fixed error on Windows · 78804789
  peastman authored Jul 30, 2019
  
  78804789
- Fixed error on Python 2.7 · 5e671019
  peastman authored Jul 30, 2019
  
  5e671019
29 Jul, 2019 3 commits
- Made test case more robust · 09cac167
  peastman authored Jul 29, 2019
  
  09cac167
- Removed unnecessary imports that were causing errors · 5274e2d0
  peastman authored Jul 29, 2019
  
  5274e2d0
- Added description of enhanced sampling methods to manual · c3d58d2d
  peastman authored Jul 29, 2019
  
  c3d58d2d
21 Jul, 2019 1 commit
- Don't parse resid, since we don't do anything with it anyway and it is not... · f3028508
  Jason Swails authored Jul 21, 2019
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Don't parse resid, since we don't do anything with it anyway and it is not required to be an integer.
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  f3028508
12 Jul, 2019 4 commits
- Added test case for simulated tempering · 63b78261
  peastman authored Jul 12, 2019
  
  63b78261
- Added simulated tempering and metadynamics classes · e8a72716
  peastman authored Jul 12, 2019
  
  e8a72716
- Merge pull request #2345 from peastman/vagrant · ec5f7a18
  peastman authored Jul 12, 2019
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Updates to Vagrant VM for building 7.4
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  ec5f7a18
- Updates to Vagrant VM for building 7.4 · af0e4d48
  peastman authored Jul 12, 2019
  
  af0e4d48
05 Jul, 2019 4 commits
- Merge pull request #2341 from peastman/appveyor · ade03d02
  peastman authored Jul 05, 2019
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Trying to get appveyor working again
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  ade03d02
- Trying to get appveyor working again · e85b2b7f
  peastman authored Jul 05, 2019
  
  e85b2b7f
- Merge pull request #2340 from peastman/numpy · 686e68dc
  peastman authored Jul 05, 2019
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Optimized conversion of 1D Numpy array to C++ vector<double>
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  686e68dc
- Optimized conversion of 1D Numpy array to C++ vector<double> · 71b24fad
  peastman authored Jul 05, 2019
  
  71b24fad
01 Jul, 2019 2 commits
- Merge pull request #2336 from peastman/apoa1 · b9a1bee6
  peastman authored Jul 01, 2019
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Install apoa1.pdb
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  b9a1bee6
- Install apoa1.pdb · 99f8c2c1
  peastman authored Jul 01, 2019
  
  99f8c2c1
28 Jun, 2019 1 commit
- Merge pull request #2332 from peastman/energies · 493a2287
  peastman authored Jun 28, 2019
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Fixed bug in CustomIntegrator
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  493a2287
27 Jun, 2019 1 commit
- Fixed bug in CustomIntegrator · 9695c4cf
  Peter Eastman authored Jun 27, 2019
  
  9695c4cf
24 Jun, 2019 2 commits
- Merge pull request #2328 from peastman/offset · a351c396
  peastman authored Jun 24, 2019
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Fixed error applying parameter offsets with CPU platform
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  a351c396
- Fixed error applying parameter offsets with CPU platform · 35b7189c
  Peter Eastman authored Jun 24, 2019
  
  35b7189c
21 Jun, 2019 2 commits
- Merge pull request #2326 from peastman/ppc · d5905f89
  peastman authored Jun 21, 2019
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Fixed error on PPC
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  d5905f89
- Fixed error on PPC · 204a1dcc
  peastman authored Jun 21, 2019
  
  204a1dcc
16 Jun, 2019 3 commits
- Merge pull request #2317 from jing-huang/master · 6e073b48
  peastman authored Jun 16, 2019
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Support CHARMM psf that contains colinear type of lonepair.
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  6e073b48
- Correct the way to compare vector and to do assertAlmostEqual rather than assertEqual. · 75bedabe
  huangj authored Jun 16, 2019
  
  75bedabe
- Specify the .rtf files to be copied from source to staging area. · 3d04a92e
  Jing Huang authored Jun 16, 2019
  
  3d04a92e
15 Jun, 2019 2 commits
- Merge pull request #2322 from peastman/cv · 325fead1
  peastman authored Jun 15, 2019
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CustomCVForce applies ForceInfos from inner context to the outer one
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  325fead1
- Add a test case for the colinear lonepair facility in CHARMM psf parser. · 95711b88
  huangj authored Jun 16, 2019
  
  95711b88
14 Jun, 2019 2 commits
- CustomCVForce applies ForceInfos from inner context to the outer one · ab92c8ed
  Peter Eastman authored Jun 14, 2019
  
  ab92c8ed
- Update the cgenff parameters files in tests/systems from version 3.1 to 4.1 · cbbc7911
  huangj authored Jun 14, 2019
  
  cbbc7911
12 Jun, 2019 1 commit
- Merge pull request #2318 from peastman/exclusions · 0a4867a9
  peastman authored Jun 11, 2019
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Revised how exclusions are computed with PME
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  0a4867a9
11 Jun, 2019 3 commits
- Fixed error on GPUs that don't support 64 bit atomics · de4c9900
  peastman authored Jun 11, 2019
  
  de4c9900
- Fixed race condition · dbbf7c3e
  Peter Eastman authored Jun 11, 2019
  
  dbbf7c3e
- Fixed error with Drude particles · 11dc1eb6
  Peter Eastman authored Jun 11, 2019
  
  11dc1eb6