Commits · 2634aa27fce59f1f3d1c3fc270a6328751d8ce70 · tsoc / openmm

31 Jul, 2019 2 commits
- Added CONTRIBUTING and SUPPORT files · 2634aa27
  peastman authored Jul 31, 2019
  
  2634aa27
- 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
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
07 Jun, 2019 1 commit
- Revised how exclusions are computed with PME · da28ce0e
  Peter Eastman authored Jun 07, 2019
  
  da28ce0e
06 Jun, 2019 1 commit
- Support CHARMM psf that contains colinear type of lonepair. · 9924e408
  Jing Huang authored Jun 07, 2019
  
  9924e408
04 Jun, 2019 1 commit
- Merge pull request #2312 from peastman/sqrt · df52ff73
  peastman authored Jun 04, 2019
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Algebraic optimizations
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  df52ff73
03 Jun, 2019 2 commits

Merge pull request #2314 from dprada/dna_amber_names · 5a244b5c
peastman authored Jun 03, 2019
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Adding alternative names of terminal nucleic acids (5' and 3') and atoms H2', H2'', H5' and H5''.
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5a244b5c

Adding alternative names of terminal nucleic acids (5' and 3' as DG5 and DG3).... · a9a7f2cc

Diego Prada authored Jun 03, 2019

Adding alternative names of terminal nucleic acids (5' and 3' as DG5 and DG3). Adding alternative names of atoms H2', H2'', H5' and H5'' for nucleic acids.

a9a7f2cc

01 Jun, 2019 1 commit
- Algebraic optimizations · 0bf7b063
  peastman authored Jun 01, 2019
  
  0bf7b063