Commits · 3fe1d32b3b3e9a617f8c538bc74363eb086fcf48 · tsoc / openmm

06 Aug, 2019 6 commits
- Merge pull request #2363 from peastman/radius · 3fe1d32b
  peastman authored Aug 06, 2019
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Fixed Bondi radius for Cl
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  3fe1d32b
- Merge pull request #2362 from j-wags/fix_2360 · fb8c80ad
  peastman authored Aug 06, 2019
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Fix 2360
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  fb8c80ad
- Fixed Bondi radius for Cl · 04436ceb
  peastman authored Aug 06, 2019
  
  04436ceb
- Fix whitespace · beb977ae
  Jeff Wagner authored Aug 06, 2019
  
  beb977ae
- Add test that SA energy=0 when gbsaModel is None · 501fcca4
  Jeff Wagner authored Aug 06, 2019
  
  501fcca4
- set SA energy to 0 if GBSAOBCForce is made w SA=None · 74ef3fee
  Jeff Wagner authored Aug 06, 2019
  
  74ef3fee
05 Aug, 2019 1 commit
- Merge pull request #2354 from peastman/support · bf7aee53
  peastman authored Aug 05, 2019
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Added CONTRIBUTING and SUPPORT files
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  bf7aee53
04 Aug, 2019 2 commits
- Merge pull request #2358 from tallakahath/master · fa43cfd7
  peastman authored Aug 03, 2019
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Support for multiple paths in OPENMM_PLUGIN_DIR
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  fa43cfd7
- Fixed docs for colon/semicolon separated paths · 40a9d051
  Liz Decolvenaere authored Aug 03, 2019
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Fixed the documentation. I should probably go add commentary in a README or something denoting that OPENMM_PLUGIN_DIR can take :'s.
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  40a9d051
01 Aug, 2019 9 commits
- Removing unnecessary sstream import and adding new commentary on loadPluginsFromDirectory() · 62cf58b8
  Elizabeth authored Aug 01, 2019
  
  62cf58b8
- Merge branch 'master' of github.com:pandegroup/openmm · dd027667
  Elizabeth authored Aug 01, 2019
  
  dd027667
- Merge pull request #2357 from peastman/psfbox · 2ff59259
  peastman authored Aug 01, 2019
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Improved API for setting periodic box vectors in CharmmPsfFile
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  2ff59259
- Support for multiple paths in OPENMM_PLUGIN_DIR · 38f4aedb
  Elizabeth authored Aug 01, 2019
  
  38f4aedb
- Improved API for setting periodic box vectors in CharmmPsfFile · 202be04d
  peastman authored Aug 01, 2019
  
  202be04d
- Added link to documentation about creating pull requests · 56dab8e5
  peastman authored Aug 01, 2019
  
  56dab8e5
- 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 4 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
- 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
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