Commits · 5dfc1ecbce22d90fa4097d1a919e56b970e9ba2c · tsoc / openmm

16 Mar, 2018 2 commits
- Merge pull request #2022 from peastman/bug · 5dfc1ecb
  peastman authored Mar 16, 2018
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Bug fix
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  5dfc1ecb
- Bug fix · f6c70d6e
  Peter Eastman authored Mar 16, 2018
  
  f6c70d6e
15 Mar, 2018 4 commits
- Merge pull request #2019 from peastman/initgroups · abbb3671
  peastman authored Mar 15, 2018
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Optimized initializing interaction groups
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  abbb3671
- Optimized initializing interaction groups · e7da5c7b
  peastman authored Mar 15, 2018
  
  e7da5c7b
- Merge pull request #2014 from peastman/groups · c89cbcdb
  peastman authored Mar 14, 2018
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CustomNonbondedForce with interaction groups uses neighbor lists
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  c89cbcdb
- Bug fixes · 2df35b4e
  peastman authored Mar 14, 2018
  
  2df35b4e
13 Mar, 2018 5 commits
- Merge pull request #2016 from peastman/nan · c6df2891
  peastman authored Mar 13, 2018
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Fixed uninitialized memory
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  c6df2891
- Attempt at fixing compilation error on CPU OpenCL · eb932433
  peastman authored Mar 13, 2018
  
  eb932433
- Fixed uninitialized memory · 98b4d1b7
  peastman authored Mar 13, 2018
  
  98b4d1b7
- Bug fix to switching function when not computing energy · 5cb31cfa
  peastman authored Mar 13, 2018
  
  5cb31cfa
- Optimized finding duplicate interactions in interaction groups · e4653fb7
  peastman authored Mar 13, 2018
  
  e4653fb7
12 Mar, 2018 2 commits
- CustomNonbondedForce with interaction groups uses neighbor list in CUDA · 7639d0bd
  Peter Eastman authored Mar 12, 2018
  
  7639d0bd
- Merge pull request #2013 from pandegroup/7.2_branch · 2305f05f
  peastman authored Mar 12, 2018
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Merge changes from 7.2.1 into master branch
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  2305f05f
10 Mar, 2018 1 commit
- CustomNonbondedForce with interaction groups uses neighbor list in OpenCL · fb0cc5e7
  peastman authored Mar 09, 2018
  
  fb0cc5e7
07 Mar, 2018 3 commits
- Merge pull request #2008 from sunhwan/master · 69aa6760
  peastman authored Mar 07, 2018
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handles virtual_sites2 and nbfix in gromacs topology
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  69aa6760
- use NotImplementedError for raising exception · 6b4d27e9
  Sunhwan Jo authored Mar 07, 2018
  
  6b4d27e9
- provide error description · 2b2c98c0
  Sunhwan Jo authored Mar 06, 2018
  
  2b2c98c0
06 Mar, 2018 1 commit

Sunhwan Jo authored Mar 06, 2018

- Test system is translated to the origin
- Energy is computed again after updating Gromacs input to reflect no-cutoff option (rcoulomb = rlist = rvdw = 0.0)

0db10f6c

04 Mar, 2018 2 commits
- add test case for virtual site/nbfix · 25e253cf
  Sunhwan Jo authored Mar 04, 2018
  
  25e253cf
- make nbfix test to find the term between same atom types · 1d6bfef4
  Sunhwan Jo authored Mar 04, 2018
  
  1d6bfef4
03 Mar, 2018 4 commits
- Merge pull request #2006 from peastman/version · bbd66275
  peastman authored Mar 03, 2018
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Updated version number to 7.2.1
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  bbd66275
- Updated version number to 7.2.1 · 0c9ce3bd
  peastman authored Mar 03, 2018
  
  0c9ce3bd
- Merge pull request #2005 from peastman/ssbond · f49084fc
  peastman authored Mar 03, 2018
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Regenerated files to fix missing external bonds
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  f49084fc
- Regenerated files to fix missing external bonds · d7d3aa20
  peastman authored Mar 03, 2018
  
  d7d3aa20
02 Mar, 2018 2 commits
- Merge pull request #2004 from peastman/7.2_branch · 6f169809
  peastman authored Mar 02, 2018
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Fix disulfides in Amber14
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  6f169809
- Fix disulfides in Amber14 · 715e69e0
  peastman authored Mar 02, 2018
  
  715e69e0
28 Feb, 2018 1 commit
- Merge pull request #2002 from peastman/7.2_branch · 8bddf3fe
  peastman authored Feb 27, 2018
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Merge changes from 7.2 branch to main branch
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  8bddf3fe
21 Feb, 2018 2 commits
- Merge pull request #1998 from peastman/switch · 0f65de7a
  peastman authored Feb 21, 2018
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Added switchDistance option to ForceField.createSystem()
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  0f65de7a
- Added switchDistance option to ForceField.createSystem() · fea6d6f6
  peastman authored Feb 20, 2018
  
  fea6d6f6
19 Feb, 2018 2 commits
- Merge pull request #1993 from peastman/7.2_branch · 89d08a94
  peastman authored Feb 19, 2018
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Fixed errors in LJ interactions with CHARMM36
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  89d08a94
- Fixes to impropers · 1fc80007
  peastman authored Feb 19, 2018
  
  1fc80007
16 Feb, 2018 2 commits
- Merge pull request #1992 from peastman/arrays · d9756688
  peastman authored Feb 16, 2018
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Simplification to CudaArray and OpenCLArray
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  d9756688
- Yet more Windows fixes · c75dba47
  peastman authored Feb 16, 2018
  
  c75dba47
15 Feb, 2018 3 commits
- Another Windows fix · 1082edbc
  peastman authored Feb 15, 2018
  
  1082edbc
- Fixed errors in LJ interactions with CHARMM36 · 71e3bb7a
  peastman authored Feb 15, 2018
  
  71e3bb7a
- Fixed compilation error on Windows · fe339675
  peastman authored Feb 15, 2018
  
  fe339675
14 Feb, 2018 2 commits
- Finished converting CudaArrays. · 372f1724
  Peter Eastman authored Feb 14, 2018
  
  372f1724
- Continuing to convert CudaArrays. · f15f591b
  Peter Eastman authored Feb 14, 2018
  
  f15f591b
13 Feb, 2018 1 commit
- Merge pull request #1990 from mjschnie/master · 979525c7
  peastman authored Feb 13, 2018
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Fixed an edge case bug for Gyrcuk Radii. 
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  979525c7
12 Feb, 2018 1 commit
- Began converting CudaArrays. · b8c86406
  Peter Eastman authored Feb 12, 2018
  
  b8c86406