Commits · 06fe748ab89111681f9c4af232931f279b5fe734 · tsoc / openmm

17 Aug, 2018 2 commits
- Merge pull request #2120 from jing-huang/drude · 06fe748a
  peastman authored Aug 17, 2018
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Implementing Drude polarizable force fields in the CHARMM file parsers
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  06fe748a
- Add excetion parameters into NBThole so all nonbonded forces have identical exclusions. · 31f7f355
  huangj authored Aug 17, 2018
  
  31f7f355
16 Aug, 2018 3 commits
- Merge pull request #2152 from peastman/overflow · a9278f11
  peastman authored Aug 16, 2018
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Fixed overflow when polarizability is 0
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  a9278f11
- Fixed overflow in a second place · 33a2cc3a
  Peter Eastman authored Aug 16, 2018
  
  33a2cc3a
- Fixed overflow when polarizability is 0 · e3df7376
  Peter Eastman authored Aug 16, 2018
  
  e3df7376
15 Aug, 2018 1 commit
- Merge pull request #2149 from peastman/charmm · 3bf82cd8
  peastman authored Aug 14, 2018
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Updated version of CHARMM36
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  3bf82cd8
14 Aug, 2018 1 commit
- Updated version of CHARMM36 · 5eff3083
  peastman authored Aug 14, 2018
  
  5eff3083
10 Aug, 2018 3 commits
- Merge pull request #2144 from peastman/globals · 24552e48
  peastman authored Aug 10, 2018
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Avoid unnecessary uploads of global parameters
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  24552e48
- Merge pull request #2142 from peastman/overflow · 24add559
  peastman authored Aug 10, 2018
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Fixed stack overflow
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  24add559
- Avoid unnecessary uploads of global parameters · 595059ce
  Peter Eastman authored Aug 10, 2018
  
  595059ce
08 Aug, 2018 1 commit
- Fixed stack overflow · 05e816ab
  peastman authored Aug 08, 2018
  
  05e816ab
01 Aug, 2018 1 commit
- Fix an indentation bug, and add a testcase for CHARMM Drude force field. · ba8c16da
  huangj authored Aug 01, 2018
  
  ba8c16da
25 Jul, 2018 4 commits
- Merge pull request #2134 from stnma7e/master · f6cbe7d6
  peastman authored Jul 25, 2018
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minor fix for a NameError in getAtomIndexByName
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  f6cbe7d6
- Merge pull request #2133 from peastman/atomic · fdb501e3
  peastman authored Jul 25, 2018
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Replaced gmx_atomic with C++ atomic
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  fdb501e3
- fix NameError in getAtomIndexByName · e1c200ba
  Sam Delmerico authored Jul 25, 2018
  
  e1c200ba
- Replaced gmx_atomic with C++ atomic · 72bfef12
  peastman authored Jul 25, 2018
  
  72bfef12
24 Jul, 2018 7 commits
- Merge pull request #2132 from peastman/appveyor · e72a4e8c
  peastman authored Jul 24, 2018
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Attempt at fixing AppVeyor (again...)
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  e72a4e8c
- Still trying to fix AppVeyor · 5875d0f6
  peastman authored Jul 24, 2018
  
  5875d0f6
- Still trying to fix AppVeyor · 2b750a70
  peastman authored Jul 24, 2018
  
  2b750a70
- Attempt at fixing AppVeyor (again...) · f5674422
  peastman authored Jul 24, 2018
  
  f5674422
- Merge pull request #2130 from peastman/amoeba · 71e02fa9
  peastman authored Jul 24, 2018
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Minor optimizations to AMOEBA
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  71e02fa9
- Minor optimizations to AMOEBA · 99aa1207
  Peter Eastman authored Jul 24, 2018
  
  99aa1207
- Merge pull request #2129 from peastman/ixn · 756e479c
  peastman authored Jul 24, 2018
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Optimization to custom forces on CPU
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  756e479c
23 Jul, 2018 5 commits
- Optimization to custom forces on CPU · 89f52648
  peastman authored Jul 23, 2018
  
  89f52648
- Merge pull request #2128 from peastman/functions · 2985aaea
  peastman authored Jul 23, 2018
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Optimized CustomCVForce.updateParametersInContext()
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  2985aaea
- Optimized CustomCVForce.updateParametersInContext() · fc79cc94
  peastman authored Jul 23, 2018
  
  fc79cc94
- Merge pull request #2127 from peastman/groups · 21a09873
  peastman authored Jul 23, 2018
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Fixed bug in Python wrapper
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  21a09873
- Fixed bug in Python wrapper · f3437eec
  peastman authored Jul 23, 2018
  
  f3437eec
19 Jul, 2018 1 commit
- Merge pull request #2122 from peastman/updatetable · 5387707d
  peastman authored Jul 19, 2018
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Added CustomCVForce.updateParametersInContext()
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  5387707d
17 Jul, 2018 1 commit
- Added CustomCVForce.updateParametersInContext() · 9e0f5f3d
  peastman authored Jul 17, 2018
  
  9e0f5f3d
16 Jul, 2018 1 commit
- Merge pull request #2121 from peastman/pme · 4885a268
  peastman authored Jul 16, 2018
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Optimizations to PME charge spreading
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  4885a268
13 Jul, 2018 2 commits
- Optimizations to PME in OpenCL · 73760081
  Peter Eastman authored Jul 13, 2018
  
  73760081
- Bug fixes and code simplification · 36b9db84
  Peter Eastman authored Jul 13, 2018
  
  36b9db84
12 Jul, 2018 2 commits
- Merge pull request #2119 from peastman/offsetparams · 38ae2563
  peastman authored Jul 12, 2018
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Global parameters for NonbondedForce are explicitly defined
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  38ae2563
- Optimizations to PME in CUDA · 1b12ede8
  Peter Eastman authored Jul 12, 2018
  
  1b12ede8
11 Jul, 2018 3 commits
- Finish implementing charmm parser for systems with lonepairs and/or with Drude particles. · 234425d1
  huangj authored Jul 12, 2018
  
  234425d1
- Global parameters for NonbondedForce are explicitly defined · dbeb0c22
  peastman authored Jul 11, 2018
  
  dbeb0c22
- Merge pull request #2118 from peastman/bug · dea16a26
  peastman authored Jul 11, 2018
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Bug fix
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  dea16a26
10 Jul, 2018 2 commits
- Bug fix · cb537d57
  Peter Eastman authored Jul 10, 2018
  
  cb537d57
- Update the python api for parsing CHARMM par/top/psf files. · 00e88bff
  huangj authored Jul 10, 2018
  
  00e88bff