Commits · 049db77ba5f8f667cb4d0f34198ebea9a55e3849 · tsoc / openmm

27 Oct, 2018 1 commit
- Merge pull request #2193 from peastman/pmeenergy · 049db77b
  peastman authored Oct 26, 2018
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Possible(?) fix for PME energy error
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  049db77b
26 Oct, 2018 1 commit
- Possible(?) fix for PME energy error · de4c93f8
  Peter Eastman authored Oct 26, 2018
  
  de4c93f8
24 Oct, 2018 2 commits
- Merge pull request #2192 from peastman/uninitialized · 45d91501
  peastman authored Oct 24, 2018
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Fixed a case of uninitialized memory
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  45d91501
- Fixed a case of uninitialized memory · 6bebfc4a
  Peter Eastman authored Oct 24, 2018
  
  6bebfc4a
15 Oct, 2018 2 commits
- Merge pull request #2189 from peastman/drudeparallel · 97840b96
  peastman authored Oct 15, 2018
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Fixed error using DrudeForce with multiple GPUs
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  97840b96
- Fixed error using DrudeForce with multiple GPUs · b494be1a
  peastman authored Oct 15, 2018
  
  b494be1a
10 Oct, 2018 2 commits
- Merge pull request #2187 from peastman/offset · f8dcb728
  peastman authored Oct 10, 2018
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Fixed error in parameter offsets for nonbonded exceptions
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  f8dcb728
- Fixed error in parameter offsets for nonbonded exceptions · d1c6b858
  Peter Eastman authored Oct 10, 2018
  
  d1c6b858
06 Oct, 2018 2 commits
- Merge pull request #2182 from andysim/posqfix · 76780eef
  peastman authored Oct 06, 2018
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Fix uninitialized variable when Coulomb terms are missing
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  76780eef
- Fix OpenCL posq setup with zero charges · 63ea7033
  Andy Simmonett authored Oct 06, 2018
  
  63ea7033
04 Oct, 2018 1 commit
- Fix uninitialized variable when Coulomb terms are missing · 1f2697a1
  Andy Simmonett authored Oct 04, 2018
  
  1f2697a1
28 Sep, 2018 4 commits
- Merge pull request #2179 from peastman/sort2 · 6fb038b9
  peastman authored Sep 28, 2018
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Improved performance on AMD GPUs
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  6fb038b9
- Merge pull request #2177 from peastman/docs · af08252a
  peastman authored Sep 28, 2018
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Updated installation instructions
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  af08252a
- Bug fix · ac236c1b
  peastman authored Sep 28, 2018
  
  ac236c1b
- Improved performance on AMD GPUs · 138ae180
  peastman authored Sep 28, 2018
  
  138ae180
27 Sep, 2018 1 commit
- Updated installation instructions · c03c3fb5
  peastman authored Sep 27, 2018
  
  c03c3fb5
23 Sep, 2018 2 commits
- Merge pull request #2176 from peastman/offsets · 79ba3504
  peastman authored Sep 23, 2018
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Fixed bugs in particle parameter offsets
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  79ba3504
- Fixed bugs in particle parameter offsets · b4c0bf3e
  peastman authored Sep 23, 2018
  
  b4c0bf3e
22 Sep, 2018 1 commit
- Merge pull request #2174 from andysim/mpid · 55332ef2
  peastman authored Sep 22, 2018
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Fix bug in CUDA LJPME energy without Coulomb terms
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  55332ef2
21 Sep, 2018 2 commits
- Fix OpenCL LJPME energy bug · c1025b3f
  Andy Simmonett authored Sep 21, 2018
  
  c1025b3f
- Fix bug in CUDA LJPME energy without Coulomb terms · abe4385f
  Andy Simmonett authored Sep 21, 2018
  
  abe4385f
07 Sep, 2018 2 commits
- Merge pull request #2163 from peastman/uint · eb2f74e0
  peastman authored Sep 07, 2018
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Fixed CUDA compilation error on Windows
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  eb2f74e0
- Fixed CUDA compilation error on Windows · e11ba77d
  Peter Eastman authored Sep 07, 2018
  
  e11ba77d
28 Aug, 2018 2 commits
- Merge pull request #2160 from peastman/win73 · 806c4774
  peastman authored Aug 28, 2018
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Updates to virtual machine for building 7.3 on Windows
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  806c4774
- Updates to virtual machine for building 7.3 on Windows · d22e94e8
  peastman authored Aug 28, 2018
  
  d22e94e8
20 Aug, 2018 2 commits
- Merge pull request #2159 from peastman/dispersion · 10aba26a
  peastman authored Aug 20, 2018
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Dispersion correction is based on default values of offset parameters
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  10aba26a
- Dispersion correction is based on default values of offset parameters · 61b3cd18
  peastman authored Aug 20, 2018
  
  61b3cd18
18 Aug, 2018 1 commit
- Merge pull request #2155 from peastman/travis · aed9eed8
  peastman authored Aug 17, 2018
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Fix Travis error on Mac
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  aed9eed8
17 Aug, 2018 7 commits
- Still trying to get Travis working on Mac · 0bf5ef05
  peastman authored Aug 17, 2018
  
  0bf5ef05
- Still trying to get Travis working on Mac · 24a6f04a
  peastman authored Aug 17, 2018
  
  24a6f04a
- Try installing pytest with pip · d4c5f7a3
  peastman authored Aug 17, 2018
  
  d4c5f7a3
- Try not installing pytest · a444d724
  peastman authored Aug 17, 2018
  
  a444d724
- Fix Travis error on Mac · 76968328
  peastman authored Aug 17, 2018
  
  76968328
- 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