Commits · d22e94e870f626f573817630222e091650a7b2f9 · tsoc / openmm

28 Aug, 2018 1 commit
- 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
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