Commits · b494be1aa7b0c2e21dcd57c2f442df0644358f17 · tsoc / openmm

15 Oct, 2018 1 commit
- Fixed error using DrudeForce with multiple GPUs · b494be1a
  peastman authored Oct 15, 2018
  
  b494be1a
06 Oct, 2018 2 commits
- Merge pull request #2182 from andysim/posqfix · 76780eef
  peastman authored Oct 06, 2018
```
Fix uninitialized variable when Coulomb terms are missing
```
  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
```
Improved performance on AMD GPUs
```
  6fb038b9
- Merge pull request #2177 from peastman/docs · af08252a
  peastman authored Sep 28, 2018
```
Updated installation instructions
```
  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
```
Fixed bugs in particle parameter offsets
```
  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
```
Fix bug in CUDA LJPME energy without Coulomb terms
```
  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
```
Fixed CUDA compilation error on Windows
```
  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
```
Updates to virtual machine for building 7.3 on Windows
```
  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
```
Dispersion correction is based on default values of offset parameters
```
  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
```
Fix Travis error on Mac
```
  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
```
Implementing Drude polarizable force fields in the CHARMM file parsers
```
  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
```
Fixed overflow when polarizability is 0
```
  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
```
Updated version of CHARMM36
```
  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
```
Avoid unnecessary uploads of global parameters
```
  24552e48
- Merge pull request #2142 from peastman/overflow · 24add559
  peastman authored Aug 10, 2018
```
Fixed stack overflow
```
  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 2 commits
- Merge pull request #2134 from stnma7e/master · f6cbe7d6
  peastman authored Jul 25, 2018
```
minor fix for a NameError in getAtomIndexByName
```
  f6cbe7d6
- Merge pull request #2133 from peastman/atomic · fdb501e3
  peastman authored Jul 25, 2018
```
Replaced gmx_atomic with C++ atomic
```
  fdb501e3