Commits · f153370752da7cec6922450084c932aceb59628d · tsoc / openmm

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14 Oct, 2013 2 commits
- Tabulate the Ewald scale factor · f1533707
  peastman authored Oct 14, 2013
  
  f1533707
- Fixed a race condition · 9491eb72
  peastman authored Oct 14, 2013
  
  9491eb72
12 Oct, 2013 1 commit
- Do not rebuild the neighbor list every time step · 18f1cd3e
  peastman authored Oct 11, 2013
  
  18f1cd3e
11 Oct, 2013 4 commits
- Direct space nonbonded is multithreaded · b278bb6d
  peastman authored Oct 11, 2013
  
  b278bb6d
- Use optimized PME implementation when available · 3c435fb8
  peastman authored Oct 11, 2013
  
  3c435fb8
- PME works correctly in CPU platform · e22b8f53
  peastman authored Oct 11, 2013
  
  e22b8f53
- Continuing to optimize CPU nonbonded routines · 6b10b909
  peastman authored Oct 11, 2013
  
  6b10b909
10 Oct, 2013 4 commits
- Began creating optimized implementation of direct space nonbonded calculation · 9bc194b9
  peastman authored Oct 10, 2013
  
  9bc194b9
- Separated hardware query functions into a separate file. CPU platform checks... · 50d4f9d0
  peastman authored Oct 10, 2013
```
Separated hardware query functions into a separate file.  CPU platform checks for the correct hardware.
```
  50d4f9d0
- Neighborlist construction is multithreaded. · f4a1847a
  peastman authored Oct 10, 2013
  
  f4a1847a
- More optimizations to neighborlist construction, including SSE intrinsics · 3b3fd578
  peastman authored Oct 09, 2013
  
  3b3fd578
09 Oct, 2013 2 commits
- Optimizations to neighbor list construction · d4d9ce1f
  peastman authored Oct 09, 2013
  
  d4d9ce1f
- Early beginnings of creating an optimized CPU platform · d4a343e2
  peastman authored Oct 09, 2013
  
  d4a343e2
08 Oct, 2013 6 commits
- Merge pull request #159 from peastman/install · 48dc97ba
  peastman authored Oct 08, 2013
```
Python records where OpenMM is installed, so it doesn't need to be specified with environment variables at runtime
```
  48dc97ba
- Made identification of plugin directory slightly more robust · d6d7919d
  peastman authored Oct 08, 2013
  
  d6d7919d
- Merge pull request #164 from peastman/master · 64b39ffd
  peastman authored Oct 08, 2013
```
Lots of code cleanup related to constraints in the reference platform
```
  64b39ffd
- Lots of code cleanup related to constraints in the reference platform · e68df534
  peastman authored Oct 08, 2013
  
  e68df534
- Merge pull request #162 from peastman/master · bf8db55f
  peastman authored Oct 08, 2013
```
Added option to omit PILE thermostat from RPMD
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  bf8db55f
- Added option to omit PILE thermostat from RPMD · 3e36fd7e
  peastman authored Oct 08, 2013
  
  3e36fd7e
07 Oct, 2013 2 commits
- Merge pull request #161 from peastman/master · 1d93120a
  peastman authored Oct 07, 2013
```
Created reference implementation of SETTLE
```
  1d93120a
- Created reference implementation of SETTLE · bb8c2c6f
  peastman authored Oct 07, 2013
  
  bb8c2c6f
02 Oct, 2013 8 commits
- Python records where OpenMM is installed, so it doesn't need to be specified... · a402cf17
  peastman authored Oct 02, 2013
```
Python records where OpenMM is installed, so it doesn't need to be specified with environment variables at runtime
```
  a402cf17
- Merge pull request #156 from rmcgibbo/dmstests · e16ffacd
  peastman authored Oct 02, 2013
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dmstests
```
  e16ffacd
- Merge pull request #158 from rmcgibbo/pdbbug-bugfix · f00953b7
  peastman authored Oct 02, 2013
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Fix to PR #152
```
  f00953b7
- Fix to PR #152 · 25d8559f
  Robert McGibbon authored Oct 01, 2013
  
  25d8559f
- same fix about list(quantity) vs quantity(list) for unitcell dimensions · 45f31654
  Robert McGibbon authored Oct 01, 2013
  
  45f31654
- typo: extra s · 7cbc52ed
  Robert McGibbon authored Oct 01, 2013
  
  7cbc52ed
- Bugfix: dms.positions should be a Quantity(list(Vec3)), not a list(Quantity(Vec3)) · ee1323b9
  Robert McGibbon authored Oct 01, 2013
  
  ee1323b9
- Added unittest and 1 system tests. Includes 1 bugfix to resolving a circular... · 552544ab
  Robert McGibbon authored Oct 01, 2013
```
Added unittest and 1 system tests. Includes 1 bugfix to resolving a circular import and 1 bugfix where dms wasn't creating the topology correctly when the water was specified in different chains
```
  552544ab
01 Oct, 2013 9 commits
- Merge pull request #155 from peastman/master · e0966c78
  peastman authored Oct 01, 2013
```
Ignore constraints that connect two massless particles (feature request 1915)
```
  e0966c78
- Merge pull request #154 from rmcgibbo/dms · d26b1804
  peastman authored Oct 01, 2013
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Create system from Desmond files
```
  d26b1804
- Add provenance · 25ac85a4
  Robert McGibbon authored Oct 01, 2013
  
  25ac85a4
- Fixed bug in previous commit · 622cae17
  peastman authored Oct 01, 2013
  
  622cae17
- Implement virtualsites and better checking of unsupported params/tables · 5a5d8958
  Robert McGibbon authored Oct 01, 2013
  
  5a5d8958
- intermediate commit, work on virtualsites · 303e0fe3
  Robert McGibbon authored Oct 01, 2013
  
  303e0fe3
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
- reorder the exclusion before the pair_12_6_es_term so simplify code · 2c83421c
  Robert McGibbon authored Oct 01, 2013
  
  2c83421c
- Simpler use of quantity · 8244403c
  Robert McGibbon authored Oct 01, 2013
  
  8244403c
30 Sep, 2013 2 commits
- Add a reader and createSystem interface for Desmond dms files · ecd87763
  Robert McGibbon authored Sep 30, 2013
  
  ecd87763
- Merge branch 'master' of github.com:SimTk/openmm · e23c0022
  Robert McGibbon authored Sep 30, 2013
  
  e23c0022