Commits · 3848adc6e2fa53d36f38b502bd2006c4b90b7f9f · tsoc / openmm

26 Nov, 2013 1 commit
- Bug fixes to wrapper generation. Implemented wrappers for AMOEBA. · 3848adc6
  peastman authored Nov 25, 2013
  
  3848adc6
22 Nov, 2013 2 commits
- Finished wrappers for main library · 19266648
  peastman authored Nov 22, 2013
  
  19266648
- Implemented generating Fortran wrapper header · a27fd3dc
  peastman authored Nov 21, 2013
  
  a27fd3dc
21 Nov, 2013 3 commits
- Finished C wrapper generation · 3fda9879
  peastman authored Nov 21, 2013
  
  3fda9879
- Merge branch 'master' of https://github.com/peastman/openmm into wrappers · 19b4fc48
  Peter Eastman authored Nov 21, 2013
  
  19b4fc48
- Continuing to reimplement wrapper generation · 772b8a15
  peastman authored Nov 21, 2013
  
  772b8a15
13 Nov, 2013 1 commit
- Fixed errors on OS X 10.9: link against libc++ instead of libstdc++ · c1f64b3f
  peastman authored Nov 13, 2013
  
  c1f64b3f
09 Nov, 2013 1 commit
- Began rewriting C/Fortran wrapper generation to use Doxygen/Python instead of gccxml/XSLT · 81baff51
  peastman authored Nov 08, 2013
  
  81baff51
08 Nov, 2013 1 commit
- Added some missing virtual destructors · 9d207e8d
  peastman authored Nov 08, 2013
  
  9d207e8d
07 Nov, 2013 3 commits
- Fixed compilation errors on OS X 10.9 · 9a26412b
  peastman authored Nov 07, 2013
  
  9a26412b
- Tabulated log(x) to improve GB performance · f39a5545
  peastman authored Nov 07, 2013
  
  f39a5545
- Fixed compilation errors on gcc · 7714f7ff
  peastman authored Nov 07, 2013
  
  7714f7ff
06 Nov, 2013 2 commits
- Improved the geometry of hydroxyls when adding hydrogens · cf80933e
  peastman authored Nov 06, 2013
  
  cf80933e
- Optimizations to CPU version of GBSA · 563914a7
  peastman authored Nov 06, 2013
  
  563914a7
05 Nov, 2013 6 commits
- Merge branch 'master' of https://github.com/peastman/openmm · c6b335e7
  Peter Eastman authored Nov 05, 2013
  
  c6b335e7
- Bug fix to benchmarking script · b1d98917
  peastman authored Nov 05, 2013
  
  b1d98917
- Bug fix to benchmarking script · aae25fd9
  Peter authored Nov 05, 2013
  
  aae25fd9
- Moved benchmarking script into main repository · be0b1ae3
  peastman authored Nov 05, 2013
  
  be0b1ae3
- Merge pull request #205 from peastman/gb · 4cb05183
  peastman authored Nov 04, 2013
```
Created optimized CPU version of GBSAOBCForce
```
  4cb05183
- Minor optimizations to CPU version of GBSAOBCForce · 775866b6
  peastman authored Nov 04, 2013
  
  775866b6
04 Nov, 2013 2 commits
- Created optimized CPU version of GBSAOBCForce · c97ca97b
  peastman authored Nov 04, 2013
  
  c97ca97b
- Bug fixes · 7b608514
  peastman authored Nov 04, 2013
  
  7b608514
01 Nov, 2013 3 commits
- Centralized the forces, positions, and thread pool so they can be shared between kernels · be61ee5b
  peastman authored Nov 01, 2013
  
  be61ee5b
- Merge pull request #200 from rmcgibbo/pgi · 2bc341a1
  peastman authored Oct 31, 2013
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include what you use
```
  2bc341a1
- include what you use · 16978d1f
  Robert McGibbon authored Oct 31, 2013
  
  16978d1f
30 Oct, 2013 7 commits
- Merge pull request #195 from peastman/master · 8e11ed9c
  peastman authored Oct 30, 2013
```
Skip all /internal directories when building Python wrappers.
```
  8e11ed9c
- Skip all /internal directories when building Python wrappers. This allows the... · 521f61ef
  peastman authored Oct 30, 2013
```
Skip all /internal directories when building Python wrappers.  This allows the configuration file to be simplified.
```
  521f61ef
- Merge pull request #193 from peastman/master · 641389f7
  peastman authored Oct 30, 2013
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Minor optimizations to CPU platform: avoid applying periodic boundary conditions unnecessarily
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  641389f7
- Also use the previous optimization with reaction field · 79f064af
  peastman authored Oct 30, 2013
  
  79f064af
- Minor optimizations to CPU platform: avoid applying periodic boundary conditions unnecessarily · 62c64e3c
  peastman authored Oct 30, 2013
  
  62c64e3c
- Merge pull request #191 from peastman/master · eda69200
  peastman authored Oct 30, 2013
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Further improvements to CPU platform
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  eda69200
- Further optimizations to CPU nonbonded force · a69227ca
  peastman authored Oct 30, 2013
  
  a69227ca
29 Oct, 2013 6 commits
- Added a missing dependency on pthreads · 2563e95b
  peastman authored Oct 29, 2013
  
  2563e95b
- Created ThreadPool to simplify parallel code · f3fe550a
  peastman authored Oct 29, 2013
  
  f3fe550a
- Merge pull request #190 from rmcgibbo/typo · 9c656d86
  peastman authored Oct 29, 2013
```
typo
```
  9c656d86
- typo · 6073a3bb
  Robert McGibbon authored Oct 29, 2013
  
  6073a3bb
- Merge pull request #189 from rmcgibbo/fix · d3896922
  peastman authored Oct 28, 2013
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Fix for PR #149
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  d3896922
- Fix · bb259945
  Robert McGibbon authored Oct 28, 2013
  
  bb259945
28 Oct, 2013 1 commit
- Merge pull request #188 from rmcgibbo/fix3 · a6613bf8
  peastman authored Oct 28, 2013
```
#define FLEXBILE by default in gromacstopfile
```
  a6613bf8
26 Oct, 2013 1 commit
- Fix for #151 · 4d363346
  Robert McGibbon authored Oct 26, 2013
  
  4d363346