Commits · 4d499572146761ee9e83163665dace3537177dba · tsoc / openmm

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04 Oct, 2011 1 commit
- Cleaned up code · 4d499572
  Mark Friedrichs authored Oct 04, 2011
  
  4d499572
03 Oct, 2011 2 commits
- Replaced references to usage of OBC algorithm for calculating Born radii in... · e9505f5b
  Mark Friedrichs authored Oct 03, 2011
```
Replaced references to usage of OBC algorithm for calculating Born radii in OpenMM/AMOEBA w/ the Grycuk algorithm
```
  e9505f5b
- Turn off diagnostics · cff89c54
  Mark Friedrichs authored Oct 03, 2011
  
  cff89c54
30 Sep, 2011 3 commits
- Replaced calculation of Born radii using OBC algorithm w/ Grycuk algorithm · 25058a77
  Mark Friedrichs authored Sep 30, 2011
```
TorsionTorsion grids reordered, if needed, so that first angle is the 'slow' index
Fixes for MonteCarloBarostat 
```
  25058a77
- Added enforcePeriodicBox flag to RPMDIntegrator::getState() · e772769e
  Peter Eastman authored Sep 30, 2011
  
  e772769e
- Implemented deepcopy for Vec3 · 8b1c12e7
  Peter Eastman authored Sep 30, 2011
  
  8b1c12e7
29 Sep, 2011 1 commit
- Adding AmoebaTorsionTorsionForce test for Reference platform · 1f24260a
  Mark Friedrichs authored Sep 29, 2011
  
  1f24260a
27 Sep, 2011 2 commits
- Removed obsolete comments about energy not being computed on the GPU · f198f53f
  Peter Eastman authored Sep 27, 2011
  
  f198f53f
- Fixed errors in plugin initializers · c9d448c6
  Peter Eastman authored Sep 27, 2011
  
  c9d448c6
23 Sep, 2011 2 commits
- Bug fixes to RPMD · 465e018f
  Peter Eastman authored Sep 23, 2011
  
  465e018f
- Optimized number of work groups · 5ed1d277
  Peter Eastman authored Sep 23, 2011
  
  5ed1d277
22 Sep, 2011 1 commit
- Optimizations to CCMA · 82f9a867
  Peter Eastman authored Sep 22, 2011
  
  82f9a867
21 Sep, 2011 1 commit
- Optimizations to GB · cf4c6d52
  Peter Eastman authored Sep 21, 2011
  
  cf4c6d52
20 Sep, 2011 4 commits
- Added missing getBondedParticles() method · 8b3c38f9
  Mark Friedrichs authored Sep 20, 2011
  
  8b3c38f9
- Added missing getBondedParticles() method · c23d3c05
  Mark Friedrichs authored Sep 20, 2011
  
  c23d3c05
- Added comments · 2c9eed9c
  Mark Friedrichs authored Sep 20, 2011
  
  2c9eed9c
- Fixed RPMD test cases · 15ffd4af
  Peter Eastman authored Sep 20, 2011
  
  15ffd4af
19 Sep, 2011 1 commit
- Minor optimizations to custom forces · 84f5e008
  Peter Eastman authored Sep 19, 2011
  
  84f5e008
16 Sep, 2011 1 commit
- Fixed crash when the neighbor list arrays have been resized · 0ee958fb
  Peter Eastman authored Sep 16, 2011
  
  0ee958fb
14 Sep, 2011 2 commits
- Converted more forces to use OpenCLBondedUtilities · f51a85b9
  Peter Eastman authored Sep 14, 2011
  
  f51a85b9
- Created OpenCLBondedUtilities · 42b9d891
  Peter Eastman authored Sep 14, 2011
  
  42b9d891
12 Sep, 2011 1 commit
- Reduced the number of kernel executions to clear buffers · 9ab32c50
  Peter Eastman authored Sep 12, 2011
  
  9ab32c50
09 Sep, 2011 3 commits
- Fixed error on GPUs with only 16K local memory · 61c50862
  Peter Eastman authored Sep 09, 2011
  
  61c50862
- Minor optimizations to GBSA · 91f3379b
  Peter Eastman authored Sep 09, 2011
  
  91f3379b
- Minor performance optimizations · d2a5b3bb
  Peter Eastman authored Sep 09, 2011
  
  d2a5b3bb
08 Sep, 2011 1 commit
- Optimizations to PME reciprocal space calculation · 592dc5a9
  Peter Eastman authored Sep 08, 2011
  
  592dc5a9
07 Sep, 2011 1 commit
- Optimizations to FFT · c08d8a53
  Peter Eastman authored Sep 07, 2011
  
  c08d8a53
02 Sep, 2011 3 commits
- Additional minor optimizations to PME direct space computation · e85c741b
  Peter Eastman authored Sep 02, 2011
  
  e85c741b
- Using fast approximation for erfc instead of tabulated values · 0e5d3fb1
  Peter Eastman authored Sep 02, 2011
  
  0e5d3fb1
- On Fermi, store forces as 64 bit fixed point and update with atomic... · d9029f61
  Peter Eastman authored Sep 02, 2011
```
On Fermi, store forces as 64 bit fixed point and update with atomic operations.  Also various other minor optimizations.
```
  d9029f61
01 Sep, 2011 1 commit
- Added CL_CALLBACK to errorCallback() for Windows compile · 8ade176c
  Mark Friedrichs authored Sep 01, 2011
  
  8ade176c
26 Aug, 2011 1 commit
- Added callback function to print out internal OpenCL errors · e69b1cca
  Peter Eastman authored Aug 26, 2011
  
  e69b1cca
25 Aug, 2011 1 commit
- getState() in the Python API always computed energy, even if the user didn't ask for it. · f6aef43a
  Peter Eastman authored Aug 25, 2011
  
  f6aef43a
22 Aug, 2011 1 commit
- Fixed another case where the exclusions for CustomGBForce could be handled incorrectly · 84a14401
  Peter Eastman authored Aug 22, 2011
  
  84a14401
19 Aug, 2011 1 commit
- Python wrapper now has a proper Vec3 class that supports math operators · 5f4ed12e
  Peter Eastman authored Aug 19, 2011
  
  5f4ed12e
18 Aug, 2011 5 commits
- Fixed bug when CustomGBForce was told to use exclusions, but didn't have any... · e274d455
  Peter Eastman authored Aug 18, 2011
```
Fixed bug when CustomGBForce was told to use exclusions, but didn't have any exclusions.  (See bug 1519.)
```
  e274d455
- Change suggested by Tony Tye to simplify debugging by including all... · 6ab42996
  Peter Eastman authored Aug 18, 2011
```
Change suggested by Tony Tye to simplify debugging by including all compilation options in the kernel source
```
  6ab42996
- Improvements to FindOpenCL.cmake suggested by Tony Tye · c1f59f8e
  Peter Eastman authored Aug 18, 2011
  
  c1f59f8e
- Fixed bug in clearAutoclearBuffers() · 696d90d5
  Peter Eastman authored Aug 18, 2011
  
  696d90d5
- Fixed bugs in OpenCL RPMD · 7f1da383
  Peter Eastman authored Aug 18, 2011
  
  7f1da383