Commits · a3d5f83409fb5c7358bfe478793924ee87610109 · tsoc / openmm

14 Oct, 2012 1 commit
- Reference implementation for AmoebaGeneralizedKirkwoodForce · a3d5f834
  Mark Friedrichs authored Oct 14, 2012
  
  a3d5f834
12 Oct, 2012 2 commits
- Fixed compilation errors and warnings on Windows · 9fd73edf
  Peter Eastman authored Oct 12, 2012
  
  9fd73edf
- Flush the queue after each time step on Windows to reduce UI lag. · 65c389ff
  Peter Eastman authored Oct 12, 2012
  
  65c389ff
10 Oct, 2012 1 commit

OpenCLArray is no longer templatized and doesn't provide a host buffer. This... · 1107aa83

Peter Eastman authored Oct 10, 2012

OpenCLArray is no longer templatized and doesn't provide a host buffer.  This is in preparation for adding mixed/double precision support.

1107aa83

05 Oct, 2012 2 commits
- Fixed performance bug in mixed precision · 5980100d
  Peter Eastman authored Oct 05, 2012
  
  5980100d
- Eliminated mixed precision accumulation for nonbonded forces, which had negligible benefit · b0161939
  Peter Eastman authored Oct 05, 2012
  
  b0161939
04 Oct, 2012 2 commits
- Bug fix · c34bd3b2
  Peter Eastman authored Oct 04, 2012
  
  c34bd3b2
- Finished implementing mixed precision model · 8cda1b79
  Peter Eastman authored Oct 04, 2012
  
  8cda1b79
02 Oct, 2012 1 commit
- Began implementing new mixed precision model that does integration in double... · 9ad85ebd
  Peter Eastman authored Oct 02, 2012
```
Began implementing new mixed precision model that does integration in double precision and force evaluation in single precision
```
  9ad85ebd
30 Sep, 2012 1 commit
- Modified Reference platform of AmoebaVdwForce to handle PBC, cutoffs, tapering... · 7492dc48
  Mark Friedrichs authored Sep 30, 2012
```
Modified Reference platform of AmoebaVdwForce to handle PBC, cutoffs, tapering and dispersion correction
```
  7492dc48
28 Sep, 2012 4 commits
- Removed the word "harmonic" from lots of places it didn't belong, including class and method names · c6ebf6e2
  Peter Eastman authored Sep 28, 2012
  
  c6ebf6e2
- Renamed cuda2 platform to cuda · 58b094ce
  Peter Eastman authored Sep 28, 2012
  
  58b094ce
- Renamed old CUDA platform to cuda-old · 5a25b4ec
  Peter Eastman authored Sep 28, 2012
  
  5a25b4ec
- Bug fixes to amber_file_parser · 7b4f4e79
  Peter Eastman authored Sep 28, 2012
  
  7b4f4e79
27 Sep, 2012 3 commits
- Major cleanup of the AMOEBA API · 1db349e5
  Peter Eastman authored Sep 27, 2012
  
  1db349e5
- Bug fix to using AmoebaVdwForce without a cutoff · a919f305
  Peter Eastman authored Sep 27, 2012
  
  a919f305
- Fixed test cases that used a Context without setting positions · 01269257
  Peter Eastman authored Sep 27, 2012
  
  01269257
25 Sep, 2012 3 commits
- Fixed bug when using multiple Contexts at once · 3d98a96f
  Peter Eastman authored Sep 25, 2012
  
  3d98a96f
- Minor cleanup to simplify code and eliminate unnecessary memory access · 1cb85ba3
  Peter Eastman authored Sep 25, 2012
  
  1cb85ba3
- Bug fixes to AMOEBA kernels · a5640f95
  Peter Eastman authored Sep 25, 2012
  
  a5640f95
24 Sep, 2012 1 commit
- Improvements to test cases · 42ddf5c3
  Peter Eastman authored Sep 24, 2012
  
  42ddf5c3
22 Sep, 2012 1 commit
- Fixed bugs in AMOEBA GK · 3c130a24
  Peter Eastman authored Sep 22, 2012
  
  3c130a24
21 Sep, 2012 3 commits
- Can use OPENMM_CUDA_COMPILER environment variable to set the path to the CUDA compiler · 20e01186
  Peter Eastman authored Sep 21, 2012
  
  20e01186
- Added villin tests for GeneralizedKirkwood · c5b6eca8
  Mark Friedrichs authored Sep 21, 2012
  
  c5b6eca8
- Throw exception if the user tries to compute forces without setting positions first. · 87df7223
  Peter Eastman authored Sep 21, 2012
  
  87df7223
20 Sep, 2012 3 commits
- PDBFile loads all frames in the file. Also fixed a bug. · d8545b79
  Peter Eastman authored Sep 20, 2012
  
  d8545b79
- Implemented surface area term for GK · 04fe2449
  Peter Eastman authored Sep 20, 2012
  
  04fe2449
- Fixed bugs in GK force · f267c51a
  Peter Eastman authored Sep 20, 2012
  
  f267c51a
19 Sep, 2012 1 commit
- Continuing to convert AmoebaGeneralizedKirkwoodForce to new CUDA platform · c2461875
  Peter Eastman authored Sep 19, 2012
  
  c2461875
17 Sep, 2012 2 commits
- Bug fixes to AmoebaGeneralizedKirkwoodForce · 6c0082a5
  Peter Eastman authored Sep 17, 2012
  
  6c0082a5
- Bug fixes to AmoebaGeneralizedKirkwoodForce · ec8b0037
  Peter Eastman authored Sep 17, 2012
  
  ec8b0037
14 Sep, 2012 1 commit
- Continuing to convert AmoebaGeneralizedKirkwoodForce to new CUDA platform · b587b396
  Peter Eastman authored Sep 14, 2012
  
  b587b396
13 Sep, 2012 1 commit
- Began converting AmoebaGeneralizedKirkwoodForce to new CUDA platform · 222378c6
  Peter Eastman authored Sep 13, 2012
  
  222378c6
11 Sep, 2012 1 commit
- Minor cleanup to PME · 235a88e5
  Peter Eastman authored Sep 11, 2012
  
  235a88e5
10 Sep, 2012 2 commits
- Committing FFTWs to work with complex conjugate arrays. Decoupled energy and... · b27a0bd6
  Yutong Zhao authored Sep 10, 2012
```
Committing FFTWs to work with complex conjugate arrays. Decoupled energy and force calculation into two separate kernels.
```
  b27a0bd6
- Release the Python global interpreter lock during expensive operations · 32d3f86d
  Peter Eastman authored Sep 10, 2012
  
  32d3f86d
09 Sep, 2012 1 commit
- Added ACE and NME residues to Amoeba parameter file · 813e8ef6
  Mark Friedrichs authored Sep 09, 2012
  
  813e8ef6
07 Sep, 2012 1 commit
- fixed sigmaEpsilon padding errors. Gets rid of computeNonbonded cuda-memcheck errors · 9fffe6da
  Yutong Zhao authored Sep 07, 2012
  
  9fffe6da
06 Sep, 2012 1 commit
- Fixed bugs in AmoebaWcaDispersionForce · 01235988
  Peter Eastman authored Sep 06, 2012
  
  01235988
05 Sep, 2012 1 commit
- Converted WcaDispersionForce to new CUDA platform (not yet fully debugged) · 505c2afe
  Peter Eastman authored Sep 05, 2012
  
  505c2afe