Commits · 1db349e5272aeedfbf37ca2ad250b0a468b73255 · tsoc / openmm

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 2 commits
- Converted WcaDispersionForce to new CUDA platform (not yet fully debugged) · 505c2afe
  Peter Eastman authored Sep 05, 2012
  
  505c2afe
- Mike Garrahan's updates to the Fortran wrappers (see bug 1714) · 1ec69c95
  Peter Eastman authored Sep 05, 2012
  
  1ec69c95
04 Sep, 2012 1 commit
- Optimizations to PME electrostatics kernel · 86573494
  Peter Eastman authored Sep 04, 2012
  
  86573494
02 Sep, 2012 2 commits

Modified calculateElectrostaticPotentialForAtomGridPoint_kernel to apply... · 747dd2bc

Mark Friedrichs authored Sep 02, 2012

Modified calculateElectrostaticPotentialForAtomGridPoint_kernel to apply periodic boundary conditions
Unit test for multipole grid potential changed to system comprised of 216 water molecules;
Tinker potential values now based on PBC

747dd2bc

Removed test for system multipoles that included water molecules and ions and... · 97f5ce05
Mark Friedrichs authored Sep 02, 2012
```
Removed test for system multipoles that included water molecules and ions and replaced w/ system comprised of just water molecules
```
97f5ce05

30 Aug, 2012 2 commits
- Bug fix: an argument was being processed incorrectly · 7b6ca364
  Peter Eastman authored Aug 30, 2012
  
  7b6ca364
- Fixed a race condition · 622e066c
  Peter Eastman authored Aug 30, 2012
  
  622e066c
29 Aug, 2012 3 commits
- Continuing to convert AmoebaMultipoleForce: implemented routines to get system... · 5c071a07
  Peter Eastman authored Aug 29, 2012
```
Continuing to convert AmoebaMultipoleForce: implemented routines to get system multipole moments and potential at grid points.  Some bug fixes.
```
  5c071a07
- Changes to work correctly with the latest version of Doxygen · 97470a7d
  Peter Eastman authored Aug 29, 2012
  
  97470a7d
- Fixed bug where CONECT records were being parsed incorrectly · 84feb016
  Peter Eastman authored Aug 29, 2012
  
  84feb016
28 Aug, 2012 5 commits
- Fixed errors on Intel OpenCL · b8e15090
  Peter Eastman authored Aug 28, 2012
  
  b8e15090
- Fixed compilation error on Windows · e6741413
  Peter Eastman authored Aug 28, 2012
  
  e6741413
- Fixed formatting errors in Doxygen comments. · 16e2b1e3
  Peter Eastman authored Aug 28, 2012
  
  16e2b1e3
- Added a getForces() method to System. Also fixed some formatting errors in Doxygen comments. · 71971ba6
  Peter Eastman authored Aug 28, 2012
  
  71971ba6
- Replaced AmoebaUreyBradleyForce and AmoebaTorsionForce by HarmonicBondForce... · 79e37b50
  Peter Eastman authored Aug 28, 2012
```
Replaced AmoebaUreyBradleyForce and AmoebaTorsionForce by HarmonicBondForce and PeriodicTorsionForce
```
  79e37b50