Commits · 03a5288d3eabdbf478cc069ebf49e47f50734915 · tsoc / openmm

09 Nov, 2011 3 commits
- Adjustment to cutoff for unit test; also rename TestCudaOBCForce2 to TestCudaGBSAOBCForce2 · 65f9d47e
  Mark Friedrichs authored Nov 09, 2011
  
  65f9d47e
- Added unit tests for nonbonded, OBC, and GBVI forces · 6e837d76
  Mark Friedrichs authored Nov 09, 2011
  
  6e837d76
- Cleanup GBVI code · d8d1e0f3
  Mark Friedrichs authored Nov 09, 2011
  
  d8d1e0f3
07 Nov, 2011 1 commit
- Added OPENMMCUDA_EXPORT to several Cuda platform methods used by free energy plugin · 26a489d5
  Mark Friedrichs authored Nov 07, 2011
  
  26a489d5
03 Nov, 2011 1 commit
- Added volatile keywords to work correctly with CUDA 4.1 · ad2d5c0a
  Peter Eastman authored Nov 03, 2011
  
  ad2d5c0a
25 Oct, 2011 2 commits
- Clean code and several bug fixes to GB/VI and Obc for nonbonded methods w/ cutoffs · b9d12c46
  Mark Friedrichs authored Oct 25, 2011
  
  b9d12c46
- Fix for GB/VI · dbea5152
  Mark Friedrichs authored Oct 25, 2011
  
  dbea5152
09 Aug, 2011 1 commit
- Fixed bugs that caused constraints to fail when some were implemented with... · 192b5c6b
  Peter Eastman authored Aug 09, 2011
```
Fixed bugs that caused constraints to fail when some were implemented with CCMA and some with a different method
```
  192b5c6b
01 Aug, 2011 1 commit
- Update launch mounds for kReduceObcGbsaBornForces_kernel and kReduceGBVIBornForces_kernel · ee87c980
  Mark Friedrichs authored Aug 01, 2011
  
  ee87c980
22 Jul, 2011 1 commit
- addition of OPENMMCUDA_EXPORT for Windows compile · 97c767f8
  Mark Friedrichs authored Jul 22, 2011
  
  97c767f8
15 Jul, 2011 1 commit
- Fixed bug in identifying shake clusters · c14b0b8e
  Peter Eastman authored Jul 15, 2011
  
  c14b0b8e
24 Jun, 2011 1 commit
- Added missing Born radii switching derivative · c1bdee13
  Mark Friedrichs authored Jun 24, 2011
  
  c1bdee13
17 Jun, 2011 5 commits
- Add switch for GB/VI Born radi calculation · 3ed430c5
  Mark Friedrichs authored Jun 17, 2011
  
  3ed430c5
- Update to files corrupted in r2814 · 8ca6650f
  Mark Friedrichs authored Jun 17, 2011
  
  8ca6650f
- Update to files corrupted in r2814 · 150134f3
  Mark Friedrichs authored Jun 17, 2011
  
  150134f3
- Update to files corrupted in r2814 · 9c4717f1
  Mark Friedrichs authored Jun 17, 2011
  
  9c4717f1
- Mods for GB/VI switching of Born radii · a2674e83
  Mark Friedrichs authored Jun 17, 2011
  
  a2674e83
13 Jun, 2011 1 commit
- Fixed bug where angles at 180 degrees would sometimes produce nans · 38839771
  Peter Eastman authored Jun 13, 2011
  
  38839771
27 May, 2011 1 commit
- Optimization to improve cache coherency in charge spreading kernel · 839ab51e
  Peter Eastman authored May 27, 2011
  
  839ab51e
10 May, 2011 1 commit
- Zero force contribution if index i or j > no. particles · 68446fd0
  Mark Friedrichs authored May 10, 2011
  
  68446fd0
28 Mar, 2011 1 commit
- Thread block sizes were initialized incorrectly · 0dd63d02
  Peter Eastman authored Mar 28, 2011
  
  0dd63d02
22 Mar, 2011 1 commit
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
07 Mar, 2011 1 commit
- Only call kCalculateCMAPTorsionForces() if numTorsions > 0 · 5adaa15e
  Mark Friedrichs authored Mar 07, 2011
  
  5adaa15e
05 Mar, 2011 1 commit
- Fixed bugs in CMAPTorsionForce · a84a2997
  Peter Eastman authored Mar 05, 2011
  
  a84a2997
04 Mar, 2011 1 commit
- Fixed bug in shared memory indexing for CustomNonbondedForce · 551eb600
  Peter Eastman authored Mar 04, 2011
  
  551eb600
26 Feb, 2011 1 commit
- Python API wrappers are now part of OpenMM · 65b9d0b6
  Peter Eastman authored Feb 26, 2011
  
  65b9d0b6
23 Feb, 2011 1 commit
- Build universal binaries on OS X · abb19052
  Peter Eastman authored Feb 23, 2011
  
  abb19052
02 Feb, 2011 1 commit
- Thread count for kReduceObcGbsaBornForces_kernel/kReduceGbviBornForces_kernel... · 00874c4a
  Mark Friedrichs authored Feb 02, 2011
```
Thread count for kReduceObcGbsaBornForces_kernel/kReduceGbviBornForces_kernel were too low for some systems/boards
```
  00874c4a
31 Jan, 2011 2 commits
- Simplified constraint code. In the process, this fixed a bug that caused... · b9b7b40d
  Peter Eastman authored Jan 31, 2011
```
Simplified constraint code.  In the process, this fixed a bug that caused bubbles to appear in water when running on Fermi GPUs.
```
  b9b7b40d
- Fix for Born force calculation when cutoffs are applied · a161d091
  Mark Friedrichs authored Jan 31, 2011
  
  a161d091
18 Jan, 2011 1 commit
- Fixed problems on compute level 1.2 GPUs · 81cd9f5f
  Peter Eastman authored Jan 18, 2011
  
  81cd9f5f
13 Jan, 2011 1 commit
- Fixed bug in evaluating tabulated functions · 3c16ceff
  Peter Eastman authored Jan 13, 2011
  
  3c16ceff
28 Oct, 2010 1 commit
- Fixed test cases that were overly strict · d28df828
  Peter Eastman authored Oct 28, 2010
  
  d28df828
13 Oct, 2010 1 commit
- Removed entries that were not needed · e6c19b54
  Mark Friedrichs authored Oct 13, 2010
  
  e6c19b54
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
09 Oct, 2010 2 commits
- Continuing efforts to fix compilation errors under Windows · 06a98e93
  Peter Eastman authored Oct 09, 2010
  
  06a98e93
- Cutoffs/PBC for Vdw force · b8e12104
  Mark Friedrichs authored Oct 09, 2010
  
  b8e12104
07 Oct, 2010 1 commit
- Hopefully fixed compilation errors on Windows · 45b0302d
  Peter Eastman authored Oct 07, 2010
  
  45b0302d
01 Oct, 2010 1 commit
- Revised molecule identification by Cuda platform to allow plugins to specify molecule structure · 640d8f0a
  Peter Eastman authored Oct 01, 2010
  
  640d8f0a
29 Sep, 2010 1 commit
- More cleanup for Windows compilation · 3cae6a22
  Mark Friedrichs authored Sep 29, 2010
  
  3cae6a22