Commits · 4bc723ab49698da85d0a5d6899a19e8db9f19c7a · tsoc / openmm

06 Jun, 2012 2 commits
- Implemented updateParametersInContext() for seven more Force classes · 4bc723ab
  Peter Eastman authored Jun 06, 2012
  
  4bc723ab
- Implemented updateParametersInContext() for GBSAOBCForce · b5e2a951
  Peter Eastman authored Jun 06, 2012
  
  b5e2a951
01 Jun, 2012 1 commit
- Moved Hilbert curve code into libraries directory · 233c6a70
  Peter Eastman authored Jun 01, 2012
  
  233c6a70
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
23 May, 2012 1 commit
- Fixed a potential race condition in PME · e7a00c6a
  Peter Eastman authored May 23, 2012
  
  e7a00c6a
11 May, 2012 1 commit
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
28 Mar, 2012 1 commit
- Reciprocal space force group defaults to "same as direct space force group" · 5b5e2cb6
  Peter Eastman authored Mar 28, 2012
  
  5b5e2cb6
20 Mar, 2012 1 commit
- Tolerate round-off error when checking the box size against the cutoff distance · 56766760
  Peter Eastman authored Mar 20, 2012
  
  56766760
19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf

15 Mar, 2012 1 commit
- Eliminated having CMake run programs to check for CUDA and OpenCL compatible... · 94fe05c2
  Peter Eastman authored Mar 15, 2012
```
Eliminated having CMake run programs to check for CUDA and OpenCL compatible GPUs.  They mostly just caused problems.
```
  94fe05c2
14 Mar, 2012 1 commit
- Renamed files to avoid compilation errors on OS X Lion · e852683d
  Peter Eastman authored Mar 14, 2012
  
  e852683d
02 Mar, 2012 1 commit
- Throw exception if the box size is reduced to less than twice the cutoff · 801c43ee
  Peter Eastman authored Mar 02, 2012
  
  801c43ee
14 Feb, 2012 2 commits
- OpenCL implementation of multiple time step integrators · 91247209
  Peter Eastman authored Feb 14, 2012
  
  91247209
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
31 Jan, 2012 2 commits
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
27 Jan, 2012 1 commit
- Renamed math functions in Cuda kernels to single-precision equivalent [cos() -> cosf()] · 470c9b7f
  Mark Friedrichs authored Jan 27, 2012
  
  470c9b7f
26 Jan, 2012 1 commit
- Tony's changes to error handling in the CUDA platform so it throws exceptions... · 55081e21
  Peter Eastman authored Jan 26, 2012
```
Tony's changes to error handling in the CUDA platform so it throws exceptions instead of calling exit()
```
  55081e21
15 Dec, 2011 1 commit
- Memory leak fix · e9c5ab17
  Mark Friedrichs authored Dec 15, 2011
  
  e9c5ab17
08 Dec, 2011 2 commits
- Mod to diagnostic output · c306d802
  Mark Friedrichs authored Dec 08, 2011
  
  c306d802
- Fix for case where r=S · fefc9294
  Mark Friedrichs authored Dec 08, 2011
  
  fefc9294
23 Nov, 2011 2 commits
- Added copyright · 2b508482
  Mark Friedrichs authored Nov 23, 2011
```
Removed debugging code
```
  2b508482
- Edits to remove some VC9 warnings · 36762962
  Mark Friedrichs authored Nov 23, 2011
  
  36762962
17 Nov, 2011 1 commit
- Fix for force copy · 3c45b7ca
  Mark Friedrichs authored Nov 17, 2011
  
  3c45b7ca
15 Nov, 2011 2 commits
- By default, use OpenCL instead of CUDA · b9c09b79
  Peter Eastman authored Nov 15, 2011
  
  b9c09b79
- Minor changes to work under CUDA 4.1 · 0f83a741
  Peter Eastman authored Nov 15, 2011
  
  0f83a741
14 Nov, 2011 1 commit
- Bug fix for GBVI force · db8b58e3
  Mark Friedrichs authored Nov 14, 2011
  
  db8b58e3
11 Nov, 2011 1 commit
- Update to nonbonded and implicit solvent tests · 38c2015e
  Mark Friedrichs authored Nov 11, 2011
  
  38c2015e
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