Commits · 18501459bb4f58eff03638ca61a37601e6fc67fe · tsoc / openmm

04 Jun, 2012 1 commit
- Fixed various bugs that caused energy to come out wrong after per-particle parameters were changed · 18501459
  Peter Eastman authored Jun 04, 2012
  
  18501459
01 Jun, 2012 2 commits
- Moved Hilbert curve code into libraries directory · 233c6a70
  Peter Eastman authored Jun 01, 2012
  
  233c6a70
- Renamed a test case · 5d7c2d18
  Peter Eastman authored Jun 01, 2012
  
  5d7c2d18
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
25 May, 2012 2 commits
- Reduced duplicated code in bonded forces · cb1c6c5d
  Peter Eastman authored May 25, 2012
  
  cb1c6c5d
- Fixed error using PME on CPU · ba3cefdc
  Peter Eastman authored May 25, 2012
  
  ba3cefdc
24 May, 2012 1 commit
- Optimizations to CustomGBForce · 0c4af105
  Peter Eastman authored May 24, 2012
  
  0c4af105
23 May, 2012 1 commit
- Fixed a potential race condition in PME · e7a00c6a
  Peter Eastman authored May 23, 2012
  
  e7a00c6a
11 May, 2012 3 commits
- Fixed bugs in checkpointing · fcdba25c
  Peter Eastman authored May 11, 2012
  
  fcdba25c
- Bug fix to checkpointing · 106dc571
  Peter Eastman authored May 11, 2012
  
  106dc571
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
09 May, 2012 3 commits
- Minor code cleanup · fee4e4dd
  Peter Eastman authored May 09, 2012
  
  fee4e4dd
- Created OpenCL implementation of CustomCompoundBondForce · 0e6cbcea
  Peter Eastman authored May 09, 2012
  
  0e6cbcea
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 May, 2012 4 commits
- A cl::Context only specifies the particular device it is using, not all devices · a4673043
  Peter Eastman authored May 07, 2012
  
  a4673043
- Fixed an error in a test case · 59131379
  Peter Eastman authored May 07, 2012
  
  59131379
- Implemented delta() for custom expressions · 94a31b8d
  Peter Eastman authored May 07, 2012
  
  94a31b8d
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
25 Apr, 2012 1 commit
- Fixed an error that made velocity constraints excessively slow · 43443ca4
  Peter Eastman authored Apr 25, 2012
  
  43443ca4
10 Apr, 2012 1 commit
- Fixed bug in CustomIntegrator computing global parameters · 90a5e2db
  Peter Eastman authored Apr 10, 2012
  
  90a5e2db
05 Apr, 2012 1 commit
- Disable using AMD GPUs on OS X · 50096c2b
  Peter Eastman authored Apr 05, 2012
  
  50096c2b
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

16 Mar, 2012 1 commit
- NonbondedForce sometimes included energy terms that weren't appropriate to the... · 73b4405a
  Peter Eastman authored Mar 16, 2012
```
NonbondedForce sometimes included energy terms that weren't appropriate to the specified force groups
```
  73b4405a
15 Mar, 2012 5 commits
- NonbondedForce sometimes included energy terms that weren't appropriate to the... · 1dffa999
  Peter Eastman authored Mar 15, 2012
```
NonbondedForce sometimes included energy terms that weren't appropriate to the specified force groups
```
  1dffa999
- Fixed error in CMake file · 44608e1c
  Peter Eastman authored Mar 15, 2012
  
  44608e1c
- Fixed compilation warning · c4e8dc27
  Peter Eastman authored Mar 15, 2012
  
  c4e8dc27
- Attempting to fix an error caused by the workaround for a Mac AMD bug · 1f17e08c
  Peter Eastman authored Mar 15, 2012
  
  1f17e08c
- 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 5 commits
- Renamed files to avoid compilation errors on OS X Lion · e852683d
  Peter Eastman authored Mar 14, 2012
  
  e852683d
- AMD support for 64 bit fixed point forces (currently disabled) · a5a7b902
  Peter Eastman authored Mar 14, 2012
  
  a5a7b902
- Added missing virtual destructors · efd4a19a
  Peter Eastman authored Mar 14, 2012
  
  efd4a19a
- Inverse mass was initialized incorrectly · d2fbd46b
  Peter Eastman authored Mar 14, 2012
  
  d2fbd46b
- Removed an unused field · 84b5dc78
  Peter Eastman authored Mar 14, 2012
  
  84b5dc78
02 Mar, 2012 3 commits
- Tony's patch to set number of work groups better on AMD processors · 385c1475
  Peter Eastman authored Mar 02, 2012
  
  385c1475
- Throw exception if the box size is reduced to less than twice the cutoff · 801c43ee
  Peter Eastman authored Mar 02, 2012
  
  801c43ee
- Bug fix · 1bcdd3e2
  Peter Eastman authored Mar 02, 2012
  
  1bcdd3e2
28 Feb, 2012 2 commits
- Made test case slightly more tolerant, since SETTLE can introduce small velocity errors · 7401af02
  Peter Eastman authored Feb 28, 2012
  
  7401af02
- Optimizations to SETTLE · caa4fc5a
  Peter Eastman authored Feb 28, 2012
  
  caa4fc5a