Commits · 6f92b9bea685936e861cfe6d46aaa5fe28f35daf · tsoc / openmm

22 Mar, 2012 1 commit
- Fixed capitalization of library name · 6f92b9be
  Peter Eastman authored Mar 22, 2012
  
  6f92b9be
21 Mar, 2012 2 commits
- Generate Python wrapper for RPMDIntegrator · a57facb4
  Peter Eastman authored Mar 21, 2012
  
  a57facb4
- Added option to RPMDIntegrator.getState() to specify force groups · 90007de2
  Peter Eastman authored Mar 21, 2012
  
  90007de2
20 Mar, 2012 4 commits
- DCDReporter writes the current periodic box size rather than the original one · 6f6bee35
  Peter Eastman authored Mar 20, 2012
  
  6f6bee35
- Changes to (maybe?) make CMake not look for Java if you aren't building C and Fortran wrappers · 2304af5d
  Peter Eastman authored Mar 20, 2012
  
  2304af5d
- Implemented serialization of virtual sites · c91f4f2e
  Peter Eastman authored Mar 20, 2012
  
  c91f4f2e
- 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 2 commits
- Made constrained energy minimization hopefully more robust · 420fac9c
  Peter Eastman authored Mar 16, 2012
  
  420fac9c
- 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 7 commits
- Fixed error on some platforms · 064bb5e3
  Peter Eastman authored Mar 15, 2012
  
  064bb5e3
- 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
- Python API can specify force groups when requesting a State · ee30f308
  Peter Eastman authored Mar 15, 2012
  
  ee30f308
- 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 8 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 return values · e62a6de6
  Peter Eastman authored Mar 14, 2012
  
  e62a6de6
- 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
- Added missing return values · 15f58f1a
  Peter Eastman authored Mar 14, 2012
  
  15f58f1a
- Fixed a minor mistake in documentation · 60d22019
  Peter Eastman authored Mar 14, 2012
  
  60d22019
13 Mar, 2012 4 commits
- Avoid writing numbers that are too large to fit in the allowed set of columns · 3eb4fe2e
  Peter Eastman authored Mar 13, 2012
  
  3eb4fe2e
- Apply periodic boundary conditions when reporting coordinates · e59e15b2
  Peter Eastman authored Mar 13, 2012
  
  e59e15b2
- Fixed bug where tuples would sometimes turn into lists when changing their units · da9a3547
  Peter Eastman authored Mar 13, 2012
  
  da9a3547
- Fixed bug where tuples would sometimes turn into lists when changing their units · 63909299
  Peter Eastman authored Mar 13, 2012
  
  63909299
06 Mar, 2012 1 commit
- Always update data structs used by local forces · 980280cb
  Mark Friedrichs authored Mar 06, 2012
  
  980280cb
05 Mar, 2012 1 commit
- Improved exception handling: catch any exception, not just OpenMMException · 82159daf
  Peter Eastman authored Mar 05, 2012
  
  82159daf
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 4 commits
- Made test case slightly more tolerant, since SETTLE can introduce small velocity errors · 7401af02
  Peter Eastman authored Feb 28, 2012
  
  7401af02
- API wrappers are marked as depending on the XSLT files that generate them... · 366d10f7
  Peter Eastman authored Feb 28, 2012
```
API wrappers are marked as depending on the XSLT files that generate them (Mike Garrahan's patch to bug 1625).
```
  366d10f7
- Optimizations to SETTLE · caa4fc5a
  Peter Eastman authored Feb 28, 2012
  
  caa4fc5a
- Mike Garrahan's fix to bug 1594 (set and get not working on Fortran arrays) · 5d9219ec
  Peter Eastman authored Feb 28, 2012
  
  5d9219ec
27 Feb, 2012 1 commit
- Allow boxSize argument to be a list or tuple instead of a Vec3 · 0dd32915
  Peter Eastman authored Feb 27, 2012
  
  0dd32915
25 Feb, 2012 1 commit
- Fixed Python wrapper for CustomIntegrator::getPerDofVariable() · d2a6f00c
  Peter Eastman authored Feb 25, 2012
  
  d2a6f00c