Commits · 6d7a47b9c779b81239a65256bddbc6fe1bf58b5a · tsoc / openmm · GitLab

11 May, 2012 3 commits
- Fixed errors in generating wrappers · 6d7a47b9
  Peter Eastman authored May 11, 2012
  
  6d7a47b9
- Bug fix to checkpointing · 106dc571
  Peter Eastman authored May 11, 2012
  
  106dc571
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
10 May, 2012 1 commit
- Fixed errors building wrappers for CustomCompoundBondForce · 8d2074f5
  Peter Eastman authored May 10, 2012
  
  8d2074f5
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 9 commits
- Implemented Modeller.add() and Modeller.delete() · 36fced55
  Peter Eastman authored May 07, 2012
  
  36fced55
- Bonds were being added to the Topology incorrectly · 12ff40ef
  Peter Eastman authored May 07, 2012
  
  12ff40ef
- 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
- Defined a sum() function that works with Quantities. Also fixed a doctest. · c2e05fe8
  Peter Eastman authored May 07, 2012
  
  c2e05fe8
- Implemented delta() for custom expressions · 94a31b8d
  Peter Eastman authored May 07, 2012
  
  94a31b8d
- Eliminated an obsolete CMake variable · 7c836d2d
  Peter Eastman authored May 07, 2012
  
  7c836d2d
- Fixed crash when calling setGlobalVariable() before a Context is created · 9a245d12
  Peter Eastman authored May 07, 2012
  
  9a245d12
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
04 May, 2012 1 commit
- Residue indices for atoms were set incorrectly · 0844f4fe
  Peter Eastman authored May 04, 2012
  
  0844f4fe
26 Apr, 2012 1 commit
- round() not recognized on Windows · ff7931dc
  Mark Friedrichs authored Apr 26, 2012
  
  ff7931dc
25 Apr, 2012 2 commits
- Fixed an error that made velocity constraints excessively slow · 43443ca4
  Peter Eastman authored Apr 25, 2012
  
  43443ca4
- Documentation updates for 4.1. Created new PDFs. · 191bca72
  Peter Eastman authored Apr 25, 2012
  
  191bca72
24 Apr, 2012 1 commit
- Added a StateDataReporter to the Python examples · 7a45cf24
  Peter Eastman authored Apr 24, 2012
  
  7a45cf24
23 Apr, 2012 4 commits
- Reporters check for NaNs or infinities in output · a4bf2ceb
  Peter Eastman authored Apr 23, 2012
  
  a4bf2ceb
- Added tapering function to AMOEBA vdw function; fixed issue w/ zeroing of vdw forces. · 4e480ff6
  Mark Friedrichs authored Apr 23, 2012
  
  4e480ff6
- Set units correctly on Numpy arrays · cb0b20f5
  Peter Eastman authored Apr 23, 2012
  
  cb0b20f5
- Fixed bugs setting up nonbonded and GB forces · c9d7d1e9
  Peter Eastman authored Apr 23, 2012
  
  c9d7d1e9
21 Apr, 2012 1 commit
- Report density in g/mL · ee1ec687
  Peter Eastman authored Apr 21, 2012
  
  ee1ec687
20 Apr, 2012 1 commit
- Mike Garrahan's fix to the Fortran wrapper for getState() · de366ef7
  Peter Eastman authored Apr 20, 2012
  
  de366ef7
15 Apr, 2012 1 commit
- Bug fix for cases where box is not cubic · d407854c
  Mark Friedrichs authored Apr 15, 2012
  
  d407854c
13 Apr, 2012 1 commit
- The wrong path was being used for the OpenMM library · be8774b0
  Peter Eastman authored Apr 13, 2012
  
  be8774b0
12 Apr, 2012 1 commit
- Tolerate errors uninstalling previous versions · b3fe05e9
  Peter Eastman authored Apr 12, 2012
  
  b3fe05e9
11 Apr, 2012 2 commits
- Changed linking instructions to avoid a crash on Linux · 99b0f3bb
  Peter Eastman authored Apr 11, 2012
  
  99b0f3bb
- Minor optimization · f5ccdb60
  Mark Friedrichs authored Apr 11, 2012
  
  f5ccdb60
10 Apr, 2012 1 commit
- Fixed bug in CustomIntegrator computing global parameters · 90a5e2db
  Peter Eastman authored Apr 10, 2012
  
  90a5e2db
09 Apr, 2012 1 commit
- Tweaked the alignment of the atom name in PDB files · 19d92e1d
  Peter Eastman authored Apr 09, 2012
  
  19d92e1d
07 Apr, 2012 1 commit
- Updated version number to 4.1 · bc6e8fa9
  Peter Eastman authored Apr 07, 2012
  
  bc6e8fa9
05 Apr, 2012 4 commits
- Restructured examples directory to better match how it gets installed · baa4dcfd
  Peter Eastman authored Apr 05, 2012
  
  baa4dcfd
- Disable using AMD GPUs on OS X · 50096c2b
  Peter Eastman authored Apr 05, 2012
  
  50096c2b
- Updated documentation to specify CUDA 4.1. Generated new PDFs of manuals. · 4b623f7e
  Peter Eastman authored Apr 05, 2012
  
  4b623f7e
- successive over-relaxation factor changed from 0.70 to 0.55 (latest TINKER valueO · cda5830c
  Mark Friedrichs authored Apr 05, 2012
```
fixed problem w/ storage of PME induced dipoles
```
  cda5830c
04 Apr, 2012 1 commit
- Implement __copy__() and __deepcopy__() for Forces · 681ab7ff
  Peter Eastman authored Apr 04, 2012
  
  681ab7ff