Commits · d825e6abd0b0b35cf722c0c5914f463a4da7bfcf · tsoc / openmm

17 Apr, 2014 1 commit
- Modify simulateCharmm.py to require a top and par file. Delete charmm22 files · d825e6ab
  Jason Swails authored Apr 17, 2014
```
to prevent users from actually using them.
```
  d825e6ab
15 Apr, 2014 1 commit
- Update the CHARMM example. · 17b7569a
  Jason Swails authored Apr 14, 2014
  
  17b7569a
09 Apr, 2014 1 commit
- Add some protection against an uncaught exception in the CharmmFile destructor · 20ad26b6
  Jason Swails authored Apr 09, 2014
```
Add a test case and example for running with CHARMM files.
```
  20ad26b6
20 Dec, 2013 1 commit
- Benchmark script did not set OpenCLPrecision correctly · 92b12c5d
  peastman authored Dec 20, 2013
  
  92b12c5d
12 Dec, 2013 1 commit
- Bug fixes to Fortran wrappers · ec5d89d2
  peastman authored Dec 12, 2013
  
  ec5d89d2
05 Dec, 2013 1 commit
- More fixes for problems on OS X 10.9 · 2cd817b4
  peastman authored Dec 04, 2013
  
  2cd817b4
05 Nov, 2013 3 commits
- Bug fix to benchmarking script · b1d98917
  peastman authored Nov 05, 2013
  
  b1d98917
- Bug fix to benchmarking script · aae25fd9
  Peter authored Nov 05, 2013
  
  aae25fd9
- Moved benchmarking script into main repository · be0b1ae3
  peastman authored Nov 05, 2013
  
  be0b1ae3
01 Oct, 2013 1 commit
- intermediate commit, work on virtualsites · 303e0fe3
  Robert McGibbon authored Oct 01, 2013
  
  303e0fe3
21 Aug, 2013 1 commit
- Some example files were not being installed · 8edf13a2
  peastman authored Aug 21, 2013
  
  8edf13a2
20 Aug, 2013 2 commits
- 2to3 fixes for argon-chemical-potential · 260b9598
  Robert McGibbon authored Aug 19, 2013
  
  260b9598
- make testInstallation py2/3 · 443dceb8
  Robert McGibbon authored Aug 19, 2013
  
  443dceb8
19 Jul, 2013 1 commit
- Fixed error that caused testInstallation.py to fail when the GPU was configured in exclusive mode · 2413fd82
  peastman authored Jul 19, 2013
  
  2413fd82
11 Jul, 2013 1 commit
- Reverted testInstallation.py · 7a55f02c
  Lee-Ping Wang authored Jul 11, 2013
  
  7a55f02c
09 Jul, 2013 1 commit
- Begin implementing unit tests for anisotropic barostat. · c85acb36
  Lee-Ping authored Jul 09, 2013
  
  c85acb36
30 Apr, 2013 1 commit
- Fixed example that still depended on the old free energy plugin (see bug 1809) · 4510996e
  Peter Eastman authored Apr 30, 2013
  
  4510996e
17 Apr, 2013 1 commit
- Created simulateGromacs.py example · 5e6d705e
  Peter Eastman authored Apr 17, 2013
  
  5e6d705e
13 Dec, 2012 1 commit
- testInstallation.py is better able to deal with errors · daedcdba
  Peter Eastman authored Dec 13, 2012
  
  daedcdba
24 Apr, 2012 1 commit
- Added a StateDataReporter to the Python examples · 7a45cf24
  Peter Eastman authored Apr 24, 2012
  
  7a45cf24
20 Apr, 2012 1 commit
- Mike Garrahan's fix to the Fortran wrapper for getState() · de366ef7
  Peter Eastman authored Apr 20, 2012
  
  de366ef7
05 Apr, 2012 1 commit
- Restructured examples directory to better match how it gets installed · baa4dcfd
  Peter Eastman authored Apr 05, 2012
  
  baa4dcfd
04 Apr, 2012 1 commit
- Updated which example files get installed · 95aa4823
  Peter Eastman authored Apr 04, 2012
  
  95aa4823
06 Jan, 2012 3 commits
- Minor improvements to test script · ce6af5fd
  Peter Eastman authored Jan 06, 2012
  
  ce6af5fd
- Fixed bug in testInstallation script · 591c5f92
  Peter Eastman authored Jan 06, 2012
  
  591c5f92
- Created testInstallation.py script · 7dfc3aea
  Peter Eastman authored Jan 06, 2012
  
  7dfc3aea
03 Jan, 2012 1 commit
- Python examples only simulate 10,000 time steps instead of 100,000 · 3eff31f2
  Peter Eastman authored Jan 03, 2012
  
  3eff31f2
29 Nov, 2011 1 commit
- John's free energy plugin example · 9f7f9e67
  Mark Friedrichs authored Nov 29, 2011
  
  9f7f9e67
18 Nov, 2011 2 commits
- Updated version number to 4.0 in two files · d5a7dd89
  Peter Eastman authored Nov 18, 2011
  
  d5a7dd89
- Added examples for app · 534fd404
  Peter Eastman authored Nov 18, 2011
  
  534fd404
27 Sep, 2011 1 commit
- Removed obsolete comments about energy not being computed on the GPU · f198f53f
  Peter Eastman authored Sep 27, 2011
  
  f198f53f
29 Jul, 2011 1 commit
- Updated README for 3.1 · a381d94a
  Peter Eastman authored Jul 29, 2011
  
  a381d94a
08 Jul, 2011 2 commits
- Fix for corrupted files · 3dafb4c3
  Mark Friedrichs authored Jul 08, 2011
  
  3dafb4c3
- Update for getState() · bb42a5dd
  Mark Friedrichs authored Jul 08, 2011
  
  bb42a5dd
17 Jun, 2011 1 commit
- Added the enforcePeriodicBox flag to the C and Fortran wrappers · 2b1b486c
  Peter Eastman authored Jun 17, 2011
  
  2b1b486c
31 Mar, 2011 1 commit
- Updated version number and date in README file · 80c4976e
  Peter Eastman authored Mar 31, 2011
  
  80c4976e
15 Jul, 2010 1 commit
- Removed an obsolete comment · 77cdc5f1
  Peter Eastman authored Jul 15, 2010
  
  77cdc5f1
07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
21 Apr, 2010 1 commit
- Install directory now looks much more like actual OpenMM releases. · f7c92bbd
  Christopher Bruns authored Apr 21, 2010
  
  f7c92bbd
12 Sep, 2009 1 commit
- Periodic box size is specified by System rather than NonbondedForce · 15811b7c
  Peter Eastman authored Sep 12, 2009
  
  15811b7c