Commits · f46b22dab304fbc21638a61ee49a4a3dacc71f4f · tsoc / openmm

23 Jun, 2014 1 commit
- Committed updated Makefile and doxyfile. (These don't need to be in here.) · f46b22da
  John Chodera (MSKCC) authored Jun 22, 2014
  
  f46b22da
03 Jun, 2014 1 commit
- Where did this input.inpcrd file come from? There was an extra space between · d2d2cecb
  Jason Swails authored Jun 03, 2014
```
the 3rd and 4th columns, making it an invalid Amber inpcrd file (which the new
parser cannot handle).
```
  d2d2cecb
18 Apr, 2014 1 commit

Add the parameter/RTF files back for the examples. Put a note in · cc97a0ba

Jason Swails authored Apr 18, 2014

simulateCharmm.py to use the latest force fields. This is what CHARMM does for
their own tutorials, so this is fine.

cc97a0ba

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
14 Apr, 2014 2 commits
- Undo changes. · f755a61a
  John Chodera (MSKCC) authored Apr 14, 2014
  
  f755a61a
- Removed fiels that didn't below. · ab41f844
  John Chodera (MSKCC) authored Apr 14, 2014
  
  ab41f844
12 Apr, 2014 2 commits
- Undid an erroneous commit. · 2668d4ba
  John Chodera (MSKCC) authored Apr 12, 2014
  
  2668d4ba
- Undid some debug info. · 38db8fb1
  John Chodera (MSKCC) authored Apr 12, 2014
  
  38db8fb1
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 1 commit
- Fix for corrupted files · 3dafb4c3
  Mark Friedrichs authored Jul 08, 2011
  
  3dafb4c3