Commits · 9865249876112160eed3247b583e28dac05b9aeb · tsoc / openmm

23 Oct, 2014 1 commit
- Fixed CHARMM parser to work with changes to custom GB models · 5bed3590
  Peter Eastman authored Oct 23, 2014
  
  5bed3590
21 Jul, 2014 1 commit
- Add a test for CHARMM NBFIX and import CharmmPSFWarning into the · d978a87d
  Jason Swails authored Jul 21, 2014
```
simtk.openmm.app namespace to allow users to filter that warning out if they
want to.
```
  d978a87d
15 Apr, 2014 1 commit
- Update the CHARMM API to be consistent with the rest of OpenMM. · 895f9a6f
  Jason Swails authored Apr 14, 2014
  
  895f9a6f
10 Apr, 2014 2 commits

Add support for the Amber GB forces. Put in the correct radii determination · c293c198
Jason Swails authored Apr 10, 2014
```
(again, code pulled from ParmEd) and update the tests to include this.
```
c293c198

Add a couple unittests for CHARMM files. Good thing, too, because they helped · 31f09353

Jason Swails authored Apr 09, 2014

pick up some bugs that were not caught in my initial test following the port
from ParmEd.

All 4 tests pass right now, although no periodic systems are being tested.
Currently CHARMM, XPLOR, and VMD tests are all being run (for the same ala-3
system).

Disable implicit solvent tests, since there is no robust radii assignment
routine yet (the radii are stored in the Amber topology file).  I will port my
assignment routine from ParmEd here shortly and then re-enable the GB tests.

31f09353