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  1. 10 Apr, 2014 1 commit
    • Jason Swails's avatar
      Add a couple unittests for CHARMM files. Good thing, too, because they helped · 31f09353
      Jason Swails authored 
      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
  3. 09 Apr, 2014 1 commit