foyer icon indicating copy to clipboard operation
foyer copied to clipboard

Published 20 hours ago • verified publisher icon mosdef-hub

Basic UFF implementation

Open ctk3b opened this issue 7 years ago • 2 comments

ctk3b avatar May 15 '17 19:05 ctk3b

A lot of UFF isn't 12-6. Are you planning to just focus on those that are?

mattwthompson avatar May 15 '17 19:05 mattwthompson

That will be a good starting point. Beyond that the next two priorities will likely be

  1. Get things running in OpenMM with CustomNonbondedForce
  2. Generalize any low hanging fruits in ParmEd's model

Beyond that, we're again running into the much larger issue that will only be resolved with a complete force overhaul/merging of ParmEd/InterMol.

ctk3b avatar May 15 '17 20:05 ctk3b