DFTB workflows
mattwthompson opened this issue · 0 comments
mattwthompson commented
Lots of things to choose from
- Geometry optimization
- Partial charge assignment
- DFTB trajectories
Or any of the above pieced into a workflow with other components (get partial charges from DFTB, combine them with bonded & nonbonded terms from OPLS-AA, go to town)