> Thank you very much, I'll try that. Just one thing: I understand that
> R.E.D can help with the charges, but what about the
> bonds/angles/dihedrals? Can I combine R.E.D. results to, say,
> antechamber's to get those?
- Equilibrium values for bond & angles: they could come from X-ray structures.
- FF cst for bond & angle: we always adapt them from GAFF or from
rules from the original Cornell et al. FF
- We always re-fit/check key dihedrals from GAFF.
