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jennyfothergill / UFF-foyer

A foyer/gmso xml repo for the Universal Forcefield (UFF)
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Periodic structures #3

Open jennyfothergill opened 4 years ago

jennyfothergill commented 4 years ago

Atom typing with SMARTS is strongly dependent on bonding. Periodic structures will sometimes be "missing" bonds because the bond is to an atom in a different cell. HOW TO FIX?

Hacky workaround: make super cell, add bonds based on distance, type, delete all but middle cell.

jennyfothergill commented 4 years ago

Also hacky-workaround: I added _O and _P types for when not enough bonds are present, but these are not part of UFF!