polymerist.mdtools.openfftools.partialcharge.rescharge.interface

Interfaces between residue-charge calculation methods and OpenFF (or other external) tools

Classes

LibraryCharger

Charger class for applying library charges onto residue-mapped Molecules

Module Contents

class polymerist.mdtools.openfftools.partialcharge.rescharge.interface.LibraryCharger[source]

Bases: polymerist.mdtools.openfftools.partialcharge.molchargers.MolCharger

Charger class for applying library charges onto residue-mapped Molecules

charges_by_residue: polymerist.mdtools.openfftools.partialcharge.rescharge.rctypes.ChargesByResidue