polymerist.mdtools.openfftools.partialcharge.rescharge.redistribution

Strategies for redistribution excess partial charge among residues

Classes

ChargeRedistributionStrategy	Interface for defining how any excess charge should be distributed within residues to ensure a given overall net charge
UniformDistributionStrategy	Simplest possible strategy, distribute any excess charge in a residue according to a uniform distribution (spread evenly)

Module Contents

class polymerist.mdtools.openfftools.partialcharge.rescharge.redistribution.ChargeRedistributionStrategy

Bases: abc.ABC

Interface for defining how any excess charge should be distributed within residues to ensure a given overall net charge

desired_net_charge: float = 0.0

redistributed_charges(base_charges: polymerist.mdtools.openfftools.partialcharge.rescharge.rctypes.ChargeMap, fragment: rdkit.Chem.Mol) → polymerist.mdtools.openfftools.partialcharge.rescharge.rctypes.ChargeMap

Take a map of base charges and a structural fragment for a residue and a desired net charge (typically neutral, i.e. 0) and return a new charge map with the excess/deficit charge distributed in such a way as to make the residue have the desired net charge

class polymerist.mdtools.openfftools.partialcharge.rescharge.redistribution.UniformDistributionStrategy

Bases: ChargeRedistributionStrategy

Simplest possible strategy, distribute any excess charge in a residue according to a uniform distribution (spread evenly)