autofragment.multilevel.point_charges

Point charge embedding for electrostatic QM/MM.

This module provides point charge generation and formatting for electrostatic embedding in QM/MM calculations.

Functions

generate_simple_charge_array(coords, ...)	Simple convenience function for generating charge arrays.
get_element_charge(element)	Get default partial charge for an element.

Classes

PointCharge(position, charge[, atom_index, ...])	A point charge for electrostatic embedding.
PointChargeEmbedding([charge_scheme, ...])	Generate and manage point charge arrays for QM/MM.