autofragment.multilevel

Multi-level methods and QM/MM partitioning for autofragment.

This module provides support for multi-layer computational schemes like ONIOM and QM/MM calculations with proper boundary handling.

Modules

assignment	Layer assignment algorithms for multi-level methods.
layers	Computational layer definitions for multi-level methods.
link_atoms	Advanced link atom positioning for QM/MM boundaries.
oniom	ONIOM-style layer specification and input generation.
point_charges	Point charge embedding for electrostatic QM/MM.