qmmm_pme.plugins.atom_embedding package

Submodules

qmmm_pme.plugins.atom_embedding.atom_embedding module

A module defining the pluggable implementation of the atom-wise embedding algorithm for the QM/MM/PME repository.

class qmmm_pme.plugins.atom_embedding.atom_embedding.AtomEmbedding(atom_embedding_residues)

Bases: QMMMCalculatorPlugin

A Plugin which implements atom-by-atom embedding for a given set of molecules in a System.

Parameters:

atom_embedding_residues (list[str]) – The names of residues on which to apply atom-by-atom electrostatic embedding.

modify(calculator)

Modify the functionality of a QMMMCalculator QMMMCalculator.

Parameters:

calculator (QMMMCalculator) – The QMMMCalculator object to modify with the Plugin.

Return type:

None

Module contents

A sub-package for performing atom-by-atom embedding during a QM/MM calculations