pydft_qmmm.plugins.atom_partition package

Submodules

pydft_qmmm.plugins.atom_partition.atom_partition module

A plugin for performing atom-by-atom system partitioning.

class pydft_qmmm.plugins.atom_partition.atom_partition.AtomPartition(query)

Bases: PartitionPlugin

Partition subsystems atom-by-atom.

Parameters:

query (str) – The VMD-like query representing the group of atoms whose subsystem membership will be determined on an atom-by-atom basis.

generate_partition()

Perform the atom-wise system partitioning.

Return type:

None

modify(calculator)

Modify the functionality of a calculator.

Parameters:

calculator (CompositeCalculator) – The calculator whose functionality will be modified by the plugin.

Return type:

None

Module contents

A sub-package for performing atom-by-atom system partitioning.