pydft_qmmm.plugins.firstatom_partition package

Submodules

pydft_qmmm.plugins.firstatom_partition.firstatom_partition module

A plugin for performing residue-wise system partitioning by first atom.

class pydft_qmmm.plugins.firstatom_partition.firstatom_partition.FirstAtomPartition(query)

Bases: PartitionPlugin

Partition subsystems residue-wise according to first atom coordinate.

Parameters:

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

generate_partition()

Perform the residue-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 group-based first-atom system partitioning.