qmmm_pme.plugins.rigid package

Submodules

qmmm_pme.plugins.rigid.rigid module

A module defining the pluggable implementation of the rigid bodies algorithm for the QM/MM/PME repository.

class qmmm_pme.plugins.rigid.rigid.RigidBody

Bases: IntegratorPlugin

A Plugin which implements rigid body dynamics during simulation.

modify(integrator)

Modify the functionality of a Integrator.

Parameters:

integrator (ModifiableIntegrator) – The Integrator object to modify with the Plugin.

Return type:

None

class qmmm_pme.plugins.rigid.rigid.Stationary(stationary_residues)

Bases: IntegratorPlugin

A Plugin which implements stationary residues during simulation.

Parameters:

stationary_residues (list[str]) – The names of residues to hold stationary in the System.

modify(integrator)

Modify the functionality of a Integrator.

Parameters:

integrator (ModifiableIntegrator) – The Integrator object to modify with the Plugin.

Return type:

None

qmmm_pme.plugins.rigid.rigid_utils module

A module containing the core functionality for rigid body dynamics.

Module contents

A sub-package for performing rigid body simulations.