class matlantis_features.features.md.md_extensions.MDExtensionBase#

Bases: object

Base class for the MD extension.

Methods

__init__()

__call__(system, integrator)

Call the MD extension.
__init__()#
__call__(system: ASEMDSystem, integrator: MDIntegratorBase) → None#

Call the MD extension.

Parameters

  • system (ASEMDSystem) – Target system of the MD simulation.

  • integrator (MDIntegratorBase) – Integrator used for the MD simulation.