class matlantis_features.features.md.post_features.rnemd_extension.RNEMDExtension(rnemd_type: str, n_slab: int)#

Bases: MDExtensionBase

Extension class for the reverse non-equilibrium MD simulation.

Methods

__init__(rnemd_type, n_slab)

Initialize an instance.

__call__(system, integrator)

Perform the exchange process of the rNEMD simulation.
__init__(rnemd_type: str, n_slab: int)#

Initialize an instance.

Parameters

  • rnemd_type (str) – Name of the rNEMD calculation type

  • “thermal_conductivity”). ((“viscosity” or) –

  • n_slab (int) – Number of the slabs.

__call__(system: MDSystemBase, integrator: MDIntegratorBase) → None#

Perform the exchange process of the rNEMD simulation.

Parameters

  • system (MDSystemBase) – Target system of the rNEMD simulation.

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