class matlantis_features.features.md.md_integrator_base.MDIntegratorBase(timestep: float)#

Bases: object

Base class for md integrator.

Methods

__init__(timestep)

Initialize an instance.

set_temperature(value)

Set the target temperature of integrator.
__init__(timestep: float) → None#

Initialize an instance.

Parameters

timestep (float) – Integration time step in fs unit.

set_temperature(value: float) → None#

Set the target temperature of integrator.

If this integrator does not support temperature control,
this method raises the NotImplementedError exception.

Parameters

value (float) – Temperature in K unit.