class matlantis_features.features.md.ase_integrators.VelocityVerletIntegrator(timestep: float)#

Bases: ASEIntegrator

Velocity Verlet integrator using ASE backend.

Methods

__init__(timestep)

Create a Velocity Verlet integrator.

create_ase_dynamics(atoms)

Create the ASE’s Dynamics object.

set_temperature(value)

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

Create a Velocity Verlet integrator.

Parameters

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

create_ase_dynamics(atoms: Atoms) → Dynamics#

Create the ASE’s Dynamics object.

Parameters

atoms (Atoms) – ASE’s Atoms object containing the system to simulate.

Returns

ASE’s Dynamics object.

Return type

Dynamics

set_temperature(value: float) → None#

Set the target temperature of integrator.

This integrator does not support temperature control,
so this method always raises the NotImplementedError exception.

Parameters

value (float) – Temperature in K unit.