- 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.
Resource Library
matlantis_features.features.md.ase_integrators.VelocityVerletIntegrator