- class matlantis_features.features.md.ase_integrators.LangevinIntegrator(timestep: float, temperature: float, friction: float = 0.1, fixcm: bool = True, random_seed: int = 0)#
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Bases:
ASEIntegrator
Langevin dynamics integrator generating NVT ensemble, using the ASE backend.
Methods
__init__
(timestep, temperature[, friction, …])Create Langevin dynamics integrator.
create_ase_dynamics
(atoms)Create the ASE’s Dynamics object.
set_temperature
(value)Set the target temperature of integrator.
- __init__(timestep: float, temperature: float, friction: float = 0.1, fixcm: bool = True, random_seed: int = 0) None #
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Create Langevin dynamics integrator.
- Parameters
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timestep (float) – Integration time step in fs unit.
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temperature (float) – Target temperature of the integrator in K unit.
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friction (float, optional) – Friction coefficient in the Langevin equation.
Defaults to 0.1. -
fixcm (bool, optional) – If True, the position and momentum of the center of mass is kept unperturbed.
Defaults to True. -
random_seed (int, optional) – Random number generator’s seed used for the simulation.
Defaults to 0.
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- create_ase_dynamics(atoms: Atoms) Dynamics #
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Create the ASE’s Dynamics object.
- Parameters
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atoms (Atoms) – ASE’s Atoms object containing the system to simulate.
- Returns
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ASE’s Dynamics object.
- Return type
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Dynamics
- set_temperature(value: float) None #
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Set the target temperature of integrator.
If this integrator does not support temperature control,
this method raises the NotImplementedError exception.- Parameters
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value (float) – Temperature in K unit.
Resource Library
matlantis_features.features.md.ase_integrators.LangevinIntegrator