class matlantis_features.features.md.ase_simulation.ASESimulation(system: MDSystemBase, integrator: MDIntegratorBase, estimator_fn: Optional[Callable[[], Estimator]] = None)#

Bases: MDSimulationBase

MD Simulation object using ASE MD backend.

Methods

__init__(system, integrator[, estimator_fn])

Create MD Simulation object using ASE MD backend.

append_extension(extension, interval)

Append extension object.

run(n_run_steps)

Run the MD simulation.
__init__(system: MDSystemBase, integrator: MDIntegratorBase, estimator_fn: Optional[Callable[[], Estimator]] = None) → None#

Create MD Simulation object using ASE MD backend.

Parameters

  • system (MDSystemBase) – Target system of the MD simulation.
    This object should be a subclass of ASEMDSystem

  • integrator (MDIntegratorBase) – Integrator used for the MD simulation.
    This object should be a subclass of ASEIntegrator.

  • estimator_fn (EstimatorFnType or None, optional) – A factory method to create a custom estimator.
    Please refer Customizing estimator used in matlantis-features for detail.

append_extension(extension: MDExtensionBase, interval: int) → None#

Append extension object.

Parameters

  • extension (MDExtensionBase) – Extension object appended to this simulation.

  • interval (int) – Timestep interval to invoke this extension object.

run(n_run_steps: int) → None#

Run the MD simulation.

Parameters

n_run_steps (int) – Number of simulation steps to be run.