- class matlantis_features.features.md.ase_simulation.ASESimulation(system: MDSystemBase, integrator: MDIntegratorBase, estimator_fn: Optional[Callable[[], Estimator]] = None)#
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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 #
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Create MD Simulation object using ASE MD backend.
- Parameters
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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.
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- append_extension(extension: MDExtensionBase, interval: int) None #
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Append extension object.
- Parameters
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extension (MDExtensionBase) – Extension object appended to this simulation.
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interval (int) – Timestep interval to invoke this extension object.
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- run(n_run_steps: int) None #
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Run the MD simulation.
- Parameters
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n_run_steps (int) – Number of simulation steps to be run.
Resource Library
matlantis_features.features.md.ase_simulation.ASESimulation