- class matlantis_features.features.md.ase_md_system.ASEMDSystem(atoms: Union[Atoms, MatlantisAtoms], step: int = 0, time: float = 0.0)#
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Bases:
MDSystemBase
MD System using ASE backend.
Methods
__init__
(atoms[, step, time])Create MD System using ASE backend.
init_temperature
(temperature[, stationary, …])Initialize the velocities by the Maxwell-Boltzmann distribution of the specified temperature.
- __init__(atoms: Union[Atoms, MatlantisAtoms], step: int = 0, time: float = 0.0)#
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Create MD System using ASE backend.
- Parameters
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atoms (ASEAtoms or MatlantisAtoms) – ASE’s Atoms object representing the simulation system.
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step (int, optional) – How many MD steps have been run before the task. Defaults to 0.
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time (float, optional) – How long time (in fs) has it been simulated before the task. Defaults to 0.0.
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- init_temperature(temperature: float, stationary: bool = False, zero_rotation: bool = False, rng: Optional[RandomState] = None) None #
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Initialize the velocities by the Maxwell-Boltzmann distribution of the specified temperature.
- Parameters
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temperature (float) – Target temperature in K unit.
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stationary (bool, optional) – If True, set the center-of-mass momentum to zero.
Defaults to False. -
zero_rotation (bool, optional) – If True, set the total angular momentum to zero by counteracting rigid rotations.
Defaults to False. -
rng (RandomState or None, optional) – Random number generator to generate the distribution.
If None, the default generator of ASE implementation is used.
Defaults to None.
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Resource Library
matlantis_features.features.md.ase_md_system.ASEMDSystem