- class matlantis_features.features.md.ase_integrators.NPTBerendsenIntegrator(timestep: float, temperature: float, pressure: float, taut: float = 500, taup: float = 1000, compressibility: float = 67.2, fixcm: bool = True)#
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Bases:
ASEIntegrator
Berendsen thermo/barostat integrator generating NPT ensemble, using the ASE backend.
Methods
__init__
(timestep, temperature, pressure[, …])Create Berendsen thermo/barostat 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, pressure: float, taut: float = 500, taup: float = 1000, compressibility: float = 67.2, fixcm: bool = True)#
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Create Berendsen thermo/barostat 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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pressure (float) – Target pressure of the integrator in atomic units (eV/Angstrom^3).
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taut (float, optional) – Time constant for Berendsen temperature coupling in fs. Defaults to 500 fs.
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taup (float, optional) – Time constant for Berendsen pressure coupling. Defaults to 1 ps.
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compressibility (float, optional) – The compressibility of the material, in atomic units (Angstrom^3/eV).
Defaults to 67.2. -
fixcm (bool, optional) – If True, the position and momentum of the center of mass is kept unperturbed.
Defaults to True.
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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.NPTBerendsenIntegrator