- class matlantis_features.features.md.ase_integrators.NVTBerendsenIntegrator(timestep: float, temperature: float, taut: float = 500, fixcm: bool = True)#
-
Bases:
ASEIntegrator
Berendsen thermostat integrator generating NVT ensemble, using the ASE backend.
Methods
__init__
(timestep, temperature[, taut, fixcm])Create the Berendsen thermostat 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, taut: float = 500, fixcm: bool = True)#
-
Create the Berendsen thermostat integrator.
- Parameters
-
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timestep (float) – Integration time step in fs unit.
-
temperature (float) – Target temperature of the integrator in K unit.
-
taut (float, optional) – Time constant for Berendsen temperature coupling in fs.
Defaults to 500 fs. -
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
-
ASE’s Dynamics object.
- Return type
-
Dynamics
- set_temperature(value: float) None #
-
Set the target temperature of integrator.
If this integrator does not support temperature control,
this method raises the NotImplementedError exception.- Parameters
-
value (float) – Temperature in K unit.
Resource Library
matlantis_features.features.md.ase_integrators.NVTBerendsenIntegrator