md.simulation_hooks.BerendsenThermostat

class md.simulation_hooks.BerendsenThermostat(*args: Any, **kwargs: Any)

Berendsen velocity rescaling thermostat, as described in [1]. Simple thermostat for e.g. equilibrating the system, does not sample the canonical ensemble.

Parameters:

• temperature_bath (float) – Temperature of the external heat bath in Kelvin.

• time_constant (float) – Thermostat time constant in fs

References

[1]

Berendsen, Postma, van Gunsteren, DiNola, Haak: Molecular dynamics with coupling to an external bath. The Journal of Chemical Physics, 81 (8), 3684-3690. 1984.