md.simulation_hooks.TRPMDThermostat

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

Thermostatted ring polymer molecular dynamics thermostat variant of the local PILE thermostat as introduced in [1]. Here, no thermostat is applied to the centroid and the dynamics of the system are damped via a given damping factor.

Parameters:

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

• damping_factor (float) – Damping factor of the thermostat.

References

[1]

Rossi, Ceriotti, Manolopoulos: How to remove the spurious resonances from ring polymer molecular dynamics. The Journal of Chemical Physics, 140(23), 234116. 2014.