md.simulation_hooks.PILELocalThermostat

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

Langevin thermostat for ring polymer molecular dynamics as introduced in [1]. Applies specially initialized Langevin thermostats to the beads of the ring polymer in normal mode representation.

Parameters:

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

• time_constant (float) – Thermostat time constant in fs

• thermostat_centroid (bool) – Whether a thermostat should be applied to the centroid of the ring polymer in normal mode representation (relevant e.g. for TRPMD, default is True)

• damping_factor (float) – If specified, damping factor is applied to the current momenta of the system (used in TRPMD, default is no damping).

References

[1]

Ceriotti, Parrinello, Markland, Manolopoulos: Efficient stochastic thermostatting of path integral molecular dynamics. The Journal of Chemical Physics, 133 (12), 124104. 2010.