md.simulation_hooks.PILEGlobalThermostat

class md.simulation_hooks.PILEGlobalThermostat(*args: Any, **kwargs: Any)[source]

Global variant of the ring polymer Langevin thermostat as suggested in [1]. This thermostat applies a stochastic velocity rescaling thermostat [2] to the ring polymer centroid in normal mode representation.

Parameters:

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

  • time_constant (float) – Thermostat time constant in fs

References