md.simulation_hooks.NHCRingPolymerThermostat

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

Nose-Hoover chain thermostat for ring polymer molecular dynamics simulations as e.g. described in [1]. This is based on the massive setting of the standard NHC thermostat but operates in the normal mode representation and uses specially initialized thermostat masses.

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

  • time_constant (float) – Thermostat time constant in fs

  • local (bool) – If set to true, an individual thermostat is applied to each degree of freedom in the system. Can e.g. be used for thermostatting (default=False).

  • chain_length (int) – Number of Nose-Hoover thermostats applied in the chain.

  • multi_step (int) – Number of steps used for integrating the NH equations of motion (default=2)

  • integration_order (int) – Order of the Yoshida-Suzuki integrator used for propagating the thermostat (default=3).

References