md.simulation_hooks.NHCRingPolymerThermostat

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

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

[1]

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