md.simulation_hooks.ThermostatHook

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

Basic thermostat hook for simulator class. This class is initialized based on the simulator and system specifications during the first MD step. Thermostats are applied before and after each MD step.

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

  • time_constant (float) – Thermostat time constant in fs.