md.simulation_hooks.NHCBarostatIsotropic

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

Nose Hoover chain thermostat/barostat for isotropic cell fluctuations. This barostat already contains a built in thermostat, so no further temperature control is necessary. As suggested in [1], two separate chains are used to thermostat particle and cell momenta.

Parameters:

  • target_pressure (float) – Target pressure in bar.

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

  • time_constant (float) – Particle thermostat time constant in fs

  • time_constant_cell (float) – Cell thermostat time constant in fs. If None is given (default), the same time constant as for the thermostat component is used.

  • time_constant_barostat (float) – Barostat time constant in fs. If None is given (default), the same time constant as for the thermostat component is used.

  • 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).

  • massive (bool) – Apply individual thermostat chains to all particle degrees of freedom (default=False).

References