md.simulation_hooks.PILEBarostat

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

Barostat for ring polymer molecular dynamics simulations. This barostat is based on the algorithm introduced in [1] and uses a PILE thermostat for the cell. It can be combined with any RPMD thermostat for temperature control. The barostat only acts on the centroid mode of the ring polymer and is designed for isotropic cell fluctuations.

Parameters:

• target_pressure (float) – Target pressure of the system (in bar).

• temperature_bath (float) – Target temperature applied to the cell fluctuations.

• detach (bool) – Whether the computational graph should be detached after each simulation step. Default is true, should be changed if differentiable MD is desired.

References

[1]

Kapil, et al. i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications, 236, 214-223. 2019.