md.simulation_hooks.PIGLETThermostat

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

Efficient generalized Langevin equation stochastic thermostat for ring polymer dynamics simulations, see [1] for a detailed description. In contrast to the standard GLE thermostat, every normal mode of the ring polymer is thermostated seperately.

Parameters:

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

• gle_file (str) – File containing the GLE matrices

• nm_transformation (schnetpack.md.utils.NormalModeTransformer) – Module use dto transform between beads and normal model representation in ring polymer dynamics.

References

[1]

Uhl, Marx, Ceriotti: Accelerated path integral methods for atomistic simulations at ultra-low temperatures. The Journal of chemical physics, 145(5), 054101. 2016.