torch_sim.integrators.npt

Implementations of NPT integrators.

Functions

npt_langevin_init	Initialize an NPT Langevin state from input data.
npt_langevin_step	Perform one complete NPT Langevin dynamics integration step.
npt_nose_hoover_init	Initialize the NPT Nose-Hoover state.
npt_nose_hoover_invariant	Computes the conserved quantity for NPT ensemble with Nose-Hoover thermostat.
npt_nose_hoover_step	Perform a complete NPT integration step with Nose-Hoover chain thermostats.

Classes

NPTLangevinState	State information for an NPT system with Langevin dynamics.
NPTNoseHooverState	State information for an NPT system with Nose-Hoover chain thermostats.