torch_sim.integrators.nvt

Implementations of NVT integrators.

Functions

nvt_langevin_init	Initialize an NVT state from input data for Langevin dynamics.
nvt_langevin_step	Perform one complete Langevin dynamics integration step.
nvt_nose_hoover_init	Initialize the NVT Nose-Hoover state.
nvt_nose_hoover_invariant	Calculate the conserved quantity for NVT ensemble with Nose-Hoover thermostat.
nvt_nose_hoover_step	Perform one complete Nose-Hoover chain integration step.
nvt_vrescale_init	Initialize an NVT state from input data for velocity rescaling dynamics.
nvt_vrescale_step	Perform one complete V-Rescale dynamics integration step.

Classes

NVTNoseHooverState	State information for an NVT system with a Nose-Hoover chain thermostat.
NVTVRescaleState	State information for an NVT system with a V-Rescale thermostat.