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.

Classes

State information for an NVT system with a Nose-Hoover chain thermostat.