Nose-Hoover chain method for nonequilibrium molecular dynamics simulation

It is demonstrated that the Nose-Hoover chain (NHC) thermostat method influ ences the properties of a system out of equilibrium. A simple modification of the NHC equations is proposed which enables both steady-state averages a nd time correlation functions to be obtained correctly for. nonequilibrium states, and consistent with those computed using Gaussian isokinetic and No se-Hoover dynamics.