Nosé-Hoover chain method for nonequilibrium molecular dynamics simulation

It is demonstrated that the Nose-Hoover chain (NHC) thermostat method influences the properties of a system out of equilibrium. A simple modification of the NHC equations is proposed which enables both steady-state averages and time correlation functions to be obtained correctly for nonequilibrium states, and consistent with those computed using Gaussian isokinetic and Nose-Hoover dynamics.