It is demonstrated that the Nosé-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 Nosé-Hoover dynamics.

• Received 9 November 1999

DOI:https://doi.org/10.1103/PhysRevE.61.4769