A temperature control technique for nonequilibrium molecular simulation.

We describe a dynamical approach to thermal regulation in molecular dynamics. Temperature is moderated by a control law and an additional variable, as in Nose dynamics, but whose influence on the system decreases as the system approaches equilibrium. This device enables approximation of microcanonical averages and autocorrelation functions consistent with a given target temperature. Moreover, we demonstrate that the suggested technique is effective for the control of heat dissipation in a nonequilibrium setting, first by showing that the temperature control correctly regulates heat introduced by a rapid change to the system, and then by studying the slow relaxation of vibrational degrees of freedom (e.g., due to bonded atoms) in a solvent bath.