APPLICABILITY OF NOSE ISOTHERMAL REVERSIBLE DYNAMICS

In this work we characterize the conditions under which the Nose approach to isothermal molecular dynamics applied to a nontrivial system yields time averages that are equivalent to canonical phase averages, i.e., we, determine when the (extended) system verifies the quasiergodic property. Our results show that the dynamics can be tuned to produce a resonance between the characteristic frequencies of the heat bath and those of the thermalized system by choosing a proper value for the inertia of the heat bath.