Extensions of the molecular dynamics simulation method. II. Isothermal systems

Abstract

In this paper we systematically develop two general classes of equations of motion for performing molecular dynamics simulations at constant temperature. One member of each class is found to be identical to one of the two commonly used methods for performing such simulations. Of those two, one, namely the momentum scaling procedure, is proven to have no effect on the static properties of the simulated system. In addition, we have tested the two methods via equilibrium molecular dynamics on the Lennard-Jones fluid and find the resulting velocity autocorrelation functions and self-diffusion coefficients to be in good agreement with those determined by the standard NVE molecular dynamics method.