ANALYSIS OF THE BACKWARD-EULER LANGEVIN METHOD FOR MOLECULAR-DYNAMICS

This paper develops the theory of a recently introduced computational method for molecular dynamics. The method in question uses the backward‐Euler method to solve the classical Langevin equations of a molecular system. Parameters are chosen to produce a cutoff frequency ωc, which may be set equal to kT/h to simulate quantum‐mechanical effects. In the present paper, an ensemble of identical Hamiltonian systems modeled by the backward‐Euler/Langevin method is considered, an integral equation for the equilibrium phase‐space density is derived, and an asymptotic analysis of that integral equation in the limit Δt → 0 is performed. The result of this asymptotic analysis is a second‐order partial differential equation for the equilibrium phase‐space density expressed as a function of the constants of the motion. This equation is solved in two special cases: a system of coupled harmonic oscillators and a diatomic molecule with a stiff bond. Copyright © 1990 Wiley Periodicals, Inc., A Wiley Company