Multiple time-step methods in molecular dynamics

Abstract

A new method for molecular dynamics computer simulations, called the multiple time-step (MTS) method, is described, in which two or more time steps of different lengths are used to integrate the equations of motion in systems governed by continuous potential functions. With this method computing speeds have been increased by factors of three to eight over conventional molecular dynamics methods in simulations of monatomic and polyatomic fluids, with only marginal increases in computer storage.