A molecular dynamics algorithm for mixed hard-core/continuous potentials

Abstract

A new molecular dynamics algorithm is presented for integrating the equations of motion for a system of particles interacting with mixed continuous-impulsive forces. This method, which has been called collision Verlet, is constructed using operator splitting techniques similar to those that have been used successfully to generate a variety of molecular dynamics integrators. In numerical experiments, the collision Verlet method is shown to be superior to previous methods with respect to stability and energy conservation in long simulations.