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

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

1999-04-29

arxiv.org/abs/physics/9904066v1

Physics

Chemical Physics

18 pages, 6 postscript figures, uses rotate.sty

Scientific paper

10.1080/002689700162586

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

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