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

Yao A. Houndonougbo·Brian B. Laird·Benedict J. Leimkuhler
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Abstract

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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Yao A. Houndonougbo, Brian B. Laird, Benedict J. Leimkuhler. 1999-04-29. A molecular-dynamics algorithm for mixed hard-core/continuous potentials. https://doi.org/10.1080/002689700162586

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