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

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 suc...

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Bibliographic Details
Published in:arXiv.org 1999-04
Main Authors: Houndonougbo, Yao A, Laird, Brian B, Leimkuhler, Benedict J
Format: Article
Language:English
Subjects:
Algorithms
Computer simulation
Energy conservation
Equations of motion
Integrators
Molecular dynamics
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.9904066