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arXiv · 0805.2371

Processed Splitting Algorithms for Rigid-Body Molecular Dynamics Simulations

Igor P. Omelyan
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Abstract

A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and orientational coordinates are decoded by processing transformations. This allows to overcome the barrier on the order of precision of the integration at a given number of force-torque evaluations per time step. Testing in dynamics of water versus previous methods shows that the obtained algorithms significantly improve the accuracy of the simulations without extra computational costs.

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BibTeXRIS

Igor P. Omelyan. 2008-05-15. Processed Splitting Algorithms for Rigid-Body Molecular Dynamics Simulations. https://doi.org/10.1103/physreve.78.026702

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