Processed Splitting Algorithms for Rigid-Body Molecular Dynamics Simulations

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.

6 pages, 2 figures, submitted to Physical Review E

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• Efficient algorithms for rigid body integration using optimized splitting methods and exact free rotational motion