Processed Splitting Algorithms for Rigid-Body Molecular Dynamics Simulations

Details Processed Splitting Algorithms for Rigid-Body Molecular Dynamics Simulations Processed Splitting Algorithms for Rigid-Body Molecular Dynamics Simulations

2008-05-15

arxiv.org/abs/0805.2371v1

Physics

Condensed Matter

Statistical Mechanics

6 pages, 2 figures, submitted to Physical Review E

Scientific paper

10.1103/PhysRevE.78.026702

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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