Analytical first derivatives of the RE-squared interaction potential

DOI10.1016/J.JCP.2006.04.014MaRDI QIDQ856975zbMATH OpenOpenAlexFDO

Authors N. E. Zubov

Publication date 14 December 2006

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/cond-mat/0605193

zbMATH Keywords

analytical derivativesbiaxial ellipsoidal potentialcoarse-grained modelLennard--Jones (6--12) potentialrigid-body MD simulation

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)

Abstract: We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay-Berne potential. Moreover, efficient routines have been provided for rigid body MD simulations, resulting in 1.6 times speedup compared to the two-point finite difference approach. It has also been shown that the time cost of a MD simulation will be almost equal to a similar MC simulation, making use of the provided routines.

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• A new discrete element method for small adhesive non-spherical particles

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