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Analytical First Derivatives of the RE-squared Interaction Potential

M. Babadi·M. R. Ejtehadi·R. Everaers
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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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M. Babadi, M. R. Ejtehadi, R. Everaers. 2006-05-08. Analytical First Derivatives of the RE-squared Interaction Potential. https://doi.org/10.1016/j.jcp.2006.04.014

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