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J Chem Phys. 2005 Nov 15;123(19):194111.

The directional contact distance of two ellipsoids: coarse-grained potentials for anisotropic interactions.

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Department of Chemistry, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.


We obtain the distance of closest approach of the surfaces of two arbitrary ellipsoids valid at any orientation and separation measured along their intercenter vector. This directional distance is derived from the elliptic contact function. The geometric meaning behind this approach is clarified. An elliptic pair potential for modeling arbitrary mixtures of elliptic particles, whether hard or soft, is proposed based on this distance. Comparisons with Gay-Berne potentials are discussed. Analytic expressions for the forces and torques acting on the elliptic particles are given.

[Indexed for MEDLINE]

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