Extension and generalization of the Gay-Berne potential

Abstract

In this paper, we report a generalized form for the range parameter governing the pair interaction between soft ellipsoidal particles. For nonequivalent uniaxial particles, we extend the Berne-Pechukas Gaussian overlap formalism to obtain an explicit expression for this range parameter. We confirm that this result is identical to that given by an approach that is not widely recognized, based on an approximation to the Perram-Wertheim hard-ellipsoid contact function. We further illustrate the power of the latter route by using it to write down the range parameter for the interaction between two nonequivalent biaxial particles. An explicit interaction potential for nonequivalent uniaxial particles is obtained by importing the uniaxial range parameter result into the standard Gay-Berne form. A parametrization of this potential is investigated for a rod-disk interaction. ͓S1063-651X͑96͒05506-7͔

A Quantitative Coarse-Grain Model for Lipid Bilayers

“…Our model also comprises the anisotropic Gay-Berne potential, which can be seen as a generalization of the Lennard-Jones potential. Gay-Berne and Lennard-Jones models can be mixed through a generalized formalism, 58 as we have already done to describe headgroup-tail and water-tail interactions. Recent work in our group has provided further evidence of the validity of our multiscale approach; in that study, 116 water-octane partition coefficients for a range of solutes were calculated by Monte Carlo simulations.…”

“…58 Explicit formulas of potentials, forces, and torques for both the original Gay-Berne model and its generalized version are reported in detail elsewhere. 56,58,59 Intralipid bonds are modeled by the Hooke potential, as is standard practice. No angle or torsional potentials are present.…”

Computer simulations of hard pear-shaped particles

“…We start with the generalised expression for the shape parameter which governs the interaction between a pair of uniaxial, but non-identical, ellipsoidal gaussians [18]. This expression, which itself is an approximation to the hard ellipsoid contact function for non-identical ellipsoids [26], gives the contact distance between particles i and j of elongations l i , l j and breadths…”

“…The first is a hard version of the truncated Stone expansion potential described in [1]. The second employs a novel approach, based on a parametric variant of the generalized Gay-Berne shape parameter [18], which yields an analytical expression for the contact distance between two pear-shaped objects.…”

Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials

“…In order to improve the accuracy of the coarsegrained calculations of non-bonded interactions, Golubkov and Ren [31] suggested that it should be better to take into consideration the anisotropic shape of the CG particle that can be characterized correctly by an anisotropic potential, Peijun Xu and Hujun Shen contributed equally to this work Electronic supplementary material The online version of this article (doi:10.1007/s00894-012-1562-5) contains supplementary material, which is available to authorized users. then the anisotropic Gay-Berne potential [32,33] is employed not only to describe the ellipsoid but also to represent the rigid bodies with other shapes, such as sphere and disk. In addition, electric multipole effects of the CG particle should be considered for the multipole expansion (including the charge, dipole moment and quadrupole moment) that gives the charge distribution more accurately than the fixed point charge for the CG particle.…”