Year: 2007
Communications in Computational Physics, Vol. 2 (2007), Iss. 5 : pp. 1007–1026
Abstract
Two methods of discrete images are proposed to approximate the reaction field from ionic solvent for a point charge inside a dielectric spherical cavity. Fast and accurate calculation of such a reaction field is needed in hybrid explicit/implicit solvation models of biomolecules. A first- and a second-order image approximation methods, in the order of u=λa (λ – the inverse Debye screening length of the ionic solvent, a – the radius of the spherical cavity), are derived. Each method involves a point image at the conventional Kelvin image point and a line image along the ray from the Kelvin image point to infinity. Based on these results, discrete point images are obtained by using Jacobi-Gauss quadratures. Numerical results demonstrate that two to three point images are sufficient to achieve a 10−3 accuracy in the reaction field with the second-order image approximation.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/2007-CiCP-7936
Communications in Computational Physics, Vol. 2 (2007), Iss. 5 : pp. 1007–1026
Published online: 2007-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 20