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Determination of the effective dielectric constant from the accurate solution of the Poisson equation

Vasilyev, Vladislav

Description

Constant dielectric (CD) and distance-dependent dielectric (DDD) functions are the most popular and widespread in the Molecular Mechanism simulations of large molecular systems. In this article, we present a simple procedure to derive an effective dielectric constant, εout,eff, for these two methods based on numerical solutions of the Poisson equation. It was found that because of the very approximate of the CD and DDD models there is no universal εout,eff which will work equally well for all...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/74457
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.10131

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