Ewald Electrostatics for Mixtures of Point and Continuous Line Charges

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• 作者：Hanne S. Antila ; Paul R. Van Tassel ; Maria Sammalkorpi
• 刊名：Journal of Physical Chemistry B
• 出版年：2015
• 出版时间：October 15, 2015
• 年：2015
• 卷：119
• 期：41
• 页码：13218-13226
• 全文大小：431K
• ISSN：1520-5207

文摘

Many charged macro- or supramolecular systems, such as DNA, are approximately rod-shaped and, to the lowest order, may be treated as continuous line charges. However, the standard method used to calculate electrostatics in molecular simulation, the Ewald summation, is designed to treat systems of point charges. We extend the Ewald concept to a hybrid system containing both point charges and continuous line charges. We find the calculated force between a point charge and (i) a continuous line charge and (ii) a discrete line charge consisting of uniformly spaced point charges to be numerically equivalent when the separation greatly exceeds the discretization length. At shorter separations, discretization induces deviations in the force and energy, and point charge鈥損oint charge correlation effects. Because significant computational savings are also possible, the continuous line charge Ewald method presented here offers the possibility of accurate and efficient electrostatic calculations.