Non-Ewald Methods for Evaluating the Electrostatic Interactions of Charge Systems: Similarity and Difference
Non-Ewald Methods for Evaluating the Electrostatic Interactions of Charge Systems: Similarity and Difference
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评估电荷系统静电相互作用的非 Ewald 方法：异同
DOI：
10.1007/s12551-022-01029-2
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发表时间：
2022
影响因子：
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通讯作者：
Ikuo Fukuda and Haruki Nakamura
中科院分区：
文献类型：
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作者：
幸谷智紀;柳澤拓，田村慶信，山田茂;T. Terao;田中泰，新納和樹，西村直志;Ikuo Fukuda and Haruki Nakamura
在分子模拟中，正确计算所关注的物理系统中粒子的静电相互作用是至关重要的。这里我们考虑一种称为非埃瓦尔德方法的方法，它不依赖于具有周期边界条件的标准埃瓦尔德方法，而是依赖于基于截止的技术。我们将重点放在该方法的物理化学和数学概念方面，以便对模拟方法有更深入的了解。我们特别考虑了反应场法（RF）、各向同性周期和法（IPS）和零多极和法（ZMM）。这些基于截止的方法基于不同的物理思想，并且在其底层概念上是完全可区分的。RF和IPS方法是“加性”方法，分别通过介电介质和各向同性边界条件纳入截止区域外的信息。相比之下，ZMM是一种“减法”方法，它试图从截止球中去除在边界附近产生的人工效果。尽管如此，我们发现这些方法之间存在物理和/或数学上的相似性。特别地，改进的射频方法可以由ZMM中使用的中和原理推导出来，并且我们也发现了IPS与ZMM之间的直接关系。
In molecular simulations, it is essential to properly calculate the electrostatic interactions of particles in the physical system of interest. Here we consider a method called the non-Ewald method, which does not rely on the standard Ewald method with periodic boundary conditions, but instead relies on the cutoff-based techniques. We focus on the physicochemical and mathematical conceptual aspects of the method in order to gain a deeper understanding of the simulation methodology. In particular, we take into account the reaction field (RF) method, the isotropic periodic sum (IPS) method, and the zero-multipole summation method (ZMM). These cutoff-based methods are based on different physical ideas and are completely distinguishable in their underlying concepts. The RF and IPS methods are “additive” methods that incorporate information outside the cutoff region, via dielectric medium and isotropic boundary condition, respectively. In contrast, the ZMM is a “subtraction” method that tries to remove the artificial effects, generated near the boundary, from the cutoff sphere. Nonetheless, we find physical and/or mathematical similarities between these methods. In particular, the modified RF method can be derived by the principle of neutralization utilized in the ZMM, and we also found a direct relationship between IPS and ZMM.