粒子-粒子-网格Ewald方法的发展和应用
Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions
摘要：
对于具有界面的非均匀体系，为了使分子模拟计算与实验结果保持一致，需要考虑长程色散相互作用。为了准确和有效地将这些贡献，我们已经实施了一个粒子-粒子粒子-网格（PPPM）埃瓦尔德求解分散（$r^{-6}$）到LAMMPS分子动力学包的相互作用。我们证明了求解器的$\mathcal{O}(N\log N)$缩放行为允许其应用到大规模的模拟。我们仔细确定了一组参数的求解器，提供准确的结果和有效的计算。我们用Lennard-Jones粒子、SPC/E水和己烷进行了一系列模拟，结果表明，通过我们选择的参数，物理结果对所选截止半径的依赖性被消除了。这些模拟的物理结果和计算时间进行比较，得到的结果，使用一个普通的截止或传统的埃瓦尔德总和分散。
英文摘要：
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh (PPPM) Ewald solver for dispersion ($r^{-6}$) interactions into the LAMMPS molecular dynamics package. We demonstrate that the solver's $\mathcal{O}(N\log N)$ scaling behavior allows its application to large-scale simulations. We carefully determine a set of parameters for the solver that provides accurate results and efficient computation. We perform a series of simulations with Lennard-Jones particles, SPC/E water, and hexane to show that with our choice of parameters the dependence of physical results on the chosen cutoff radius is removed. Physical results and computation time of these simulations are compared to results obtained using either a plain cutoff or a traditional Ewald sum for dispersion.
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