Using the isotropic periodic sum method to calculate long-range interactions of heterogeneous systems.
Using the isotropic periodic sum method to calculate long-range interactions of heterogeneous systems.
复制标题
使用各向同性周期和方法计算异质系统的长程相互作用。
DOI：
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发表时间：
2008
影响因子：
4.4
通讯作者：
B. Brooks
中科院分区：
文献类型：
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作者：
Xiongwu Wu;B. Brooks
各向同性周期和（IPS）是一种基于模拟系统均匀性的分子模拟中远程相互作用计算方法。针对三种常见的均质系统，已经开发了3D、2D和1D三种IPS模型。基于3D IPS可以很好地描述异质系统的远程相互作用，如果使用大于均匀尺度的局部区域，本工作提出了一种基于3D IPS的方法来计算各种模拟系统的远程相互作用，包括同质、异质和有限系统。与原来的3D IPS方法使用截止距离定义的局部区域不同，该方法使用比截止距离定义的局部区域更大的局部区域来达到均匀性尺度。为了有效地计算如此大的局部区域内的相互作用，该方法将远程相互作用分为两个部分，即截止部分和远程部分。截止部分通过对截止范围（约10 a）内的原子对求和来计算，远程部分使用离散快速傅里叶变换（DFFT）技术计算。该方法适用于周期性和非周期性系统的静电和范德华相互作用。实例仿真表明，该方法能够准确有效地计算分子模拟中的远程相互作用。
Isotropic periodic sum (IPS) is a method for the calculation of long-range interactions in molecular simulation based on the homogeneity of simulation systems. Three IPS models, 3D IPS, 2D IPS, and 1D IPS have been developed for three common types of homogeneous systems. Based on the fact that 3D IPS can well describe the long-range interactions of a heterogeneous system if a local region larger than the homogeneity scale is used, this work presents a method based on 3D IPS to calculate long-range interactions for all kinds of simulation systems, including homogeneous, heterogeneous, and finite systems. Unlike the original 3D IPS method that uses a local region defined by the cutoff distance, this method uses a local region larger than that defined by the cutoff distance to reach the homogeneity scale. To efficiently calculate interactions within such a large local region, this method split long-range interactions into two parts, a cutoff part and a long-range part. The cutoff part is calculated by summing over atom pairs within a cutoff range (about 10 A), and the long-range part is calculated using the discrete fast Fourier transform (DFFT) technique. This method is applied to electrostatic and van der Waals interactions for both periodic and non-periodic systems. Example simulations demonstrate that this method can accurately and efficiently calculate long-range interactions for molecular simulation.