A COMPARISON OF PARTICLE-PARTICLE, PARTICLE-MESH AND EWALD METHODS FOR CALCULATING ELECTROSTATIC INTERACTIONS IN PERIODIC MOLECULAR-SYSTEMS

被引：179

作者：

LUTY, BA ^{[1
]}

DAVIS, ME ^{[1
]}

TIRONI, IG ^{[1
]}

VANGUNSTEREN, WF ^{[1
]}

机构：

[1] BRISTOL MYERS SQUIBB PHARMACEUT RES INST,PRINCETON,NJ 08543

来源：

MOLECULAR SIMULATION | 1994年 / 14卷 / 01期

关键词：

ELECTROSTATIC INTERACTIONS; PARTICLE-PARTICLE PARTICLE-MESH; EWALD SUMMATION; MOLECULAR SIMULATION;

D O I：

10.1080/08927029408022004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We compare the Particle-Particle Particle-Mesh (PPPM) and Ewald methods for calculating electrostatic interactions in periodic molecular systems. A brief comparison of the theories shows that the methods are very similar differing mainly in the technique which is used to perform the ''k-space'' or mesh calculation. Because the PPPM utilizes the highly efficient numerical Fast Fourier Transform (FFT) method it requires significantly less computational effort than the Ewald method and scale's almost linearly with system size.

引用

页码：11 / 20

页数：10

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