CUTOFF ERRORS IN THE EWALD SUMMATION FORMULAS FOR POINT-CHARGE SYSTEMS

被引：254

作者：

KOLAFA, J ^{[1
]}

PERRAM, JW ^{[1
]}

机构：

[1] ODENSE UNIV,CTR MATH MODELLING & NUMER SIMULAT,DEPT MATH & COMP SCI,DK-5230 ODENSE,DENMARK

来源：

MOLECULAR SIMULATION | 1992年 / 9卷 / 05期

关键词：

COULOMB FORCES; EWALD SUMMATION; CUTOFF ERRORS;

D O I：

10.1080/08927029208049126

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：

Closed formulae for both real and reciprocal space parts of cutoff errors in the Ewald summation method in cubic periodic boundary conditions are derived. Such estimates are useful in tuning parameters in molecular simulations. Errors in both the electrostatic energy and forces are considered. The estimates apply to a disordered configuration of point charges and, with some limitations, also to point-charge molecular models. The accuracy of our estimates is tested and confirmed using simulated configurations of two systems (molten salt and diethylether) under a variety of conditions.

引用

页码：351 / 368

页数：18

共 12 条

[1]

[Anonymous], 1987, COMPUTER SIMULATION, DOI DOI 10.2307/2938686

[2] MONTE-CARLO SIMULATIONS OF LIQUID ALKYL ETHERS WITH THE OPLS POTENTIAL FUNCTIONS [J].