OPTIMAL SPLINE CUTOFFS FOR COULOMB AND VANDERWAALS INTERACTIONS

被引：26

作者：

DING, HQ

KARASAWA, N

GODDARD, WA

机构：

[1] Materials and Molecular Simulation Center, Beckman Institute, California Institute of Technology, Pasadena

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(92)85708-I

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：

Traditional spline cutoffs of the long-ranged Coulomb interaction gives large errors in the forces which lead to seriously distorted structures. These errors can be drastically reduced (by a factor of 7) by optimally adjusting the cutoffs parameters. Applying to a 453-atom dendrimer, the visibly distorted structure is improved substantially (the rms coordinate deviation is reduced from 1.15 to 0.55 angstrom).

引用

页码：197 / 201

页数：5

共 7 条

[1] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].