FORCE AND VIRIAL OF TORSIONAL-ANGLE-DEPENDENT POTENTIALS

被引：33

作者：

BEKKER, H

BERENDSEN, HJC

VANGUNSTEREN, WF

机构：

[1] UNIV GRONINGEN,BIOPHYS CHEM LAB,9747 AG GRONINGEN,NETHERLANDS

[2] ETH ZENTRUM,PHYS CHEM LAB,CH-8092 ZURICH,SWITZERLAND

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1995年 / 16卷 / 05期

关键词：

D O I：

10.1002/jcc.540160502

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Simple expressions for the forces due to dihedral-angle interactions are derived using first principles of mechanics. The expressions require significantly fewer numerical operations than those generally used in the literature and provide insight into the physics of dihedral-angle interactions. It is also shown that the scalar virial due to angle-dependent interactions is zero. (C) 1995 by John Wiley and Sons, Inc.

引用

页码：527 / 533

页数：7

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