MacMolPlt: A graphical user interface for GAMESS

被引：1005

作者：

Bode, BM ^{[1
]}

Gordon, MS ^{[1
]}

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 1998年 / 16卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S1093-3263(99)00002-9

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

A description of MacMolPlt, a graphical user interface for the General Atomic and Molecular Electronic Structure System, GAMESS, is presented. Major features include art input builder for GAMESS; and display and animation of molecular structure, normal modes of vibration, reaction paths, orbitals, total electron densities, molecular electrostatic potentials, and density differences. The strategy for direct computation of orbital, total electron density, and molecular electrostatic potential surfaces is discussed. (C) 1999 by Elsevier Science Inc.

引用

页码：133 / +

页数：7

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