GDIS: a visualization program for molecular and periodic systems

被引：115

作者：

Fleming, S ^{[1
]}

Rohl, A ^{[1
]}

机构：

[1] Curtin Univ Technol, Nanochem Res Inst, Bentley, WA 6102, Australia

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期

基金：

澳大利亚研究理事会;

关键词：

GDIS computer program; visualization software; molecular modelling; surface modelling; computational crystallography;

D O I：

10.1524/zkri.220.5.580.65071

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

GDIS is a freely available chemical visualization program for displaying molecules, periodic structures, and crystal morphologies. A key feature of the package is the mechanism for constructing and manipulating arbitrary crystal surfaces. This enables GDIS to offer a powerful tool set for computing surface and interfacial properties and predicting crystal morphologies. Also included are modules for computing powder diffraction patterns, generating molecular surfaces, and analyzing dynamics trajectories. Further, the program may be used as a graphical interface to simplify the construction of input files for the command line codes: GULP, GAMESS(US), and SIESTA.

引用

页码：580 / 584

页数：5

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