GDIS: a visualization program for molecular and periodic systems
GDIS: a visualization program for molecular and periodic systems
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DOI：
10.1524/zkri.220.5.580.65071
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发表时间：
2005-01-01
影响因子：
--
通讯作者：
Rohl, A
中科院分区：
文献类型：
--
作者：
Fleming, S;Rohl, A
GDIS 是一款免费的化学可视化程序，用于显示分子、周期性结构和晶体形态。该软件包的一个关键特征是构建和操作任意晶体表面的机制。这使得 GDIS 能够提供强大的工具集，用于计算表面和界面特性以及预测晶体形态。还包括用于计算粉末衍射图案、生成分子表面和分析动力学轨迹的模块。此外，该程序可以用作图形界面来简化命令行代码的输入文件的构造：GULP、GAMESS(US)和SIESTA。
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.