Université de Lyon, F-69622 Lyon, France.
J Comput Chem. 2011 Jan 15;32(1):174-82. doi: 10.1002/jcc.21600.
Gabedit is a freeware graphical user interface, offering preprocessing and postprocessing adapted (to date) to nine computational chemistry software packages. It includes tools for editing, displaying, analyzing, converting, and animating molecular systems. A conformational search tool is implemented using a molecular mechanics or a semiempirical potential. Input files can be generated for the computational chemistry software supported by Gabedit. Some molecular properties of interest are processed directly from the output of the computational chemistry programs; others are calculated by Gabedit before display. Molecular orbitals, electron density, electrostatic potential, nuclear magnetic resonance shielding density, and any other volumetric data properties can be displayed. It can display electronic circular dichroism, UV-visible, infrared, and Raman-computed spectra after a convolution. Gabedit can generate a Povray file for geometry, surfaces, contours, and color-coded planes. Output can be exported to a selection of popular image and vector graphics file formats; the program can also generate a series of pictures for animation. Quantum mechanical electrostatic potentials can be calculated using the partial charges on atoms, or by solving the Poisson equation using the multigrid method. The atoms in molecule charges can also be calculated. Gabedit is platform independent. The code is distributed under free open source X11 style license and is available at http://gabedit.sourceforge.net/.
Gabedit 是一个免费的图形用户界面，提供了适用于九个计算化学软件包的预处理和后处理功能（截至目前）。它包括用于编辑、显示、分析、转换和动画分子系统的工具。构象搜索工具使用分子力学或半经验势能实现。可以为 Gabedit 支持的计算化学软件生成输入文件。一些感兴趣的分子性质可以直接从计算化学程序的输出中处理；其他性质则由 Gabedit 在显示之前计算。可以显示分子轨道、电子密度、静电势、核磁共振屏蔽密度以及任何其他体积数据性质。它可以在卷积后显示电子圆二色性、紫外可见、红外和拉曼计算光谱。Gabedit 可以为几何形状、表面、等高线和彩色平面生成 Povray 文件。输出可以导出到多种流行的图像和矢量图形文件格式；该程序还可以生成一系列用于动画的图片。可以使用原子上的部分电荷或使用多重网格方法求解泊松方程来计算量子力学静电势。还可以计算分子中原子的电荷。Gabedit 是与平台无关的。该代码采用免费的开源 X11 风格许可证发布，并可在 http://gabedit.sourceforge.net/ 获得。
