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项目描述

Gabedit is a graphical interface for the FireFly, Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, ORCA, and Q-Chem computational chemistry packages. It includes a 3D molecule editor and viewer. Most major molecular file formats are supported, and graphics can be exported in many formats.

系统要求

System requirement is not defined
Information regarding Project Releases and Project Resources. Note that the information here is a quote from Freecode.com page, and the downloads themselves may not be hosted on OSDN.

2011-09-29 05:49
2.4.0

小的错误已得到修复。 NWChem现在支持。本地Windows GAMESS现在支持。
标签: Stable, Minor bugfixes
Minor bugs have been fixed. NWChem is now supported.
The native Windows gamess is now supported.

2011-01-21 07:27
2.3.5

小错误是固定的。原子可以被固定在一个分子动力学模拟。从开罗到移民的几何绘制OpenGL的窗口。从gtkglarea迁移到GtkGLExt。使用OpenMP并行化。
Minor bugs were fixed. Atoms can be fixed during a molecular dynamics simulation. Migration from Cairo to OpenGL for drawing the geometry window. Migration from gtkglarea to GtkGLExt. Parallelization using OpenMP.

2010-07-12 17:50
2.3.0

小错误是固定的。用户可以读取fchk高斯文件的轨道,几何,和正常模式。它也可以读出新的莫帕克aux文件格式(包括压缩格式)的轨道。该债券在长度可以是固定的MD模拟。局部优化,现在可以与潜在的MM。实施的工具来预测一个给定分子的群众和同位素丰度。实施的工具来计算一个分子亲电,亲核,和激进的感情。
标签: Minor feature enhancements
Minor bugs were fixed. The user can read the orbitals, geometry, and normal modes from a fchk Gaussian file. It can also read the orbitals from the new mopac aux file format (including the compressed format). The bond lengths can be fixed during an MD simulation. Partial optimization is now possible with the MM potential. A tool was implemented to predict the masses and abundances of the isotopes for a given molecule. A tool was implemented to compute the electrophilic, nucleophilic, and radical susceptibilities for a molecule.

2009-05-30 05:04
2.2.0

小错误已得到修复。所有的几何变化,现在可以撤消和重做。用户拥有完全控制在绘图显示的债券。用户可以设置距离值,键角和二面角。构象搜索是使用1毫米的潜力(黄色99)或半经验的潜力(从打开Mopac或PCGamess)分子动力学。从GDK的绘图功能迁移到开罗提供跨设备的矢量图形渲染。几何和曲线可以在每股收益,聚苯乙烯,PDF格式,或SVG导出的文件格式。
标签: Stable, major changes
Minor bugs have been fixed. All geometric changes can now be undone
and redone. The user has complete control over the bonds displayed in
a drawing. The user can set the value of the distance, bond angle,
and dihedral angle. A Molecular dynamics conformational search is
implemented using an MM potential (Amber 99) or a Semi-Empirical
potential (from Open Mopac or PCGamess). Migration from GDK drawing
functions to Cairo provides cross-device rendering for vector graphics.
Geometry and curves can be exported in EPS, PS, PDF, or SVG file
formats.

2008-07-20 08:47
2.1.8

小错误固定。 Gabedit幼儿发展的频谱可以借鉴。您可以导出OpenGL窗口中的EPS,聚苯乙烯,PDF格式,或SVG文件。用户可以更改坐标(在某某编辑),债券,角度和diherdral(在一个Z -矩阵编辑器)直接从编辑列表。 Gabedit可以创建几个轨道只要按一下幻灯片。在Unix下,用户可以运行,不受任何见上脚本变化见上。 Gabedit可以加载从mopac输出文件的每股收益收费如果有可用。
标签: Minor bugfixes
Minor bugs were fixed. Gabedit can draw ECD spectrum. You can export the OpenGL window in an EPS, PS, PDF, or SVG file. The user can change the coordinates (in an XYZ editor), bond, angle, and diherdral (in a Z-matrix editor) directly from the list of the editor. Gabedit can create slides for several orbitals with one click. Under Unix, the user can run gamess without any changes to the scripts of gamess. Gabedit can load the EPS charges from a mopac output file if one is available.

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