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Orbdraw3.0——分子轨道和电子密度数据的可视化软件
Orbdraw是一款可以从Gaussian, Gamess, Jaguar, Hondo, Mopac 或是Ampac的计算结果显示分子轨道和电子密度数据的可视化软件。
Orbdraw可以用线性框架或固态表面的3D模型来描述分子轨道,电子密度和自转密度继而达到具体描述表层电荷轨道及其分布情况 。这些图像可以以任意轴旋转。用户可以自定义选择那些轨道显示、分辨率、阈值和显示的类型。轨道在分子结构上被展示,分子结构可以通过线图法或是管状物来进行展示。图形图像可以不同的图像格式被保存,并且可以输入到PovRay文件中。
Orbdraw is a visualization program for displaying molecular orbital and electron density data from Gaussian, Gamess, Jaguar, Hondo, Mopac or Ampac calculations. Orbdraw can display the molecular orbitals, electron densities or spin densities in 3D as either wire frames or solid surfaces and can map orbitals or charges onto the density surfaces. The images can be rotated about any axis. The user may select which orbital to display, the resolution, the threshold value and the type of display. The orbitals are displayed over the molecular structure and the structure can be displayed as either a stick figure or with tubular bonds. The graphics images can be saved in several different graphics formats, and input files for PovRay can be generated.
Orbdraw is available for :
  • Windows XP, 2000 and earlier versions
  • MacOS X
  • Linux