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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.

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2010-07-12 17:50 Back to release list
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.

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