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專案描述

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.

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2010-07-12 17:50 Back to release list
2.3.0

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.
標籤: Minor feature enhancements

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