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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

Pequenos bugs foram corrigidos. O usuário pode ler os orbitais, geometria e modos normais de um arquivo fchk Gauss. Também pode ler os orbitais do novo formato de arquivo MOPAC aux (incluindo o formato comprimido). O comprimento da ligação podem ser corrigidos durante uma simulação de MD. otimização parcial é agora possível com o potencial MM. A ferramenta foi implementada para prever as massas e abundâncias de isótopos de uma determinada molécula. A ferramenta foi implementada para calcular as suscetibilidades eletrofílico, nucleofílico e radical para uma molécula.
Tags: 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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