For obtaining reliable results from quantum mechanics calculations such as fragment molecular orbital methods of entire molecular system, the initial structure must be prepared using geometrical optimization calculations via ONIOM methods. In quantum mechanics calculations for the entire structure of big molecular system such as biomacromolecular system, the single point calculations for the initial structure obtained from classical molecular mechanics calculations and/or classical molecular dynamics calculations cannot converge or will give abnormal energies. Molecular Modeling and Structure-based Drug Design SystemsĬomputational Chemistry Environment Based on HyperChem GUIĬompatible to Gaussian94, Gaussian98, Gaussian03, Gaussian09, Gaussian16 & GaussView2, GaussView3, GaussView4, GaussView5, GaussView6
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