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Altona and Faber

The basic task in the computational portion of MM is to minimize the strain energy of the molecule by altering the atomic positions to optimal geometry. This means minimizing the total nonlinear strain energy represented by the FF equation with respect to the independent variables, which are the Cartesian coordinates of the atoms (Altona and Faber, 1974). The following issues are related to the energy minimization of a molecular structure ... [Pg.291]

Altona, C., and Faber, D. H. Empirical Force Field Calculations. A Tool in Structural Organic Chemistry. 45, 1-38 (1974). [Pg.237]

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