Molecular mechanics is a computational method used to model and simulate the behavior of molecular systems based on classical physics principles. It focuses on calculating the potential energy of a molecular system and predicting the spatial arrangement of atoms within molecules through the use of force fields.
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An atomistic model using a fitted potential-energy function of nuclear positions, commonly with bond, angle, torsion and nonbonded terms. Electronic effects enter parametrically rather than through explicit electronic wavefunctions or densities.