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.
The functional form and parameters defining a molecular-mechanics potential. A classical fixed-topology force field normally cannot describe arbitrary changes in bonding or electronic excitation.
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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.