Molecular Mechanics Molecular Mechanics Molecular Mechanics is a computational method that computes the potential energy surface for a particular arrangement of atoms using potential functions that are derived using classical physics. These equations are known as a force-field. The bonds between molecules are treated as springs.
Potential functions rely on experimental parameters such as force constants and equilibrium values.
The potential energy function is the sum of individual functions for bond stretching, angle bending, torsional energies, and non-bonding interactions. The potential functions generated by molecular mechanics have no absolute meaning but are simply for comparing different configurations of a molecule.