Supercomputing and Computation

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Molecular Mechanics


Molecular mechanics (MM) methods apply the laws of classical physics to predict structures and properties of molecules by optimizing the positions of atoms based on the energy derived from an empirical force field describing the interactions between all nuclei (electrons are not treated explicitly). As such, molecular mechanics can determine the equilibrium geometry in a much more computationally efficient manner than ab initio quantum chemistry methods, yet the results for many systems are often comparable, at least qualitatively. However, since molecular mechanics treats molecular systems as an array of atoms governed by a set of potential energy functions, the model nature of this approach should always be noted.

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