Are finite elements appropriate for use in molecular dynamic simulations?

Abstract The applicability of finite elements for molecular dynamic simulations depends on both the structure’s dimensions and the underlying force field type. Shell and continuum elements describe molecular structures only in an average sense, which is why they are not subject of this paper. In contrast, truss and beam elements are potentially attractive candidates when it comes to accurately reproducing the atomic interactions. However, special considerations are required for force fields that use not only two-body, but also multi-body potentials. For the example of bending and torsion energies it is shown how standard beam element models have to be extended to be equivalent to classical molecular dynamic simulations.