Are finite elements appropriate for use in molecular dynamic simulations

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