Molecular dynamics was used to refine macromolecular structures by incorporating the difference between the observed crystallographic structure factor amplitude and that calculated from an assumed atomic model into the total energy of the system. (science.sciencemag.org)
As computer simulations show, this comparatively weak kind of interaction decreases the total energy of the system, and so a bond between the Rydberg atom and the other atoms inside the electronic orbit is created. (sciencedaily.com)