Confinement of the molecular dynamics trajectory to a specified catchment area on the potential surface

A new approach which makes possible a detailed investigation of particular inherent structures (IS) of a many-body system, including the transitions between the ISs, is proposed. In contrast to the conventional approach, in which the system explores the entire potential surface, in this approach the system is confined to a specified catchment area on the potential surface, which corresponds to the IS(s) of interest. Illustrations are given for 13-atom Lennard-Jones and 15-atom carbon clusters.