Topology-based automatical assignment of force field atom types
Feng Changgen · Jisuanji yu yingyong huaxue · 2002
For general molecules the atom types are usuallv manually assigned rather than automatically. And the conventional definition of the atom types for force fields represents structural fragments in the structure of a molecule. From the topological point of view, each of such fragments is one-to-one mapped on a topological subset of molecules of interest, which can be used as the topological definition of atom types in place of their conventional semantic definition of atom types. Based upon the topological definition, the authors in this present paper put forward an approach to the automatical assignment of atom rypes, which proves to be a favorite for the actual research practice.