The UTN program: computing interconversion energy between conformers in acyclic molecules
Gianni Ciolli, Paolo Dapporto, Annalisa Guerri, Paola Paoli, Patrizia Rossi · CNR Solar (Scientific Open-access Literature Archive and Repository) (Consiglio Nazionale delle Ricerche) · 2002
We give an algorithm which goal is to find the energy barrier between a given pair of points in a graph which represents the conformational space of a molecule. If the conformational space is homeomorphic to an n-dimensional torus, then the graph can be chosen of a particular form. The UTN software, which implements the algorithm in this case, is described in detail. Finally we focus on applications: to show how UTN works, some examples are carried on in detail, with the additional support of a graphical animation in the twodimensional case. The source code of the program and some data of the examples are available to the reader.