title: Symmetrization of the AMBER and CHARMM force fields.
abstract: The AMBER and CHARMM force fields are analyzed from the viewpoint of the permutational symmetry of the potential for feasible exchanges of identical atoms and chemical groups in amino and nucleic acids. In each case, we propose schemes for symmetrizing the potentials, which greatly facilitate the bookkeeping associated with constructing kinetic transition networks via geometry optimization.
authors.affiliation: University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Edyta
authors.initials: E
authors.lastname: Małolepsza
authors.forename: Birgit
authors.initials: B
authors.lastname: Strodel
authors.forename: Mey
authors.initials: M
authors.lastname: Khalili
authors.forename: Semen
authors.initials: S
authors.lastname: Trygubenko
authors.forename: Szilard N
authors.initials: SN
authors.lastname: Fejer
authors.forename: David J
authors.initials: DJ
authors.lastname: Wales