title: Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations.
abstract: The energy and its first and second geometrical derivatives obtained by DFT calculations for a number of conformations of a single molecule are used to parametrize intramolecular force fields, suitable for computer simulations. A systematic procedure is proposed to adequately treat either fully atomistic or more simplified force fields, as within the united atom approach or other coarse grained models. The proposed method is tested and validated by performing molecular dynamics simulations on several different molecules, comparing the results with literature force fields and relevant experimental data. Particular emphasis is given to the united atom approach for flexible molecules characterized by "soft" torsional potentials which are known to retain a high degree of chemical specificity.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Universita di Pisa, via Risorgimento 35, I-56126 Pisa, Italy.
authors.forename: Ivo
authors.initials: I
authors.lastname: Cacelli
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Universita di Pisa, via Risorgimento 35, I-56126 Pisa, Italy.
authors.forename: Giacomo
authors.initials: G
authors.lastname: Prampolini