title: An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study.
abstract: An automated protocol is proposed and validated, which integrates accurate quantum mechanical calculations with classical numerical simulations. Intermolecular force fields, (FF) suitable for molecular dynamics (MD) and Monte Carlo simulations, are parameterized through a novel iterative approach, fully based on quantum mechanical data, which has been automated and coded into the PICKY software, here presented. The whole procedure is tested and validated for pyridine, whose bulk phase, described through MD simulations performed with the specifically parameterized FF, is characterized by computing several of its thermodynamic, structural, and transport properties, comparing them with their experimental counterparts.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, via Risorgimento 35, I-56126 Pisa, Italy.
authors.forename: Ivo
authors.initials: I
authors.lastname: Cacelli
authors.forename: Antonella
authors.initials: A
authors.lastname: Cimoli
authors.forename: Paolo Roberto
authors.initials: PR
authors.lastname: Livotto
authors.forename: Giacomo
authors.initials: G
authors.lastname: Prampolini