title: Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase.
abstract: The recently introduced force field (FF) QMPFF3 is thoroughly validated in gas, liquid, and solid phases. For the first time, it is demonstrated that a physically well-grounded general purpose FF fitted exclusively to a comprehensive set of high level vacuum quantum mechanical data applied as it is to simulation of condensed phase provides high transferability for a wide range of chemical compounds. QMPFF3 demonstrates accuracy comparable with that of the FFs explicitly fitted to condensed phase data, but due to high transferability it is expected to be successful in simulating large molecular complexes.
authors.affiliation: Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia.
authors.forename: Alexander G
authors.initials: AG
authors.lastname: Donchev
authors.forename: Nikolay G
authors.initials: NG
authors.lastname: Galkin
authors.forename: Alexey A
authors.initials: AA
authors.lastname: Illarionov
authors.forename: Oleg V
authors.initials: OV
authors.lastname: Khoruzhii
authors.forename: Michael A
authors.initials: MA
authors.lastname: Olevanov
authors.forename: Vladimir D
authors.initials: VD
authors.lastname: Ozrin
authors.forename: Leonid B
authors.initials: LB
authors.lastname: Pereyaslavets
authors.forename: Vladimir I
authors.initials: VI
authors.lastname: Tarasov