title: Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations.
abstract: The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Thermodynamics and Energy Technology, Department of Mechanical Engineering, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Köster
authors.affiliation: Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Spura
authors.affiliation: Thermodynamics and Energy Technology, Department of Mechanical Engineering, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
authors.forename: Gábor
authors.initials: G
authors.lastname: Rutkai
authors.affiliation: Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
authors.forename: Jan
authors.initials: J
authors.lastname: Kessler
authors.affiliation: Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
authors.forename: Hendrik
authors.initials: H
authors.lastname: Wiebeler
authors.affiliation: Thermodynamics and Energy Technology, Department of Mechanical Engineering, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
authors.forename: Jadran
authors.initials: J
authors.lastname: Vrabec
authors.affiliation: Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
authors.forename: Thomas D
authors.initials: TD
authors.lastname: Kühne
keywords: Monte Carlo; ab initio; force matching; liquid water; molecular dynamics