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A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics
Author(s) -
Hughes Zak E.,
Ren Emmanuel,
Thacker Joseph C. R.,
Symons Benjamin C. B.,
Silva Arnaldo F.,
Popelier Paul L. A.
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26111
Subject(s) - electrostatics , multipole expansion , polarizability , dipole , water model , intramolecular force , intermolecular force , point particle , quadrupole , chemical physics , molecular dynamics , chemistry , charge (physics) , molecule , statistical physics , computational chemistry , physics , classical mechanics , atomic physics , quantum mechanics
Key to progress in molecular simulation is the development of advanced models that go beyond the limitations of traditional force fields that employ a fixed, point charge‐based description of electrostatics. Taking water as an example system, the FFLUX framework is shown capable of producing models that are flexible, polarizable and have a multipolar description of the electrostatics. The kriging machine‐learning methods used in FFLUX are able to reproduce the intramolecular potential energy surface and multipole moments of a single water molecule with chemical accuracy using as few as 50 training configurations. Molecular dynamics simulations of water clusters (25–216 molecules) using the new FFLUX model reveal that incorporating charge‐quadrupole, dipole–dipole, and quadrupole–charge interactions into the description of the electrostatics results in significant changes to the intermolecular structuring of the water molecules. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.