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The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

preprint
submitted on 17.06.2019 and posted on 18.06.2019 by Zak E. Hughes, emmanuel ren, Joseph C. R. Thacker, benjamin symons, arnaldo silva, Paul Popelier
This is the first time that kriging models of any system (here the water monomer) are interacting with each other. The kriging models predict the multipole moments as well as the internal energies (steric, Coulombic and exchange) of each atom in water. As a result fully polarisable simulations of water clusters, with multipolar electrostatics is now possible.This advance is a first important step in the establishment of a water potential for the quantum topological force field FFLUX.

History

Email Address of Submitting Author

pla@manchester.ac.uk

Institution

University of Manchester

Country

United Kingdom

ORCID For Submitting Author

0000-0001-9053-1363

Declaration of Conflict of Interest

None

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