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

18 June 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


Molecular Dynamics Simulation Molecular dynamics
Machine learning
Gaussian Process Regression (GPR)
Kriging Machine Learning
Quantum Chemical Topology (QCT)
multipole moments

Supplementary materials

SI water1 final


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