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

Zak Hughes, Emmanuel Ren, Joseph Thacker, Benjamin Symons, Arnaldo Fernandes Da Silva Filho, Paul Popelier

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)619-628
Number of pages10
JournalJournal of Computational Chemistry
Early online date20 Nov 2019
Publication statusPublished - 2020


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