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dc.contributor.authorHughes, Zak E.
dc.contributor.authorRen, E.
dc.contributor.authorThacker, J.C.R.
dc.contributor.authorSymons, B.C.B.
dc.contributor.authorSilva, A.F.
dc.contributor.authorPopelier, P.L.A.
dc.date.accessioned2020-06-26T16:04:52Z
dc.date.accessioned2020-08-04T13:49:38Z
dc.date.available2020-06-26T16:04:52Z
dc.date.available2020-08-04T13:49:38Z
dc.date.issued2020-03
dc.identifier.citationHughes ZE, Ren E, Thacker JCR et al (2020) A FFLUX water model: flexible, polarizable and with a multipolar description of electrostatics. Journal of Computational Chemistry. 41(7): 619-628.en_US
dc.identifier.urihttp://hdl.handle.net/10454/17932
dc.descriptionYesen_US
dc.description.abstractKey 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.en_US
dc.description.sponsorshipEPSRC. Grant Number: K005472en_US
dc.language.isoenen_US
dc.rights© 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. This is an open access article under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits use, distribution and reproduction in any medium, provided the original work is properly cited.en_US
dc.subjectMolecular dynamicsen_US
dc.subjectMachine learningen_US
dc.subjectQuantum chemical topologyen_US
dc.subjectWater simulationen_US
dc.subjectMultipole momentsen_US
dc.titleA FFLUX water model: flexible, polarizable and with a multipolar description of electrostaticsen_US
dc.status.refereedYesen_US
dc.date.Accepted2019-10-31
dc.date.application2019-11-20
dc.typeArticleen_US
dc.type.versionPublished versionen_US
dc.identifier.doihttps://doi.org/10.1002/jcc.26111
dc.date.updated2020-06-26T15:04:52Z
refterms.dateFOA2020-08-04T13:51:11Z


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