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A FFLUX Water Model: Flexible,Polarizable and with a Multipolar Description of Electrostatics |
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| Authors: | Zak E. Hughes Emmanuel Ren Joseph C. R. Thacker Benjamin C. B. Symons Arnaldo F. Silva Paul L. A. Popelier |
| Affiliation: | 1. Manchester Institute of Biotechnology, The University of Manchester, Manchester, M1 7DN United Kingdom;2. Manchester Institute of Biotechnology, The University of Manchester, Manchester, M1 7DN United Kingdom Department of Chemistry, The University of Manchester, Manchester, M13 9PL United Kingdom |
| Abstract: | |
| Keywords: | molecular dynamics machine learning quantum chemical topology water simulation multipole moments |