A FFLUX Water ModelCitation formats

  • External authors:
  • Zak Hughes
  • Emmanuel Ren
  • Joseph Thacker
  • Benjamin Symons
  • Arnaldo Fernandes Da Silva Filho

Standard

A FFLUX Water Model : Flexible, Polarizable and with a Multipolar Description of Electrostatics. / Hughes, Zak; Ren, Emmanuel; Thacker, Joseph; Symons, Benjamin; Fernandes Da Silva Filho, Arnaldo; Popelier, Paul.

In: Journal of Computational Chemistry, Vol. 41, 2020, p. 619-628.

Research output: Contribution to journalArticlepeer-review

Harvard

Hughes, Z, Ren, E, Thacker, J, Symons, B, Fernandes Da Silva Filho, A & Popelier, P 2020, 'A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics', Journal of Computational Chemistry, vol. 41, pp. 619-628. https://doi.org/10.1002/jcc.26111

APA

Hughes, Z., Ren, E., Thacker, J., Symons, B., Fernandes Da Silva Filho, A., & Popelier, P. (2020). A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics. Journal of Computational Chemistry, 41, 619-628. https://doi.org/10.1002/jcc.26111

Vancouver

Hughes Z, Ren E, Thacker J, Symons B, Fernandes Da Silva Filho A, Popelier P. A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics. Journal of Computational Chemistry. 2020;41:619-628. https://doi.org/10.1002/jcc.26111

Author

Hughes, Zak ; Ren, Emmanuel ; Thacker, Joseph ; Symons, Benjamin ; Fernandes Da Silva Filho, Arnaldo ; Popelier, Paul. / A FFLUX Water Model : Flexible, Polarizable and with a Multipolar Description of Electrostatics. In: Journal of Computational Chemistry. 2020 ; Vol. 41. pp. 619-628.

Bibtex

@article{db6c73af9ea4468195e3e8b62a49aa12,
title = "A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics",
abstract = "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.",
author = "Zak Hughes and Emmanuel Ren and Joseph Thacker and Benjamin Symons and {Fernandes Da Silva Filho}, Arnaldo and Paul Popelier",
year = "2020",
doi = "10.1002/jcc.26111",
language = "English",
volume = "41",
pages = "619--628",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley & Sons Ltd",

}

RIS

TY - JOUR

T1 - A FFLUX Water Model

T2 - Flexible, Polarizable and with a Multipolar Description of Electrostatics

AU - Hughes, Zak

AU - Ren, Emmanuel

AU - Thacker, Joseph

AU - Symons, Benjamin

AU - Fernandes Da Silva Filho, Arnaldo

AU - Popelier, Paul

PY - 2020

Y1 - 2020

N2 - 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.

AB - 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.

U2 - 10.1002/jcc.26111

DO - 10.1002/jcc.26111

M3 - Article

VL - 41

SP - 619

EP - 628

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

ER -