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

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...

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Detalles Bibliográficos
Autores principales: Hughes, Zak E., Ren, Emmanuel, Thacker, Joseph C. R., Symons, Benjamin C. B., Silva, Arnaldo F., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2019
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7004022/
https://www.ncbi.nlm.nih.gov/pubmed/31747059
http://dx.doi.org/10.1002/jcc.26111

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7004022/
https://www.ncbi.nlm.nih.gov/pubmed/31747059
http://dx.doi.org/10.1002/jcc.26111

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