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

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A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2019-11-20 , DOI: 10.1002/jcc.26111
Zak E Hughes _{1,

2,

3} , Emmanuel Ren _{1,

2} , Joseph C R Thacker _{1,

2} , Benjamin C B Symons _{1,

2} , Arnaldo F Silva _{1,

2} , Paul L A Popelier _{1,

2}

Affiliation

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. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.

中文翻译：

FFLUX 水模型：灵活、可极化且具有静电的多极描述

分子模拟进步的关键是先进模型的开发，这些模型超越了采用固定的、基于点电荷的静电描述的传统力场的局限性。以水作为示例系统，FFLUX 框架能够生成灵活、可极化且具有静电多极描述的模型。 FFLUX 中使用的克里金机器学习方法能够使用少至 50 个训练配置以化学精度重现单个水分子的分子内势能表面和多极矩。使用新的 FFLUX 模型对水簇（25-216 个分子）进行的分子动力学模拟表明，将电荷-四极、偶极-偶极和四极-电荷相互作用纳入静电描述中会导致水的分子间结构发生显着变化分子。 © 2019 作者。《计算化学杂志》由 Wiley periodicals, Inc. 出版

更新日期：2019-11-20

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