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、可极化且具有多极静电描述

分子模拟进展的关键是开发先进的模型，这些模型超越了采用基于固定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 框架显示出能够生成灵活、可极化并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最少 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 模型对水团簇（25-216 个分子）的分子动力学模拟表明，结合电荷四极、偶极-偶极、和四极-电荷相互作用对静电的描述导致水分子的分子间结构发生显着变化。© 2019 作者。Wiley Periodicals, Inc. 出版的《计算化学杂志》。