Force Field for Water Based on Neural Network

The Journal of Physical Chemistry Letters
Hao Wang, Weitao Yang

Abstract

We developed a novel neural network-based force field for water based on training with high-level ab initio theory. The force field was built based on an electrostatically embedded many-body expansion method truncated at binary interactions. The many-body expansion method is a common strategy to partition the total Hamiltonian of large systems into a hierarchy of few-body terms. Neural networks were trained to represent electrostatically embedded one-body and two-body interactions, which require as input only one and two water molecule calculations at the level of ab initio electronic structure method CCSD/aug-cc-pVDZ embedded in the molecular mechanics water environment, making it efficient as a general force field construction approach. Structural and dynamic properties of liquid water calculated with our force field show good agreement with experimental results. We constructed two sets of neural network based force fields: nonpolarizable and polarizable force fields. Simulation results show that the nonpolarizable force field using fixed TIP3P charges has already behaved well, since polarization effects and many-body effects are implicitly included due to the electrostatic embedding scheme. Our results demonstrate that the e...Continue Reading

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Citations

Oct 10, 2019·Physical Chemistry Chemical Physics : PCCP·Wen-Kai ChenGanglong Cui
Jun 23, 2020·Physical Chemistry Chemical Physics : PCCP·Wojciech PlazinskiAgnieszka Brzyska
Jun 4, 2020·The Journal of Chemical Physics·Pavlo O DralGábor Csányi
Jul 1, 2019·The Journal of Chemical Physics·Gunnar SchmitzOve Christiansen
Apr 2, 2021·The Journal of Physical Chemistry. B·John J Karnes, Ilan Benjamin
Dec 4, 2019·The Journal of Physical Chemistry Letters·Wen-Kai ChenGanglong Cui
Mar 2, 2019·The Journal of Physical Chemistry Letters·Alireza Moradzadeh, Narayana R Aluru
Dec 15, 2018·Journal of Chemical Theory and Computation·Hao Wang, Weitao Yang
Nov 8, 2018·The Journal of Physical Chemistry Letters·Wen-Kai ChenGanglong Cui
Jul 12, 2019·The Journal of Physical Chemistry. a·Mingyuan XuJohn Z H Zhang
Dec 15, 2020·The Journal of Physical Chemistry Letters·Yanqiang HanJinjin Li
Dec 18, 2018·The Journal of Physical Chemistry. B·Pan ZhangWeitao Yang
Mar 4, 2020·The Journal of Physical Chemistry Letters·Pavlo O Dral
Sep 22, 2020·The Journal of Physical Chemistry Letters·Qunchao TongJijun Zhao
Sep 21, 2021·The Journal of Physical Chemistry. B·Alberto TorresAlexandre R Rocha

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