Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization

Arntsen, Christopher; Chen, Chen; Voth, Gregory A.

doi:10.1016/j.cplett.2017.04.064

Title: Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization

Abstract

We present two new multiscale molecular dynamics (MS-RMD) models for the hydrated excess proton in water developed directly from ab initio molecular dynamics (AIMD) simulation data of the same system. The potential of mean force along the proton transfer reaction coordinate and radial distribution functions for the MS-RMD models are shown to faithfully reproduce those of AIMD. The models are developed using an algorithm based on relative entropy minimization, thus demonstrating the ability of the method to rapidly generate accurate and highly efficient reactive MD force fields.

Authors:

Arntsen, Christopher ^[1]; Chen, Chen ^[2];

^[1]

Univ. of Chicago, IL (United States). James Franck Inst., Inst. for Biophysical Dynamics and Dept. of Chemistry
Univ. of Chicago, IL (United States). James Franck Inst., Inst. for Biophysical Dynamics and Dept. of Chemistry; Wuhan Univ. (China). Hubei Key Lab. of Electrochemical Power and College of Chemistry and Molecular Sciences

Publication Date:: Sat Apr 22 00:00:00 EDT 2017

Research Org.:: Univ. of Chicago, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Institutes of Health (NIH); National Natural Science Foundation of China (NSFC); China Scholarship Council (CSC)

OSTI Identifier:: 1463089

Alternate Identifier(s):: OSTI ID: 1565978; OSTI ID: 1582243

Grant/Contract Number:: SC0005418; R01-GM053148; 21303123; 21303124; 201306275019

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Volume: 683; Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Reactive molecular dynamics; Hydrated excess proton; Relative entropy minimization; Acids; Multiscale modeling

Citation Formats


                    Arntsen, Christopher, Chen, Chen, and Voth, Gregory A. Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization.  United States: N. p., 2017. 
Web.  doi:10.1016/j.cplett.2017.04.064.

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                    Arntsen, Christopher, Chen, Chen, & Voth, Gregory A. Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization.  United States.  https://doi.org/10.1016/j.cplett.2017.04.064

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                    Arntsen, Christopher, Chen, Chen, and Voth, Gregory A. Sat .  
"Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization".  United States.  https://doi.org/10.1016/j.cplett.2017.04.064.  https://www.osti.gov/servlets/purl/1463089.

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@article{osti_1463089,

  title        = {Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization},

  author       = {Arntsen, Christopher and Chen, Chen and Voth, Gregory A.},

  abstractNote = {We present two new multiscale molecular dynamics (MS-RMD) models for the hydrated excess proton in water developed directly from ab initio molecular dynamics (AIMD) simulation data of the same system. The potential of mean force along the proton transfer reaction coordinate and radial distribution functions for the MS-RMD models are shown to faithfully reproduce those of AIMD. The models are developed using an algorithm based on relative entropy minimization, thus demonstrating the ability of the method to rapidly generate accurate and highly efficient reactive MD force fields.},

  doi          = {10.1016/j.cplett.2017.04.064},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 683,

  place        = {United States},

  year         = {Sat Apr 22 00:00:00 EDT 2017},

  month        = {Sat Apr 22 00:00:00 EDT 2017}

}

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https://doi.org/10.1016/j.cplett.2017.04.064

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Cited by: 4 works

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Figures / Tables:

Figure 1: Comparisons of RDFs between atoms of the hydronium ion (*) and water molecules: (a) O*–O_W; (b) H*–O_W; (c) O*–H_W; (d) H*–H_W.

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