Please use this identifier to cite or link to this item:
https://hdl.handle.net/2440/135700
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Type: | Journal article |
Title: | Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles |
Author: | Nguyen, H.T.L. Huang, D.M. |
Citation: | Journal of Chemical Physics, 2022; 156(18):1-19 |
Publisher: | AIP Publishing |
Issue Date: | 2022 |
ISSN: | 0021-9606 1089-7690 |
Statement of Responsibility: | Huong T. L. Nguyen and David M. Huanga |
Abstract: | We derive a systematic and general method for parameterizing coarse-grained molecular models consisting of anisotropic particles from fine-grained (e.g., all-atom) models for condensed-phase molecular dynamics simulations. The method, which we call anisotropic force-matching coarse-graining (AFM-CG), is based on rigorous statistical mechanical principles, enforcing consistency between the coarse-grained and fine-grained phase-space distributions to derive equations for the coarse-grained forces, torques, masses, and moments of inertia in terms of properties of a condensed-phase fine-grained system. We verify the accuracy and efficiency of the method by coarse-graining liquid-state systems of two different anisotropic organic molecules, benzene and perylene, and show that the parameterized coarse-grained models more accurately describe properties of these systems than previous anisotropic coarse-grained models parameterized using other methods that do not account for finite-temperature and many-body effects on the condensed-phase coarse-grained interactions. The AFM-CG method will be useful for developing accurate and efficient dynamical simulation models of condensed-phase systems of molecules consisting of large, rigid, anisotropic fragments, such as liquid crystals, organic semiconductors, and nucleic acids. |
Keywords: | Molecular dynamics; Many body problems; Anisotropic interactions; Rotational dynamics; Coarse-grained force fields; Condensed phase systems; Statistical mechanics; Liquid crystals; Organic semiconductors; Computer simulation |
Rights: | © 2022 Author(s). Published under an exclusive license by AIP Publishing |
DOI: | 10.1063/5.0085006 |
Published version: | http://dx.doi.org/10.1063/5.0085006 |
Appears in Collections: | Chemistry and Physics publications |
Files in This Item:
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hdl_135700.pdf | Published version | 7.5 MB | Adobe PDF | View/Open |
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