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Issue 34, 2018
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Understanding three-body contributions to coarse-grained force fields

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Abstract

Coarse-graining is a systematic reduction of the number of degrees of freedom used to describe a system of interest. Coarse-graining can be thought of as a projection on the coarse-grained degrees of freedom and is therefore dependent on the number and type of basis functions used to represent the coarse-grained force field. We show that many-body extensions of the coarse-grained force field can result in substantial changes of the two-body interactions, making them much more attractive at short distances. This interplay can be alleviated by first parametrizing the two-body potential and then fitting the additional three-body contribution to the residual forces. The approach is illustrated on liquid water where three-body interactions are essential to reproduce the structural properties, and liquid methanol where two-body interactions are sufficient to reproduce the main structural features of the atomistic system. Furthermore, we demonstrate that the structural and thermodynamic accuracy of the coarse-grained models can be controlled by varying the magnitude of the three-body interactions. Our findings motivate basis set extensions which separate the many-body contributions of different order.

Graphical abstract: Understanding three-body contributions to coarse-grained force fields

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Publication details

The article was received on 01 Feb 2018, accepted on 10 Aug 2018 and first published on 10 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP00746B
Citation: Phys. Chem. Chem. Phys., 2018,20, 22387-22394
  • Open access: Creative Commons BY license
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    Understanding three-body contributions to coarse-grained force fields

    C. Scherer and D. Andrienko, Phys. Chem. Chem. Phys., 2018, 20, 22387
    DOI: 10.1039/C8CP00746B

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