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Is preservation of symmetry necessary for coarse-graining?

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Abstract

There is a need for theory on how to group atoms in a molecule to define a coarse-grained (CG) mapping. This article investigates the importance of preserving symmetry of the underlying molecular graph of a given molecule when choosing a CG mapping. 26 CG models of seven alkanes with three different CG techniques were examined. We unexpectedly find preserving symmetry has no consistent effect on CG model accuracy regardless of CG method or comparison metric.

Graphical abstract: Is preservation of symmetry necessary for coarse-graining?

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Article information


Submitted
29 Apr 2020
Accepted
19 Jun 2020
First published
19 Jun 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Is preservation of symmetry necessary for coarse-graining?

M. Chakraborty, J. Xu and A. D. White, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP02309D

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