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Is Preservation of Symmetry Necessary for Coarse-Graining?

preprint
submitted on 22.11.2019 and posted on 29.11.2019 by Maghesree Chakraborty, Jinyu Xu, Andrew White
This work investigates how preservation of molecular symmetry affects accuracy of coarse-grained (CG) molecular dynamics simulation. We studied 26 mapping operators for 7 molecules to find that it has little effect on accuracy of CG simulations.

Funding

CDS&E: D3SC: Applying Video Segmentation to Coarse-grain Mapping Operators in Molecular Simulations

Directorate for Mathematical & Physical Sciences

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History

Email Address of Submitting Author

andrew.white@rochester.edu

Institution

University of Rochester

Country

United States

ORCID For Submitting Author

0000-0002-6647-3965

Declaration of Conflict of Interest

no conflict of interest

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Read the published paper

in Physical Chemistry Chemical Physics

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