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Is Preservation of Symmetry Necessary for Coarse-Graining?

29 November 2019, Version 1
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

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.

Keywords

coarse-grained mappings
symmetry
alkanes

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Now Published

Is preservation of symmetry necessary for coarse-graining? [opens in a new tab]
Maghesree Chakraborty, Jinyu Xu, Andrew D. White journal article
Physical Chemistry Chemical Physics , Volume 22, Issue 26
Online publication date: 2020

Version History

Nov 29, 2019 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.10728128.v1
D O I: 10.26434/chemrxiv.10728128.v1 [opens in a new tab]

Funding

Directorate for Mathematical & Physical Sciences
1764415
CDS&E: D3SC: Applying Video Segmentation to Coarse-grain Mapping Operators in Molecular Simulations
https://app.dimensions.ai/details/grant/grant.7703289 [opens in a new tab]

Author’s competing interest statement

no conflict of interest

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