Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]

Is Preservation of Symmetry Necessary for Coarse-Graining?

29 November 2019, Version 1
Working Paper
This content is a preprint and has not undergone peer review 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

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.

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

Metrics

2,788
805
0
Views
Downloads
Citations

License

CC logo
CC
BY logo
BY
NC logo
NC
ND logo
ND
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

Share