University of Illinois Urbana-Champaign

Symmetry-constrained Molecular Dynamics

Cox, Sam

Content Files
MK06_1.pptx
6473.pdf

Permalink

https://hdl.handle.net/2142/116901

Description

Title
Symmetry-constrained Molecular Dynamics
Author(s)
Cox, Sam
Contributor(s)
White, Andrew
Issue Date
2022-06-20
Keyword(s)
Mini-symposium: Machine Learning
Abstract
\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.15]{wallpaper.eps} \end{wrapfigure} Molecular dynamics is a popular tool for molecular structure prediction, but the application into crystal structures has been limited by the inability to treat point group symmetries. For this reason, many space groups are inaccessible in typical molecular dynamics, though the inaccessible space groups are often desirable. We propose symmetry-constrained molecular dynamics as a new approach to address these space groups. This method allows all point group symmetries to be accessible in molecular dynamics simulations. Because there is a small number of possible space groups, these can be enumerated, as shown in this work. Spectroscopy and molecular dynamics are mutually beneficial techniques to understand systems more fully, and spectroscopy has deep roots in symmetry, as symmetries give insight into chemical shift prediction, for molecules and crystals. Therefore, this work bridges the gap between spectroscopy and structure prediction by molecular dynamics.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116901
DOI
https://doi.org/10.15278/isms.2022.MK06
Copyright and License Information
Copyright 2022 held by the authors

Owning Collections

Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY