Symmetric Molecular Dynamics

[Image: see text] We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics.

Detalles Bibliográficos
Autores principales: Cox, Sam, White, Andrew D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281392/
https://www.ncbi.nlm.nih.gov/pubmed/35699649
http://dx.doi.org/10.1021/acs.jctc.2c00401
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author Cox, Sam
White, Andrew D.
author_facet Cox, Sam
White, Andrew D.
author_sort Cox, Sam
collection PubMed
description [Image: see text] We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics.
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spelling pubmed-92813922022-07-15 Symmetric Molecular Dynamics Cox, Sam White, Andrew D. J Chem Theory Comput [Image: see text] We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics. American Chemical Society 2022-06-14 2022-07-12 /pmc/articles/PMC9281392/ /pubmed/35699649 http://dx.doi.org/10.1021/acs.jctc.2c00401 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Cox, Sam
White, Andrew D.
Symmetric Molecular Dynamics
title Symmetric Molecular Dynamics
title_full Symmetric Molecular Dynamics
title_fullStr Symmetric Molecular Dynamics
title_full_unstemmed Symmetric Molecular Dynamics
title_short Symmetric Molecular Dynamics
title_sort symmetric molecular dynamics
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281392/
https://www.ncbi.nlm.nih.gov/pubmed/35699649
http://dx.doi.org/10.1021/acs.jctc.2c00401
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AT whiteandrewd symmetricmoleculardynamics

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