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
Descripción
Sumario:[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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