Symmetric Molecular Dynamics

J Chem Theory Comput. 2022 Jul 12;18(7):4077-4081. doi: 10.1021/acs.jctc.2c00401. Epub 2022 Jun 14.

Abstract

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.

MeSH terms

  • Molecular Dynamics Simulation*