Symmetric Molecular Dynamics

2022/04/03 by Cox, Sam, White, Andrew D.
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Statistical Mechanics (cond-mat.stat-mech)

paper · doi:10.48550/arxiv.2204.01114

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.

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