对称分子动力学。

Department of Chemical Engineering, University of Rochester, Rochester, New York 14627, United States.

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

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.

我们推导出一种分子动力学的表述方式，它只产生对称的构型。我们将其应用于所有 2D 平面和 3D 空间群。使用对称分子动力学创建了所有平面群下的 2D Lennard-Jones 晶体图集。