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Symmetric Molecular Dynamics
Journal of Chemical Theory and Computation ( IF 5.5 ) Pub Date : 2022-06-14 , DOI: 10.1021/acs.jctc.2c00401
Sam Cox 1 , Andrew D White 1
Affiliation  

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.

中文翻译:

对称分子动力学

我们推导出仅产生对称配置的分子动力学公式。我们为所有 2D 平面和 3D 空间组实现它。使用对称分子动力学创建了所有平面组下的 2D Lennard-Jones 晶体图谱。
更新日期:2022-06-14
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