(233a) Symmetric Molecular Dynamics | AIChE

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(233a) Symmetric Molecular Dynamics

Authors 

White, A. - Presenter, University of Rochester
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.

Topics 

Computational Molecular Engineering

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