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Updated: Jun 27, 2026
Microcrystallography of Protein Crystals and In Cellulo Diffraction
Published on: July 21, 2017
Accurate determination of crystal structures based on averaged local bond order parameters
Wolfgang Lechner1, Christoph Dellago
1Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.
Abstract:
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself. As demonstrated using soft particle systems, this averaging procedure considerably improves the accuracy with which different crystal structures can be distinguished.
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