viewSq, a Visual Molecular Dynamics (VMD) Module for Calculating, Analyzing, and Visualizing X-ray and Neutron Structure Factors from Atomistic Simulations

Travis Mackoy, Bharat Kale, Michael E. Papka, Ralph A. Wheeler
January 2021
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Type
Journal article
Publication
Computer Physics Communications
"Molecular dynamics" "Fourier transform" "Simulation" "Structure factor"