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
Topics & Concepts
Atom (system on chip)Fourier transformMolecular dynamicsPhysicsFunction (biology)Range (aeronautics)CutoffFast Fourier transformRadial distribution functionDistribution (mathematics)Computational physicsStatistical physicsComputer scienceMathematicsAlgorithmQuantum mechanicsMaterials scienceMathematical analysisEmbedded systemBiologyEvolutionary biologyComposite materialMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyAdvanced Chemical Physics Studies