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MM XRD: Free open-source: Java 3D applet or standalone program: Ovito: MM XRD EM MD: Free open-source: Python [13] [14] PyMOL: MM XRD SMI EM: Open-source [15] Python [16] [self-published source?] According to the author, almost 1/4 of all published images of 3D protein structures in the scientific literature were made via PyMOL. [citation ...
To determine the crystallographic orientation of the grains in the considered sample, the following software packages are in use: Fable [8] and GrainSpotter. [9] Reconstructing the 3D shape of the grains is nontrivial and three approaches are available to do so, respectively based on simple back-projection, forward projection, algebraic ...
The results were presented to the Bavarian Academy of Sciences and Humanities in June 1912 as "Interferenz-Erscheinungen bei Röntgenstrahlen" (Interference phenomena in X-rays). [ 20 ] [ 21 ] Von Laue developed a law that connects the scattering angles and the size and orientation of the unit-cell spacings in the crystal, for which he was ...
Users can download the raw PAE data for all residue pairs in a custom JSON format for further analysis or visualization using a programming language such as Python. The format of the JSON file is as follows:
X-ray diffraction computed tomography is an experimental technique that combines X-ray diffraction with the computed tomography data acquisition approach. X-ray diffraction (XRD) computed tomography (CT) was first introduced in 1987 by Harding et al. [1] using a laboratory diffractometer and a monochromatic X-ray pencil beam.
William Lawrence Bragg proposed a model where the incoming X-rays are scattered specularly (mirror-like) from each plane; from that assumption, X-rays scattered from adjacent planes will combine constructively (constructive interference) when the angle θ between the plane and the X-ray results in a path-length difference that is an integer ...
Typically the curves are staggered both across the screen and vertically, with "nearer" curves masking the ones behind. The result is a series of "mountain" shapes that appear to be side by side. The waterfall plot is often used to show how two-dimensional information changes over time or some other variable such as rotational speed.
calculation of () Radial distribution function for the Lennard-Jones model fluid at =, =.. In statistical mechanics, the radial distribution function, (or pair correlation function) () in a system of particles (atoms, molecules, colloids, etc.), describes how density varies as a function of distance from a reference particle.