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The radial distribution function is an important measure because several key thermodynamic properties, such as potential energy and pressure can be calculated from it. For a 3-D system where particles interact via pairwise potentials, the potential energy of the system can be calculated as follows: [ 6 ]
Lemkul et al. have used steered molecular dynamics simulations to calculate the potential of mean force to assess the stability of Alzheimer's amyloid protofibrils. [6] Gosai et al. have also used umbrella sampling simulations to show that potential of mean force decreases between thrombin and its aptamer (a protein-ligand complex) under the ...
One common correlation function is the radial distribution function which is seen often in statistical mechanics and fluid mechanics. The correlation function can be calculated in exactly solvable models (one-dimensional Bose gas, spin chains, Hubbard model) by means of Quantum inverse scattering method and Bethe ansatz .
Approximate solutions for the pair distribution function in the extensional and compressional sectors of shear flow and hence the angular-averaged radial distribution function can be obtained, as shown in Ref., [6] which are in good parameter-free agreement with numerical data up to packing fractions .
The Gaussian function has a 1/e 2 diameter (2w as used in the text) about 1.7 times the FWHM.. At a position z along the beam (measured from the focus), the spot size parameter w is given by a hyperbolic relation: [1] = + (), where [1] = is called the Rayleigh range as further discussed below, and is the refractive index of the medium.
Consider the scattering of a beam of wavelength by an assembly of particles or atoms stationary at positions , =, …,.Assume that the scattering is weak, so that the amplitude of the incident beam is constant throughout the sample volume (Born approximation), and absorption, refraction and multiple scattering can be neglected (kinematic diffraction).
The pair distribution function describes the distribution of distances between pairs of particles contained within a given volume. [1] Mathematically, if a and b are two particles, the pair distribution function of b with respect to a, denoted by () is the probability of finding the particle b at distance from a, with a taken as the origin of coordinates.
A radial function is a function : [,).When paired with a norm on a vector space ‖ ‖: [,), a function of the form = (‖ ‖) is said to be a radial kernel centered at .A radial function and the associated radial kernels are said to be radial basis functions if, for any finite set of nodes {} =, all of the following conditions are true: