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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 .
Toggle the table of contents. Hypernetted-chain equation. Add languages ... It is commonly used in fluid theory to obtain e.g. expressions for the radial distribution ...
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 .
In directional statistics, the projected normal distribution (also known as offset normal distribution, angular normal distribution or angular Gaussian distribution) [1] [2] is a probability distribution over directions that describes the radial projection of a random variable with n-variate normal distribution over the unit (n-1)-sphere.
Specifically, if the mass-density at time t=0 is given by a Dirac delta, which essentially means that the mass is initially concentrated in a single point, then the mass-distribution at time t will be given by a Gaussian function, with the parameter a being linearly related to 1/ √ t and c being linearly related to √ t; this time-varying ...
where A is the molecular interaction energy parameter, B is the co-volume parameter, ¯ is the mole-average chain length, g(β) is the radial distribution function (RDF) evaluated at contact, and β is the reduced volume. The CPC model combines the simplicity and speed compared to other complex models used to model polymers.