Pacote: python3-dynasor (2.1-2)

[ Fonte: python-dynasor  ]

Molecular dynamics trajectory analysis

dynasor is a tool for calculating total and partial dynamic structure factors as well as related correlation functions from molecular dynamics (MD) simulations. Analysis of these functions enables one to access the dynamics of a system without resorting to perturbative approaches. By combining in particular the structure factor with the cross sections (or form factors) of, e.g., neutrons, X-rays or electrons, it is also possible to directly predict experimental spectra.

Specifically dynasor can be used to calculate the following quantities:

 * Partial and total dynamic structure factors, including the incoherent (or self) part
 * Partial and total static structure factors
 * Partial and total intermediate scattering functions
 * Longitudinal and transverse, partial and total, current correlations
 * Spectral energy densities

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