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dynasor

Description

dynasor website

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

Environment Modules

Run module spider dynasor to find out what environment modules are available for this application.

Environment Variables

  • HPC_DYNASOR_DIR - installation directory
  • HPC_DYNASOR_BIN - executable directory

Categories

Molecular_Dynamics