Paket: python3-dynasor (2.1-2)

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Externe Ressourcen:

Homepage [dynasor.materialsmodeling.org]

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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dep: python3

interactive high-level object-oriented language (default python3 version)
dep: python3-ase

Atomic Simulation Environment (Python 3)
dep: python3-mdanalysis

analyse molecular dynamics files and trajectories
dep: python3-numba

native machine code compiler for Python 3
dep: python3-numpy

Python library for numerical computations (Python 3)
dep: python3-pandas

data structures for "relational" or "labeled" data

python3-dynasor herunterladen

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