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Commit 8fdebb31 authored by eric pellegrini's avatar eric pellegrini
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Package: MDANSE
Package: mdanse
Version: 1.0.0
Architecture: amd64
Depends: python-wxmpl, pyro, python-vtk
Section: Science
Priority: optional
Maintainer: E.C. Pellegrini <>
Description: MDANSE - Molecular Dynamics Analysis for Neutron Scattering Experiments.
MDANSE is an interactive analysis program for Molecular Dynamics simulations. It is especially designed for the computation and decomposition of neutron scattering spectra, but also computes other quantities.
This distribution includes the Molecular Modelling Toolkit (MMTK), a library which contains a wide range of algorithms that are used in molecular simulations and modelling. It is particularly useful for data analysis and visualization, but also contains standard techniques such as energy minimization and Molecular Dynamics.
The installation location is /usr/local/mdanse.
Example files are in /usr/share/doc/mdanse.
Packaged by E.C. Pellegrini, ILL.
MDANSE (Molecular Dynamics Analysis for Neutron Scattering Experiments) is a python application designed for computing properties that can be directly compared with neutron scattering experiments such as the coherent and incoherent intermediate scattering functions and their Fourier transforms, the elastic incoherent structure factor, the static coherent structure factor or the radial distribution function. Moreover, it can also compute quantities such as the mean-square displacement, the velocity autocorrelation function as well as its Fourier Transform (the so-called vibrational density of states) enlarging the scope of the program to a broader range of physico-chemical properties.
Most of MDANSE calculations can be applied to the whole system or to arbitrary subsets that can be defined in the graphical interface while less common selections can be specified via the command-line interface.
Developed, maintained and packaged by E. Pellegrini, ILL.
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