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MDANSE

The Computing for Science (CS) group supports ILL scientists, students and visitors in a number of activities including data analysis, instrument simulation and sample simulation.

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All Software

MDANSE - an interactive analysis program for Molecular Dynamics simulations

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.

It can also compute quantities such as the mean-square displacement, the velocityautocorrelation 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. MDANSE is written in Python and currently works on Linux, MacOS and Windows.

Snapshots


Molecular viewer showing a Molecular Dynamics trajectory

Elevation plot of a bidimensional function

Website

The website for MDANSE can be found here. You will find there the latest installers for your corresponding platform and various documentation.

Repository

The git repository for MDANSE ca be found here

References

G. Goret, B. Aoun, E.Pellegrini (2017). MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations. J. Chem. Inf. Model. 57(1), 1-5. Link here.

Contacts

 

Dr Eric Pellegrini

Main developer

Computing for Science Group

ILL-4 2nd floor

send me an Email

 

Dr Miguel Gonzalez

Scientific advisor

Computing for Science Group

ILL-4 2nd floor

send me an Email