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. MDANSE is written in Python and currently works on Linux/debian, MacOS and Windows.
|Licenses||GNU General Public License 3.0|
|Categories||Sample simulation Molecular Dynamics|
|Hardware Requirements||-||Platforms||Mac OS Linux Windows|
|Input Formats||PDB XDATCAR ASCII|
|Output Formats||NetCDF ASCII|
|There is not a how-to for this software.|
|Documentation / Tutorials|
|There are no tutorials or documentation for this software.|
G. Goret, B. Aoun, and E. Pellegrini: "MDANSE: An interactive environment for Molecular Dynamics Simulations", J. Chem. Inf. Model. (2017)
|Instruments||This software is not associated to any instruments.|