Commit 69f66cee authored by eric pellegrini's avatar eric pellegrini
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MDANSE (Molecular Dynamics Analysis for Neutron Scattering Experiments) is a
python application
for analyzing molecular dynamics simulation data.
MDANSE currently works on linux (ubuntu), macos and Windows.
There is little system-specific
code in MDANSE itself, so porting MDANSE to other systems should be
straightforward. However, we cannot
provide any support for this.
MDANSE (**M**olecular **D**ynamics **A**nalysis for **N**eutron **S**cattering
**E**xperiments) 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, MacOS and Windows.
MDANSE is developed and maintained by:
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