Welcome to MDANSE’s documentation!
Note
This is the documentation of the MDANSE 2.0 release. The documentation, just like the code itself, is still under development.
Useful links: MDANSE Project Website | MDANSE GitHub Page
MDANSE (Molecular Dynamics Analysis for Neutron Scattering Experiments) is a Python application designed for computing neutron observables from molecular dynamics (MD) trajectories that can be directly compared with neutron scattering experiments, particularly inelastic and quasi-elastic neutron scattering spectroscopies.
MDANSE can analyse MD trajectories from a variety of MD simulation software such as CASTEP, VASP, DMOL, Gromacs, DL_POLY, CHARMM, LAMMPS, DFTB and etc., and provides both graphical user interface (GUI) and command line interfaces.
This project is built on the development published previously: G. Goret, B. Aoun, E. Pellegrini, “MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations”, J Chem Inf Model. 57(1):1-5 (2017).