Welcome to MDANSE’s documentation!
Useful links: MDANSE GitHub | MDANSE-Examples GitHub
MDANSE (Molecular Dynamics Analysis for Neutron Scattering Experiments) is a Python application designed for computing neutron observables from molecular dynamics (MD) trajectories. The results can be directly compared with neutron scattering experiments, particularly inelastic and quasi-elastic neutron scattering spectroscopies.
MDANSE can analyse MD trajectories produced by different simulation software, including CASTEP, VASP, Gromacs, DL_POLY, CHARMM, LAMMPS, DFTB and CP2K. General-purpose trajectory converters using external libraries (ASE, mdtraj and MDAnalysis) are also available in MDANSE.
The recommended way of working with MDANSE is via the graphical user interface (GUI) provided by the MDANSE_GUI Python package. However, it is also possible to install only the core MDANSE package and use it to run analysis scripts (also the scripts created in the GUI on another platform).
The MDANSE project has been published previously in: G. Goret, B. Aoun, E. Pellegrini, “MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations”, J. Chem. Inf. Model. 2017, 57, 1, 1–5.