MDANSE (Molecular Dynamics Analysis for Neutron Scattering Experiments)

MDANSE is a python application designed for computing neutron observables from molecular dynamics trajectories that can be directly compared with neutron scattering experiments, particularly inelastic and quasi-elastic neutron scattering spectroscopies.

MDANSE has intercaes with molecular dynamics softwares such as CASTEP, VASP, DMOL, Gromacs, DLPOY, CHARMM, LAMMPS, PBD, DFTB etc.

MDANSE can be run on Linux, Windows and McOS.

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).

Download MDANSE from here
Users Guide is availble here
Visit Webpage https://mdanse.org/

To join the project contact:
Dr. Sanghamitra Mukhopadhyay ([email protected])
ISIS Neutron and Muon Source
Rutherford Appleton Laboratory
Didcot, UK