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.
Introduction
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.
To do this, it interfaces with a variety of MD simulation software such as CASTEP, VASP, DMOL, Gromacs, DL_POLY, CHARMM, LAMMPS, PBD, DFTB etc., and provides both a graphical user interface (GUI) and a command line interface.
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).