MDANSE project
02 Jun 2021



Molecular Dynamics Analysis of Neutron Scattering Experiments





​Inelastic and quasi-elastic neutron scattering (INS and QENS, respectively) spectroscopy are useful tools for probing molecular dynamics in materials.  Atomistic simulations, particularly molecular dynamics (MD) simulations are being used increasingly for analysis of these data.   However, predicting neutron observables from MD trajectories is not straightforward. A number of operations, such as calculations of velocity auto- and cross-correlation functions, Fourier transformations and convolutions with instrument parameters are required to calculate neutron observables that can be compared directly with experimental data.

Some of these steps were implemented in the open source MDANSE (Molecular Dynamics Analysis of Neutron Scattering Experiments). This software has interface with more than ten MD codes including some ab-initio MD codes, such as CASTEP, VASP, DMOL, Gromacs, DL_POY, CHARMM, LAMMPS, PBD, DFTB etc. showing potential to be used widely. ​

In the current project, we have taken the initiative to upgrade the MDANSE code  so that it would be easy to use and compile, written in python3 and dependencies transferred from NetCDF to HDF  in addition to reducing dependencies on some old software, such as Pyro. Individual scripts from this developed utility can be accessed by users for their particular use wit​hout using the full code. ​​

The sustainable software and utility will be an asset to the future ​neutron scattering community for atomis​tic simulations and neutron scattering data analysis. 


Latest executables (version 1.5.1) can be downloaded from here:

Windows10 : ​

MacOS (intel/M1) :

Ubuntu (22.04) :​​

Ubuntu (21.04) :

​Ubuntu (20.04) :

Ubuntu (18.04) : ​​​​​

Nightly Builds

Windows10 :

MacOS (intel/M1)​ :  MacOS

Ubuntu (22.04) :​​

Ubuntu (21.04) :

​Ubuntu (20.04) :

Ubuntu (18.04) : ​​​​​

Last updated 25th October, 2022

User Guide can be available here​ : RAL-TR-2022-003.pdf

​The update about MDANSE software will be available in MDANSE github page​. 

The training materials of MDANSE school will be available here​


If you find MDANSE useful for your research, please cite the following paper in your publications:

  • ​MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations, G. Goret, B. Aoun, and E. Pellegrini, Journal of Chemical Information and Modeling 2017 57 (1), 1-5, [DOI: 10.1021/acs.jcim.6b00571​]


MDANSE is a modern interface for analysis of molecular dynamics trajectories from a wide range of simulation packages. It started as a fork of version 3 of the nMOLDYN program.  Visit the Acknowledgement​ page for more details and history of the software. 

The MDANSE project is supported by Ada Lovelace Centre, ISIS Neutron and Muon Source, Science and Technology Facilities Council, UKRI, and the Institut Laue-Langevin (Grenoble, France). Past financial support from the French Agence Nationale de la Recherche (ANR) through contracts No. ANR-2010-COSI-001-01 and ANR-06-CIS6-012-01, and the Horizon 2020 Framework Programme of the European Union under project number 654000 is also acknowledged.

To know more about the project ​contact Sanghamitra Mukhopadhyay ( 

This project is supported​ by Ada Lovelace Centre

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Contact: Mukhopadhyay, Sanghamitra (STFC,RAL,ISIS)