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 ab-initio MD codes, such as CASTEP, VASP, DMOL, Gromacs, DLPOY, 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 without using the full code.
The sustainable software and utility will be an asset to the future neutron scattering community for atomistic simulations and neutron scattering data analysis.
Latest executables (version 1.5.1) can be downloaded from here:
Windows10 : Windows_executable.zip
MacOS 11 : MacOS_executable.zip
Ubuntu (22.04) : ubuntu-22.04_installer.zip
Ubuntu (21.04) : ubuntu-21.04_installer.zip
Ubuntu (20.04) : ubuntu-20.04_installer.zip
Ubuntu (18.04) : ubuntu-18.04_installer.zip
Last updated 3rd August, 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.
Acknowledgements
MDANSE has inherited some code from the nMOLDYN program, originally developed by Gerald Kneller in 1995 and subsequently also by Konrad Hinsen, Tomasz Rog, Krzysztof Murzyn, Slawomir Stachura, and Eric Pellegrini. For more information see:
nMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations. K. Hinsen, E. Pellegrini, S. Stachura, G.R. Kneller, J. Comput. Chem. (2012) 33:2043-2048 [https://doi.org/10.1002/jcc.23035]
We are grateful to all the people who have helped in some way or another to improve nMOLDYN and/or MDANSE along those years. Apart from the main developers mentioned above, we would like to acknowledge explicitly the contributions done in the past by Bachir Aoun, Vania Calandrini, Paolo Calligari, Gael Goret and Remi Perenon.
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 (sanghamitra.mukhopadhyay@stfc.ac.uk).
This project is supported by Ada Lovelace Centre.
