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 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.
Downloads
Latest executables (version 1.5.1) can be downloaded from here:
Windows10 : Windows_executable.zip
MacOS (intel/M1) : 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
Nightly Builds
Windows10 : Windows_executable_nightly.zip
MacOS (intel/M1) : MacOS executable_nightly.zip
Ubuntu (22.04) : ubuntu-22.04_installer_nightly.zip
Ubuntu (21.04) : ubuntu-21.04_installer_nightly.zip
Ubuntu (20.04) : ubuntu-20.04_installer_nightly.zip
Ubuntu (18.04) : ubuntu-18.04_installer_nightly.zip
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.
Citing MDANSE
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]
Acknowledgements
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 (sanghamitra.mukhopadhyay@stfc.ac.uk).
This project is supported by Ada Lovelace Centre.
