Speaker
Description
MDANSE (Molecular Dynamics Analysis of Neutron Scattering Experiments) [1,2,3] is an open-source software project developed to allow users to generate simulated neutron scattering observables from MD trajectories relevant to inelastic and quasi-elastic neutron scattering experiments. The MDANSE project began in 2015, supported by the SINE2020 program, and was initially developed by software engineers and researchers at the ILL. Over the last few years, new versions of MDANSE have been released, such as the alpha and beta releases of v2.0, the first versions to use Python3. We are now aiming for the first stable release of v2.0 in mid-2025. The significant changes in the new version include a brand-new graphical user interface, improved plotting options, new analysis calculations, and support for more MD trajectory formats. Additionally, to improve the overall user experience, a more intuitive user interface, updated online documentation, and tutorials [3,6] are being developed. Our presentation will include a history of the MDANSE program, an overview of current developments, our online documentation and tutorials, a roadmap of planned features, a live demonstration of MDANSE, and a Q&A session.
[1] G. Goret, B. Aoun, and E. Pellegrini, J. Chem. Inf. Model., 57, 1-5 (2017).
[2] R Turanyi, MA Gonzalez, E Pellegrini, S Mukhopadhyay, RAL Tech. Report, RAL-TR-2022-003 (2022).
[3] https://mdanse.readthedocs.io/en/protos/; https://github.com/ISISNeutronMuon/MDANSE
[4] K. Hinsen, E. Pellegrini, S. Stachura, G. R. Kneller; J. Comput. Chem. 33, 2043-2048 (2012).
[5] https://github.com/khinsen/nMOLDYN3
[6] https://github.com/ISISNeutronMuon/MDANSE-Examples
