ci6b00571_si_002.pdf (151.79 kB)

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations

Download (151.79 kB)
journal contribution
posted on 27.12.2016, 00:00 by G. Goret, B. Aoun, E. Pellegrini
The MDANSE softwareMolecular Dynamics Analysis of Neutron Scattering Experimentsis presented. It is an interactive application for postprocessing molecular dynamics (MD) simulations. Given the widespread use of MD simulations in material and biomolecular sciences to get a better insight for experimental techniques such as thermal neutron scattering (TNS), the development of MDANSE has focused on providing a user-friendly, interactive, graphical user interface for analyzing many trajectories in the same session and running several analyses simultaneously independently of the interface. This first version of MDANSE already proposes a broad range of analyses, and the application has been designed to facilitate the introduction of new analyses in the framework. All this makes MDANSE a valuable tool for extracting useful information from trajectories resulting from a wide range of MD codes.