title: MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations.
abstract: 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.
authors.affiliation: Computing for Science Group, Institut Laue-Langevin , 71 avenue des Martyrs, 38042 Grenoble, France.
authors.forename: G
authors.initials: G
authors.lastname: Goret
authors.affiliation: Computing for Science Group, Institut Laue-Langevin , 71 avenue des Martyrs, 38042 Grenoble, France.
authors.forename: B
authors.initials: B
authors.lastname: Aoun
authors.affiliation: Computing for Science Group, Institut Laue-Langevin , 71 avenue des Martyrs, 38042 Grenoble, France.
authors.forename: E
authors.identifier: 0000-0002-8639-0155
authors.initials: E
authors.lastname: Pellegrini
mesh_terms: D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D033363:Neutron Diffraction; D012984:Software; D014584:User-Computer Interface