UNI-MB - logo
UMNIK - logo
 
E-resources
Full text
Peer reviewed
  • MDANSE: An Interactive Anal...
    Goret, G; Aoun, B; Pellegrini, E

    Journal of chemical information and modeling, 01/2017, Volume: 57, Issue: 1
    Journal Article

    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.