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MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations
journal contribution
posted on 2016-12-27, 00:00 authored by G. Goret, B. Aoun, E. PellegriniThe
MDANSE softwareMolecular Dynamics Analysis of Neutron
Scattering Experimentsis 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.