MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations

详细信息    查看全文

• 作者：G. Goret ; B. Aoun ; E. Pellegrini
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2017
• 出版时间：January 23, 2017
• 年：2017
• 卷：57
• 期：1
• 页码：1-5
• 全文大小：588K
• ISSN：1549-960X

文摘

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.