POLYANA—A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories
نویسندگان
چکیده
منابع مشابه
POLYANA - A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories
We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the w...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2015
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2015.08.011