dynasor - Correlations for everyone. dynasor is a tool for calculating total and partial dynamical structure factors from molecular dynamics (MD) simulations. The main input consists of a trajectory from a MD simulation, i.e., a file containing snapshots of the particle coordinates, and optionally velocities that correspond to consecutively and equally spaced points in (simulation) time.
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References in zbMATH (referenced in 1 article )
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- Fredrik Eriksson, Erik Fransson, Paul Erhart: The hiphive package for the extraction of high-order force constants by machine learning (2018) arXiv