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Rog, T ; Murzyn, K ; Hinsen, K ; Kneller, GR

nMoldyn : A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations

Journal of Computational Chemistry 24 (5) 657-667

par Administrateur - publié le

Abstract :

We present a new implementation of the program nMoldyn, which has been developed for the computation and decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191-214). The new implementation extends the functionality of the original version, provides a much more convenient user interface (both graphical/interactive and batch), and can be used as a tool set for implementing new analysis modules. This was made possible by the use of a high-level language, Python, and of modern object-oriented programming techniques.