A new version of nMoldyn illustrated by recent examples from MD simulations on lipid membranes and micelles

Orateur : Bachir AOUN (CS – ILL)

nMOLDYN is an interactive analysis program for Molecular Dynamics simulations. It is designed in particular for the computation and decomposition of neutron scattering spectra, but also computes any other quantities like MSD, DOS, etc. As a result of an on-going ANR project, nMoldyn has been significantly improved in version 4, which will be relaeased after the seminar. In addition, Version 4 includes a 3D viewer which can be used to graphically select (groups of) atoms and visualise ray-tracing simulations from McStas which are incorporated in nMoldyn to estimate, for example, mutiple scattering contributions in spectra. nMoldyn4 has also been designed to simplify the addition of new analysis routines. nMoldyn4 will be presented in this seminar. Its use will be illustrated with examples from recent work on micellar and lipid membranes systems. Once more numerical modeling was the key for better understanding experimental data, revealing fine details that are inaccessible by experiment alone.

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