How to calculate intermediate scattering function for binary alloys from trajectory data obtained from MD-Simulation.?

05 October 2020 1 9K Report

I am trying to calculate Fij(q,t) and Sij(q,w) for liquid binary alloys from MD-Simulation data.

Hi, it depends on what software you use and what file-formats you have. I can tell you that in general if you can compute SANS profiles for a certain time then you can compute the intermediate scattering function. A formula can be found in one of spin-echo papers.

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