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average displacement

Dear Sir

I want to calculate the average displacement of Total number of atoms N. The equation is average displacement = ((dx^2(i)+dy^2(i)+dz^2(i))^0.5)/N.

where dx, dy, and dz change in atomic position.

Sorry for asking this question. I think this is same as mean square displacement (msd).


you might find this code example helpful, which explains how to write a user-defined modifier function for calculating the mean square displacement (MSD).


Hi Constanze

Thank you very much for your reply. Yes, I am already using that code. It is really helpful for me.