[Pw_forum] How to calculate Mean Square Displacement (MSD)

[Pascal Boulet]

Hello,

Yes, you should account for periodic boundaries and fold back images. Details and algorithms can be found in:
Computer Simulation of Liquids'' by M.P. Allen and D. Tildesley Clarendon Press Oxford 1987.

Best,


Pascal Boulet
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Le 30 oct. 2017 à 08:29, Nam Tran <vnt981 at uowmail.edu.au> a écrit :

> Dear QE experts,
> 
> I am trying to evaluate MSD for my simulation.
> My problem is that when an atom exits the simulation cell. 
> I do not know whether I should consider the distance with atom that goes about outside the box (a) or its image (b). Please check the image below (Blue is the original position t=0, red is the position at time t)
> 
> <Screenshot from 2017-10-30 14-53-57.png>
> Best Regards
> Nam Tran
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