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 — Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : [email protected] Le 30 oct. 2017 à 08:29, Nam Tran <[email protected]> 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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