[gmx-users] Instantaneous Square Displacement

Jennifer Williams Jennifer.Williams at ed.ac.uk
Mon Mar 7 17:01:34 CET 2011


I am writing a paper where I describe that gas molecules move inside a  
pore and then stick for long periods of time in occlusions in the pore  

A reviewer has mentioned that I could illustrate this effect by using  
"instantaneous square-displacement".

I have already produced MSD vs time plots and used them to obtain the  
self diffusion coefficient. Can someone shed some light on how I can  
obtain the instantaneous square displacement in gromacs?



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