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

[Lorenzo Paulatto]

On 30/10/17 10:09, Marzari Nicola wrote:
> ?? For MSD you should not fold back.

Re-reading the question i think you are right. But I also think that it 
should not matter, i.e. that each atom should always stay close to its 
initial position. If it matters the displacements are too large, maybe 
the timestep is too large if doing molecular dynamics?

cheers

-- 
Lorenzo Paulatto - Paris