March 18 2003

Average shape with root mean squared displacement

According to Dr. Teitel's suggestion, we averaged the positions of surface atoms over 100 configurations for each temperature level:

r_a = Sigma_i r_i / N

In order to see the ability of movement of each atom, we plot the radius of the atom according to the root mean squared displacement of this atom:

s = sqrt( Sigma_i ( r_i - r_a )² / N )

The left pictures are those averaged over 100 configurations. The right ones are over 25 configurations.

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