Hello,

Does the formula for mean squared displacements include the 6 in the denominator or is it without the 6 as shown below?

Sincerely,

Ankit Roy

Graduate Research Assistant,

Packard Lab 375,

Mechanical Engineering and Mechanics,

Lehigh University

there is no factor of 6 in mean squared displacement. it is computed *exactly* as in the quoted formula.

you are probably referring to the derivation of the self-diffusion coefficient through the einstein relation (in 3 dimensions).

please see the in.msd example in the examples/DIFFUSE folder of the LAMMPS distribution (which demonstrates the computation of D in 2d, hence the factor 4, not 6).

axel.