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Re: [lammps-users] Diffusion Coefficient in 2d
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Re: [lammps-users] Diffusion Coefficient in 2d


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 15 Jun 2017 08:03:11 -0600

Both the input scripts have comments about the prefactors
for 2d.  For MSD 4 changes to 6 for 2d -> 3d.  The 10 is
due to the spacing (in time) of the vector points being 10
timsteps.  For VACF 0.5 is 2d.  I believe 1/3 is 3d, but
you should check.

Steve

On Wed, Jun 14, 2017 at 4:45 PM, John Smith <johnson21smith@...24...> wrote:
In the lammps/examples/DIFFUSE directory, I found that in both cases for calculating diffusion coefficient using VACF or MSD, there is a factor of 0.5 for vacf and 10/4 for msd. What is the reason behind this?

In the case of 3d simulations, do we not factor the 0.5 and 10.4?

Thanks,
John

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