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Re: [lammps-users] Difference in results for atomstyle charge and dipole
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Re: [lammps-users] Difference in results for atomstyle charge and dipole


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 5 Jul 2017 19:05:48 -0400

On Wed, Jul 5, 2017 at 6:39 PM, John Smith <johnson21smith@...24...> wrote:
> Hello,
>
> I am attaching two input scripts, one with a mixture SRD of style charge
> (initial charge set to 0.0) and the other with a net dipole of 1.0 (in
> reduced lj units). I expected to see an effect due to electric field on the
> system in the case of dipole, but I am not able to observe any difference
> between the results of the two runs. I am also attaching the graphs for
> vacf, msd and diffusion coeffcient calculated using msd.
>
> I have used fix efield, but I am not sure if it is being called?

as the fix efield documentation states, fix efield adds a torque to
particles with a (point) dipole.
however, there is nothing in your input, that is in any way reacting
to this torque (or to the dipole outside of fix efield).

axel.

> Any advice please?
>
> Sincerely,
> John
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.