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


From: John Smith <johnson21smith@...24...>
Date: Wed, 5 Jul 2017 17:39:42 -0500

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?
Any advice please?

Sincerely,
John

Attachment: charge_diffCoeff.png
Description: PNG image

Attachment: charge_msd.png
Description: PNG image

Attachment: charge_vacf.png
Description: PNG image

Attachment: dipole_diffCoeff.png
Description: PNG image

Attachment: dipole_msd.png
Description: PNG image

Attachment: dipole_vacf.png
Description: PNG image

Attachment: in.srd.mixture.charge_efield
Description: Binary data

Attachment: in.srd.mixture.dipole_efield
Description: Binary data