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Suppose a benzene ring is connected with copper nanorod on both side along the z axis and they compose the scattering region. On both sides of the scattering region along the z axis, the left and right leads are both iron nanorod.

I want to simulate the thermal conductance through the Non-Equilibrium Molecular Dynamics (NEMD) with LAMMPS.

Would anyone please tell me how to divide the whole structure into several boxes, which could contain the scattering region, for the 'fix heat' method calculation? How to set up the parameter?

Thank you in advance.

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    $\begingroup$ Hi! I have some scripts available. I don't have time to type up a comprehensive answer, but if you send me an email, I can send you the scripts and you can see if you can make sense of them. Cheers! ([email protected]) $\endgroup$ Commented Mar 28 at 15:02
  • $\begingroup$ @Tyler Sterling Dear Mr. Sterling, Thank you very much. I have sent an email to you. I would really appreciate it if you could provide any suggestion/comment. $\endgroup$
    – Kieran
    Commented Mar 28 at 22:32

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