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[lammps-users] MD simulations in hexagon prism unit cell
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[lammps-users] MD simulations in hexagon prism unit cell


From: surendra jain <jainsk.iitkgp@...24...>
Date: Mon, 4 Sep 2017 21:31:33 +0530

Dear all,

  I have a system of carbon model in hexagon prism unit cell. I would
like to study diffusion of Nitrogen in the carbon model. Lammps does
not support hexagon prism unit cell. Can someone please point out how
to start/which part of the LAMMPS need to change.

I think the only portion to change is the PBC in LAMMPS. Also, can
someone please tell me if neighboring list being created depend on the
type of simulation box.

Best Regards,
Surendra