[lammps-users] MD simulations in hexagon prism unit cell
surendra jain <jainsk.iitkgp@...24...>
Mon, 4 Sep 2017 21:31:33 +0530
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.