CNT/Cu Modeling

I’m new to LAMMPS. I’m modeling Cu/CNT interface. Cu will be fixed and i’m going to pull the CNT out. I’ve created the xyz file by using ASE and energy was minimized. I want to proceed with lammps but i don’t know the next step. Can you help me with that?

Just a quick email:
Check out the topotools plugin and the nanotube-builder plugin for
VMD. That should build a DATA file with the correct topology.

More software options are shown here:

Depending on the force-field you are using, you might not need to
define bonds connecting the nearest-neighbor carbon atoms in the
nanotube. You will have to figure out the force-field details
yourself. (Perhaps someone else can recommend the correct force-field
to use for this kind of system. If not, search the internet for
papers by people who simulated similar systems.)


Incidentally, if you already have an XYZ file containing the
coordinates of all the atoms,
if you have a PSF file (for example "YOUR_FILE.psf") for the same system,
then you build the LAMMPS data file using these coordinates.

You can load them together in VMD by typing this into the shell:

vmd YOUR_FILE.psf

Then you can right-click on YOUR_FILE in the big white rectangle in
the "VMD Main" window, and select the "Load Data Into Molecule" option
from the pull-down menu. Browse for your XYZ file, and click "Load".

After that you can select the "Extensions"->"Tk Console" menu option
and type the following to create a LAMMPS data file using something
like this:

topo writelammpsdata full

If you don't have a PSF file, you can attempt to build one using VMD
(with the nanotube-builder plugin I mentioned earlier). However you
have to check that the file contains the correct number of atoms, and
that they are in the same order.