Should I define bond info when modeling graphene using Tersoff potential?

Dear fellows,

I used VMD to generate carbon nanotubes and then import to LAMMPS. I noticed there are bond information in the file from VMD. I think I can just delete the bond info as no literature I checked give such information, and C-C interaction defined in Tersoff potential should have already included everything needed.

I am writing here to double check this.
Could anyone please confirm that if I want to model interaction of graphene with metal using Tersoff potential, no bond information need to be defined, and the only info for input is those required by pair_coeff?

Thanks for help!

Dear fellows,

I used VMD to generate carbon nanotubes and then import to LAMMPS. I noticed
there are bond information in the file from VMD.

whether the nanotube builder in VMD will generate a bond topology or
not can be selected from the nanotube plugin. the default setting is
to create an output suitable for the CHARMM force field, ie. including
bond, angle and dihedrals. if you don't want them, you can tell the
plugin to skip generating them.

I think I can just delete
the bond info as no literature I checked give such information, and C-C
interaction defined in Tersoff potential should have already included
everything needed.

indeed, bonded interactions in the tersoff potential are included in
the non-bonded calculation.

I am writing here to double check this.
Could anyone please confirm that if I want to model interaction of graphene
with metal using Tersoff potential, no bond information need to be defined,
and the only info for input is those required by pair_coeff?

the tricky part of your model are the metal - carbon interactions.
tersoff doesn't cover them.
at any rate, if you want proper confirmation, you should run one or
more calculations that would reproduce reference data from the paper
specifically describing the tersoff parameterization that you are
using. that kind of confirmation is always preferable over what random
people on a mailing list tell you.

axel.

Thank you Axel,

I know Tersoff doesn’t cover the metal-C interactions. This part is usually expressed in LJ when there are no chemical interactions.