Regarding data file for CO2 and graphene system

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1

Dear Altruists

I am new in LAMMPS. I have generated a lammps data file by using VMD for 100 CO2 molecule and bi layer graphene system. In the data file VMD provide atom types two,C and O. Thus I could not distinguish between the carbon of graphene and CO2 when I am going to input the pair_coeff values. Could anyone give me a solution for this?

Thank you very much for your concern

2

Dear Altruists

I am new in LAMMPS. I have generated a lammps data file by using VMD for
100 CO2 molecule and bi layer graphene system. In the data file VMD provide
atom types two,C and O. Thus I could not distinguish between the carbon of
graphene and CO2 when I am going to input the pair_coeff values. Could
anyone give me a solution for this?

​the simplest approach is to rename atoms or atom types when you build your
system or inside VMD.

axel.​