Hi, Petr Khomyakov
Yes, I did the clean interface.
As you mentioned, I want some foreign atoms or molecules at graphene-Cu interface.
This is because graphene was physically transferred on the Cu substrate in my experiment.
I suspect that there may be the air gap between graphene and Cu because I did not heat my sample.
I already finished the vacuum condition which means the clean Cu surface.
If I'm followed by your direction, can I export the final structure ( graphene/gap having gas molecules/Cu) to LAMMPS data file?
Thanks,
Jaeyoung Jeong