I am working on a carbon nanotube bundle where a carbon tube (core) is surrounded by four additional carbon tubes (plies), and each ply has a distinct molecular identity. I have used Airebo as pair style. I want to know if there is a tool to compute the van der Waals force or energy acting on each ply. I have tried the compute group/group command, but it didn’t work as AIREBO is a many-body potential.
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You can record a trajectory with AIREBO and then use the rerun command while using pair style lj/cut and suitable LJ parameters for CNT atoms instead.
Actually, I am a beginner at LAMMPS. It would be great if you could elaborate on your suggestion with an example
There is the LAMMPS documentation and there are examples in the LAMMPS distribution.
You can do and learn a lot without us having to spoon-feed you. Also, there are many, many previous discussions in the archive. You are not the first person asking about this.