LAMMPS data file using AI-REBO potential

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#1

Dear Lammps users,

I’m using LAMMPS simulating polyethylene by REBO potential. I’d like to know whether I need to prepare bond and dihedral information in the polyethylene structure data file for LAMMPS read_data command using AI-REBO potential. Is it ok that I just provide atom types and coordination to LAMMPS for this simulation?

Thank you all.

#2

Dear Lammps users,

I’m using LAMMPS simulating polyethylene by REBO potential. I’d like to know whether I need to prepare bond and dihedral information in the polyethylene structure data file for LAMMPS read_data command using AI-REBO potential. Is it ok that I just provide atom types and coordination to LAMMPS for this simulation?

Thank you all.

#3

For REBO and AIREBO, you don’t need to provide bond/angle/dihedral information.

Sanjib