No bonds allowed with this atom style, how to add this feature

LAMMPS LAMMPS General Discussion
1

I‘m using the electron atom style, which shows no bonds allowed, how to add the bonds, just modify the atom_vec_electron.cpp or modify other code.

Thank you,
Zhou

2

How about using atom style hybrid?

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3

Thanks for replying, I can now add bonds successfully, but it will cause pairwise force disappear, I want to retain the pairwise force, what should I do?

4

This is controlled by the special_bonds command — LAMMPS documentation
The default is to remove 1-2, 1-3, and 1-4 non-bonded pairs from the neighbor list because the bonded interactions are parameterized directly for the bonded interaction only (otherwise the non-bonded would have to be removed from the bonded to avoid double counting).

If you want to preserve all non-bonded forces and energies, you would need to set

special_bonds lj/coul 1.0 1.0 1.0
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5

Thanks a lot, I’ll check the command carefully.