Switch of interaction between specific atomic pair

[mayankaditya]

Hi All,

I am wondering, is there some option in lammps to switch off the interaction between specific pairs of atoms with deepmd potential.

Thanks,
Mayank

[njzjz]

Yes, the option is called exclude_types. Details are given in the doc. The theory can be found in my paper (specifically, Eq. 14).

[mayankaditya]

Thanks Jinzhe Zeng. I was actually looking for an option in lammps input file, which switch-off the interaction between specific elements pair.
I think the exclude_types option is used while training the data. Does this mean the new trained potential will be equivalent to a switch of the interaction between specific pairs?

Thanks,
Mayank

[njzjz]

The potential is many-body but not the sum of pairs.

Does this mean the new trained potential will be equivalent to a switch of the interaction between specific pairs?

No, it's still many-body, but the contribution of r_{ij} is removed, where i, j are the specific pairs of atoms.

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On Mar 6, 2022, at 00:33, mayankaditya ***@***.***> wrote:  Thanks Jinzhe Zeng. I was actually looking for an option in lammps input file, which switch-off the interaction between specific elements pair. I think the exclude_types option is used while training the data. Does this mean the new trained potential will be equivalent to a switch of the interaction between specific pairs? Thanks, Mayank — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you commented.