[lammps-users] How to assign molecule ID to each bond

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1

Dear all,

Is that possible to assign the molecule ID to each bond of a molecular system? If yes, is it a local vector (can be used by compute property/local, bond/local, etc) or global vector (can be used by chunk).

Best regards,
Mingchao

2

molecule IDs are just an integer number associated with atoms that has no structural implication.
the molecule ID is a per-atom property.

I don’t know of a way to do this operation intrinsically through LAMMPS input commands. I would do this externally with scripting (e.g. using Tcl in VMD).

axel.