Thermodynamic integration for a certain atom in a system

[wxwth]

Dear DeePMD developers and users,
I am trying to perform (Hamiltonian) thermodynamic integration for a certain atom in a system, e.g., for Na+ in a system containing one Na+ and several bulk water molecules, by using the deep potential. Could the LAMMPS installed in DeePMD-kit perform such a calculation? If yes, are there any examples, or which keywords in LAMMPS I should use? Thanks in advance!

[wanghan-iapcm]

you may want to take a look at the lammps input scripts generated by the dpti