[lammps-users] Potential/Energy of AA and CG model are same or not?

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1

Hi Lammps users,

Is it necessary that the total/potential energy of an atomistic (AA) and coarse grained (CG) model should be the same or close to each other after equilibration?

The CG model and AA model contain the same structure.AA contains atoms and CG contains beads. But the potential is different for each model.

Any help would be appreciated.

Thanks,
Sharmi

2

No, it is not necessary that the total/potential energy of an atomistic (AA) and coarse grained (CG) model should be the same. Section V.C in https://doi.org/10.1063/1.4875923 discusses your question in some details for a given CG model. There are many other works.
Thanks,
Hadi
PS. I do not think this type of question is in the scope of LAMMPS mailing list.