Core/shell model - Lammps 15May15

Dear Lammps users,

I just started working with the adiabatic core/shell model to model a free-standing nanoparticle of Albite (NaAlSi3O8).

In the set-up of the input files using the core/shell model, I am in trouble to account for the following:

  • How does the angle interactions should be defined? Is it correct to apply the angle interaction between the atomic cores, or does a center of mass need to be considered (in this, case how can I set it)?

  • From the literature, not all the atomic species in the system are usually described by the core/shell interaction model.
    So, is there any way to overcome the restriction about the “temp/cs” that requires all atoms be described by the core/shell model?

With my best regards,