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:
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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)?
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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,
Alberto