[lammps-users] Dipolar molecules on metal surface

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1

Hello,

I need to make a prediction about orientativeness of fullerene derivatives
on gold surface under electric field in my undergraduate work.
Partial charges of molecules are known. The size of each molecule ≈ 1 nm.

Also, these molecules have high dipole moment(~10D).

Thus, I suppose that I need to create an appropriate distribution of charges in the metal which
will change over time.

Is it possible in lammps?
If yes, which packages do I need?
Should I try to simulate such a system on my 1.8 GHz laptop?

Cheers,
Artem

2

This is not something that you should be doing on your own. This is non-trivial. Before even considering using a specific software, you would first need to research in the published literature how similar computations were done (if at all). Then you know which models and methods are suitable and only then can you check out whether they are available in LAMMPS. Probably not.