a potential definition

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1

Dear all

I need the potential that it has been revealed in equation 5 of the attached paper. I can define the second term of the potential using pair_style table but I don’t know any way to define the third term of the potential that it relates to self-interaction of ions. Do you know any way?

Would you please help me?

Thanks alot

Best Regards

Saly

PAPER.PDF (525 KB)

2

It appears to be a constant that doesn't depend on the position
of the atom(s). So it won't contribute to forces. You can just
compute it yourself (outside of LAMMPS) and add in the term
yourself. Is there anything in that term that varies dynamically,
like q, in this model?

Steve

3

I have some ions in my system. But their charge don’t change in my simulation, But I don’t know how can I add the constant. Which pair_style should I choose?

Thanks alot

Best Regards

Saly

4

What I'm saying is that my 10-second read
of the paper is that that term doesn't matter
to the potential. It's a constant that you can
calculate yourself and add in later to get
the energy if you want. It's derivative is
0 so it doesn't contribute to the force. So
you any potential that calculates the other
terms and ignore that one.

Steve