Lennard-Jones (with input as A and B)

LAMMPS LAMMPS Mailing List Mirror
1

I’m sorry, I don’t understand your reply.

What is the form of the potential that you want to use?

Niall Jackson
PhD Student, Bresme Group (Chemical Physics Section)
Department of Chemistry, Imperial College London

2

Dear Jackson

You said I want to use purely repulsive potential, A/(r**12) , I have just the value of A,

In your opinion, Can I use it in Lammps?

3

I don’t think that’s implemented. I can’t access the manual right now, but you can look at the available pair styles to be sure.

If not, you can either use pair style table, or write your own by adapting one of the LJ styles.

Niall Jackson
PhD Student, Bresme Group (Chemical Physics Section)
Department of Chemistry, Imperial College London

4

If you use lj/cut with a cutoff at 2^(1/6) ~= 1.12, then you just
get the repulsive part.

Steve

5

Dear Steve

Thank you for your reply,

I use a force field that want to control the C6 term I think it can not be a

good idea for implementation.