Lennard-Jones (with input as A and B)

Dear All users

I want to simulate a calcite crystal. The parameters of my force field are defined in form of

Lennard-Jones (with input as A and B instead of epsilon and sigma), Can I use this type of L-J

potential in Lammps? I can not convert the parameters into epsilon and sigma.

Dear Ali,

07.06.13, 10:25, "Ali Alizadeh" <[email protected]>":

I can not convert the parameters into epsilon and sigma.

Why not? You can see Wikipedia for the formulae.

Regards,
Oleg Sergeev,
VNIIA.

Dear Seoman

Yes, you are right but there is a important point,

C6 parameter of my force field is zero, I have all parameters in form of A and B,

Usually, C12 = A and C6 = B, but whichever paper you're using should make the form of the potential clear.

If C6 = B = 0, then you're not using the Lennard Jones potential, you're using a 1/r**12 purely repulsive potential.