[lammps-users] regarding modified LJ potential

hi all,

I want to use the following type of potential between atoms of type A and B.

E = 4*epsilon*[(sigma/r)^12-C(A,B)*(sigma/r)^6], where C(A,B)=1 if A
and B are same,
and C(A,B)=C otherwise. I want to play with this value of C and see
how my simulation
results depend on its value. Can somebody give some information on how to do
this in LAMMPS.

regards,
Gopala

Dear Gopal,
you can use the same potential with the modified parameters.

epsilon_new=epsilon_old/C^2
Sigma_new=Sigma_old/Sixth_root©.

I hope this helps.

vikas

hi vikas,

that's a brilliant solution. Thanks a lot. It solved my problem.
But, a small correction to the epsilon relation
epsilon_new = epsilon_old*c^2

Gopal