I am trying to run an MD simulation using this generalized version of Lennard Jones.

$$ U(r) = \left(\frac{r_0}{r}\right)^A -\frac{A}{B}\left( \frac{r_0}{r} \right)^B $$

However, I do not know how to implement this potential in Lammps.

I have been going through the manual and, as far as I cal tell, this potential isn't in there. All you can choose between is 9-6 or 12-6 for the exponents.

Hopefully, one can get around the problem without extending any c++ classes.


The Lennard-Jones potential is a special case of the Mie potential, which is available in LAMMPS.


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.