About the Lennard-Jones potential

LAMMPS LAMMPS Development
1

Hi, everyone:
I have a question about the lennard-jones potential. Now, I want to use the LJ potential with tersoff potential. In the short range, the tersoff potential is active, and the LJ potential is off. And when the interatomic distance is long, the LJ potential is acitive.
Can anybody help me about how to achieve this. I have noticed that the LJ potential has a cutoff distance. But where can I found the method to set this short range parameter to inactive the LJ potential in the short range?

Appreciate for your help!
Thanks!

Shusen Guo

2

You need to write a new pair style for this where you smoothly switch from the Tersoff two body term to Lennard Jones. And then, of course, you also need to parameterize your own potential files for this.

3

Hi, akohlmey:
Really appreciate for your advice. I am not familiar with writing pair style, is there any other optional method to achieve this. I have noticed that there is pair style table and pair style lj/soft. Can these two pair style solve this problems. And if writing my own pair style is the only way to achieve this. Where can I get some tutorials for this work!

Thanks for your help!

Shusen Guo

4

The LAMMPS manual has detailed information about modifying and extending it.

5

Thanks for your help, akohlmey!

Shusen Guo