[lammps-users] LJ pair style with distance at potential minimum

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1

Dear LAMMPS community,

I have found that the LJ potential of LAMMPS are mostly expressed in (sigma, epsilon) pairs, where sigma is the distance at which the potential is zero, not the potential minimum.

However, if I want to implement the LJ potential with the distance coefficient specified as R, at which the potential is at minimum, is there a corresponding pair_style to do that?

Thank you very much for the help.

Sincerely,

Grey

2

That is not needed. The potential minimum for a 12-6 LJ potential is a 2^(1/6)*sigma when sigma is defined the way LAMMPS defines it. So all you need to do is convert your sigma values.