[lammps-users] Regarding my post on potentials


Regarding the post LAMMPS / Thread: [lammps-users] Question about morse and lj potentials (sourceforge.net)

I realize that the sigma is not the energy minimum, things got mixed up because I’ve been working back and forth between morse and LJ. My main issue is the binding energy at the minimum configuration does not yield the energy minimum that is predicted by the used LJ parameters.

Kind Regards,

Khaled Badawy

Two comments on that:

a) it is near impossible from remote to give a meaningful assessment and advice, because it is not clear what you are comparing to what, and specifically how you did your parameterization and model. as always in research: if it seems like you are heading in the wrong direction, you should take one or more steps back and re-check everything to see whether your calculations were wrong or your expectations. it is very easy to overlook something simple when you are very focused on something…

b) it is also not clear why you need to go through those efforts to do something with (simple) LJ or Morse potentials when much more sophisticated solutions and parameterizations already exist and are readily available in LAMMPS: https://docs.lammps.org/Packages_details.html#pkg-interlayer