[lammps-users] About Tersoff-Brenner potential

LAMMPS LAMMPS Mailing List Mirror
1

Hi all,

There's only Tersoff in LAMMPS. I'm wondering if Tersoff-Brenner
potential can be implemented with LAMMPS. This potential has been
widely used instead of Tersoff when simulating carbon nanotubes.
Thanks for any advice.

Best wishes,

Han

2

Hi.

I have heard mention of the AIREBO potential used in LAMMPS. That
would be an implementation of Stuart's improvement to the Brenner
potential is I am not mistaken. Please check out the docs (hopefully
the are updated). I am not at work currently and do not have access to
the exact references. Perhaps after 2^nd Jan I can mail you the refs
...

Best'
Manoj

3

If AIREBO is not what you want, any potential can be implemented.
Someone just needs to do it.

Steve

4

As I understood from the documentation if you turn of the LJ term and torsion term in >AIREBO potential you get exactly the Brenner potential?
Polina

Someone else posted this - I think AIREBO without LJ + torsion is close to the
original REBO - don't know if that's what you are calling Tersoff/Brenner.

Steve