Hello all, I am trying to run a few different graphene tensile tests using the AIREBO potential and in the literature most papers mention that they set the interaction cut-off parameter for the REBO part of the potential to anywhere from 1.92 to 2.0 angstroms. Does anyone know how to modify this parameter. I looked at the Lammps manual and it tells how to modify the LJ cutoff, but not the REBO part of the potential.
Andy Fox
Hello all, I am trying to run a few different graphene tensile tests using
the AIREBO potential and in the literature most papers mention that they set
the interaction cut-off parameter for the REBO part of the potential to
anywhere from 1.92 to 2.0 angstroms. Does anyone know how to modify this
parameter. I looked at the Lammps manual and it tells how to modify the LJ
cutoff, but not the REBO part of the potential.
those are all hardcoded in the potential file CH.airebo
considering how much effort has been going into tweaking and
optimizing those parameters, i don't think it is a good idea to
mess with them as freely as you to have the intention to do.
axel.
Hi, Andy,
If you really need to do so, look in to the potential file.
1.7 rcmin_CC
1.3 rcmin_CH
1.1 rcmin_HH
2.0 rcmax_CC
1.8 rcmax_CH
1.7 rcmax_HH
2.0 rcmaxp_CC
For carbon carbon interaction, the cutoff is 1.7A and 2.0A. You might change the former one.
Yanbiao
Yanbiao, I just ran a few simulations using 1.92 for rcmin_CC and my results are really close to what is published in the papers I mentioned in the thread:
Best,
Andy