airebo potential including fluorine

Hello users,

I would like to use the airebo potential including C, H, and F(flourine). C-H-F potential is well described in Jang’s paper(2004). I wonder how to adapt the parameters from other paper to lammps. To implement the parameters regarding ‘F’ additionally to existing the ‘CH.airebo’ potential file, can I simply modify the file by adding parameters and use it as an input file? or do I need to work with source codes of lammps? Thank you for your advice in advance.

Best regards,


Hi SJ,

As far as I recall, the 2004 paper by Jang was a pure REBO potential
for CHF, which does not provide the switching function parameters
required by AIREBO.

AIREBO is REBO plus LJ, and, more importantly, a switching function
that turns on/off the LJ part based on three criteria. Without these
switching function parameters, the REBO CHF parameters given in the
Jang paper cannot be used with pair_style airebo.

An alternative is to use pair_hybrid rebo lj/cut. However the LJ part
will always stay on.


I suggest you talk to S Stuart's group, the originator's of AIREBO.
They are also familiar with the LAMMPS implementation of their