Hi, all
I compared the 2nd generation REBO potential (2002) with the AIREBO potential in Lammps. It seems that some values in the splines of AIREBO are half of that in the REBO. Someone else asked similar question last year. It was said the values in Lammps should be changed. But it seems that the current version of Lammps still keeps the values in AIREBO (2000), and they are different with REBO (2002). Is it modified somewhere else in the codes? Many thanks.
Regards,
Liang Chen
There are several reasons for this:
a) AIREBO is not REBO
b) there are also at least two versions of AIREBO, and
the LAMMPS implementation is of the original 2000 paper,
Sorry - hit send accidentally.
a) AIREBO is not REBO
b) there are also at least two versions of AIREBO, and
the LAMMPS implementation is of the original 2000 paper,
as the doc page states
c) the LAMMPS implementation has been checked for accuracy
by S Stuart's group and passed all their tests. In fact it is
better than the 2000 paper, as the paper had some typos,
(which LAMMPS included), which have now been corrected.
If you want REBO or the later version of AIREBO, then someone
will have to code it up.
Steve