oxygen atom in pair_airebo.cpp

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1

Dear all,

I would like to use Sinnott’s CHO parametrization for AIREBO in LAMMPS.
Have anyone by any chance rewritten the pair_airebo.cpp routine in order to accommodate the oxygen?

Thanks,

Alan.

2

Hi Alan,

Maybe you can ask Prof. Sinnott directly if she knows anyone working on this.

Besides, she published CHO parameters for second generation REBO, not
AIREBO. If the splines for the oxygen coordination term is
implemented in LAMMPS pair_airebo, you still need LJ switching
parameters for oxygen.

Ray

3

Hi Ray,

Thanks for the advice. I have already written to her asking for any direction.
Hope she will reply soon.

Alan.