Questions about the CHO-REBO potential

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1

Dear all,

I want to use the Rebo potential for a C-O system. I have used the Reaffx potential but the time cost was too much, so I want to use the Rebo potential.
I know only the Rebo potential include C-H is available in lammps, and I want to add the element O into it. I have got the literature about the parameters of the CHO-Rebo potential.
I’m here to ask what should I do to successfully make it available for CHO. Only to change the potential file of the CH-Rebo potential, or change something of the source code of lammps ?
Thanks for your regards.

2

Adding oxygen to LAMMPS’ implementation of REBO potential requires both some modification to the code and a new potential file - both are not trivial. I suggest you contact Prof. Susan Sinnott at UF (ssinn@…3991…), who published the CHO potential.

Ray

3

Dear Ray,

Thanks for your suggestion. I will contact him for help.