2
$\begingroup$

I want to use the REBO-CHO force field to study graphene oxide using lammps. But I don't know how to create the input file with the parameters by reading the article or if there is a tutorial or software that does it.

Or if you already have the file and share it, I would really appreciate it.

$\endgroup$
1
  • $\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future!!! $\endgroup$ Commented Feb 27 at 21:53

1 Answer 1

3
$\begingroup$

If I remember correctly, the CHO extension of the REBO force field (which was further updated in a later publication) also introduces some changes in formalism, which in turn are not implemented in LAMMPS. So it cannot be used natively.

The COMB3 force field is essentially a further extension of the REBO concept (sharing some authors). This is implemented in LAMMPS, and has parameters for C/H/O. Of course, you'll have to search the literature or do your own checks to verify its applicability to your problem of interest.

$\endgroup$

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .