Re: ReaxFF and REBO

From: Axel Kohlmeyer (
Date: Thu Sep 13 2012 - 12:02:28 CDT

On Wed, Sep 12, 2012 at 11:46 AM, Mikhail Suyetin <> wrote:
> Dear All,
> I would like you to ask is it possible to implement ReaxFF and/or REBO
> FF to NAMD and perform calculations? I know Gromacs has ReaxFF.

Gromacs? are you sure you are not confusing it with "reaction field"?

anything is possible, if you invest enough effort. however, i suspect
adding support for REBO and particularly Reax is not going to be
easy, since those are very complex force fields.

> Also, I would to ask are there any interaction parameters between W
> and S implemented in ReaxFF and/or REBO FF which allow bond
> forming/breaking during molecular dynamics simulations?

this is a question better suited for a literature search.
i believe that REBO is constructed particularly for compounds
with carbon and hydrogen and not sure how well this can
be adapted for your purposes.

for reaxff, you may want to consult adri von duin's home page,
that should have parameterizations and publications listed.


> Thank you.
> Mikhail

Dr. Axel Kohlmeyer
International Centre for Theoretical Physics, Trieste. Italy.

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