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Re: [lammps-users] ReaxFF form in Ashraf and van Duin (JPCA 2016, 10.1021/acs.jpca.6b12429)
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Re: [lammps-users] ReaxFF form in Ashraf and van Duin (JPCA 2016, 10.1021/acs.jpca.6b12429)


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Fri, 11 Aug 2017 09:06:39 -0400

Hi Luca, it looks like only the parameters set has been optimized, but the energy function is still the same.  Can you try running models with the force field file in the SI of this paper?

Giacomo

On Fri, Aug 11, 2017 at 8:14 AM, Luca Gelisio <luca.gelisio@...24...> wrote:
Dear LAMMPS users and developers,

According to LAMMPS reax/c webpage (http://lammps.sandia.gov/doc/pair_reaxc.html), the Reax version currently implemented in LAMMPS is the one reported in Chenoweth et al (JPCA 2008, 10.1021/acs.jpca.6b12429).
By chance, has someone already experimented with the version reported in Ashraf and van Duin (JPCA 2016, 10.1021/acs.jpca.6b12429)?

Thanks for any comment,
luca


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--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD