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


From: Luca Gelisio <luca.gelisio@...24...>
Date: Fri, 11 Aug 2017 14:14:02 +0200

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