|From:||Michał Kański <michal.kanski@...2460...>|
|Date:||Fri, 11 Aug 2017 13:57:02 +0000|
They’ve changed the valence angle term by removing the undercoordination term. See the equations 3 and 4 in the paper.
The modification isn’t big and I think one only needs to delete “workspace->Delta_boc[j]” from lines 152 and 153 in reaxc_valence_angles.cpp in order to introduce it. Someone with a larger experience with ReaxFF should confirm this though.
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?
On Fri, Aug 11, 2017 at 8:14 AM, Luca Gelisio <luca.gelisio@...92......> wrote:
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD