|From:||Michał Kański <michal.kanski@...2460...>|
|Date:||Mon, 6 Nov 2017 13:33:31 +0000|
The description of ReaxFF parameters can be found here (pages 15-20): https://www.scm.com/wp-content/uploads/ReaxFF-users-manual-2002.pdf
The ReaxFF parametrizations consist of tens of parameters, which means that there may be several sets of parameters which will model C-C interactions with similar accuracy. You should, however, always validate the energies of reactions and energy barriers of phenomena you want to model, predicted by the potential, with experimental values, because different parametrizations will most likely give different results.
From: Nasiri, Samaneh <samaneh.nasiri@...4839...>
Sent: Monday, November 6, 2017 2:12:21 PM
To: LAMMPS Users Mailing List
Subject: [lammps-users] REAXFF Potentilal file
I started working with reaxff potential files about a month ago. Unfortunately there is no documentation about the parameters in the potential files. I found two reaxff potential file both representing C-C interaction in graphene, but the parameters in files are not the same. I am really confused. I really appreciated if you help me with that.