|From:||"Smith, Micholas D." <smithmd@...79...>|
|Date:||Wed, 13 Sep 2017 11:30:42 +0000|
If you look in the reaxff example directory on the LAMMPS source page, it has an example of what the ReaxFF input files (and force-field parameter files) should look like.
Hope that helps.
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics
From: Praveen Kumar <pravink068@...24...>
Sent: Wednesday, September 13, 2017 2:45 AM
Subject: [lammps-users] Reaxff simulation
Dear All,I want to run a Reaxff simulation of water model from the following article:
Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion
INDIAN INSTITUTE OF SCIENCE
EDUCATION AND RESEARCH PUNE