LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] Reaxff simulation
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] Reaxff simulation


From: Praveen Kumar <pravink068@...24...>
Date: Wed, 13 Sep 2017 12:15:59 +0530

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

I have all the force field parameters. How to incorporate these parameters to run a simulation (how to make a file so that LAMMPS can read these parameters).

Please help me to sort out this problem.




Thanks
PRAVEEN KUMAR
Research scholar
INDIAN INSTITUTE OF SCIENCE
EDUCATION AND RESEARCH PUNE