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Re: [lammps-users] Reaxff simulation
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Re: [lammps-users] Reaxff simulation


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
To: lammps-users@lists.sourceforge.net
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

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