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


From: "James Kress" <jimkress_58@...5633...>
Date: Wed, 13 Sep 2017 09:26:23 -0400

You probably should ask Adri van Duin how to do this.  You can reach him at acv13@...122....

 

Also, you will need to know which code to use.  It’s not clear from the paper whether or not the simulation was done using the ACKS2 charge equilibration method.

 

If it was, the force field in which you were interested is not presently useable in LAMMPS.

 

Jim Kress

 

From: Praveen Kumar [mailto:pravink068@...24...]
Sent: Wednesday, September 13, 2017 2:46 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