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Re: [lammps-users] Issue with fix qeq/point for SPC/E water simulation
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Re: [lammps-users] Issue with fix qeq/point for SPC/E water simulation


From: Ray Shan <rshan@...1795...>
Date: Tue, 22 Aug 2017 22:49:04 +0000

Read the Rappe & Goddard paper and you will see their charge model (charge-charge interaction) is not a point charge model.  Find the corresponding charge model.

 

Ray

 

From: Baig abdullah Al muhit <bamuhit@...16...>
Reply-To: Baig abdullah Al muhit <bamuhlt@...16...>
Date: Tuesday, August 22, 2017 at 3:33 PM
To: Ray Shan <rshan@...1795...>
Cc: LAMMPS Users Mailing List <lammps-users@lists.sourceforge.net>
Subject: Re: [lammps-users] Issue with fix qeq/point for SPC/E water simulation

 

Hello Ray,

 

Thank you for replying. I did run the simulation with 10 Angstrom and with 3 times the box length. Still the results are the same.