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[lammps-users] Representing an ion
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[lammps-users] Representing an ion


From: Ganesh <ganesh_jumech@...545...>
Date: Fri, 24 Jul 2009 22:16:28 +0530 (IST)


Dear all,

I am trying to work on a MD simulation of ionic salt solutions. Some of the papers I came across have modeled the interactions considering ion-ion pair potentials. However, for a specific salt, sodium sulphate, interaction parameters between sodium ion and sulfate ion have been described. I am a little confused about the modeling of the sulfate ion. When considering such a potential model, the sulfate is treated as a single site (with all S-O) interactions being neglected. While the pair-potentials typically represent atom-atom interactions, modeling an interaction where one of the sites is an ionic radical is a little unclear to me. Any suggestions on how to model the sulfate as a single site using LAMMPS would be really helpful.

Thank you.

Ganesh



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