|Date:||Fri, 24 Jul 2009 22:16:28 +0530 (IST)|
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.