20 July 2021 3 4K Report

Hi all,

I'm trying to use molecular dynamic simulation to understanding the solvation chemistry of a molecule. I have experimentally determined the density of 0.5 M aqueous solution and I found that each solute molecule is surrounded by 100 water molecules. If I want to build up a system for molecular dynamic simulation, how can I add certain amount of water molecules around the solute? Which software shall I use?

Thanks in advanced.

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