Dear GROMACS users I doubt about calculate the concentration of my system. I know that concentration is calculated from the number of molecules / Avogadro’s number and divided by volume of box, but I think I calculate wrong, for example in one of articles had been written: 7579 water molecules + 60 SDS molecules (surfactant with anionic headgroup) + 60 Na ion (with a positive charge) in the cubic box with box size = 6.53 nm , has concentration = 0.4 M.
May I know how do you calculate this, please? Best Regards Sara
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