[gmx-users] how to calculate the conc in the genion

lina lina.lastname at gmail.com
Thu Aug 11 16:37:34 CEST 2011


after using genion -conc 0.1

certain number of Na and Cl were added in solvent.

but when I tried to calculate back, namely, based on the number of Na
and Cl, the number of water molecular and the box volumn,
but seems can't come back, I mean, can't obtain the result of 0.1mol/L.

I read the manual, "...the specified concentration as computed from
the volume of the cell..."

the cell? Has anyone tried to calculate the concentration back?

( I guess might the way I calculate was wrong? the Avogadro's Constant
= 6.0221415 × 10^23 mol-1)

Thanks with best regards,


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