[gmx-users] surrounding a peptide by ions of magnesium
jalemkul at vt.edu
Thu May 2 13:28:50 CEST 2013
On 5/2/13 12:38 AM, Mohan maruthi sena wrote:
> Hi all,
> I have system consisting of a peptide(alpha-helix), I want the
> peptide to be surrounded by magnesium ions(instead of water). How can i do
> this gromacs? How can I find the concentration of magnesium ions. just like
> in solution we have 0.5 Molar Mg+2 solution, My question how can find
> concentration by increasing number of ions.
I don't fully understand what you're trying to do, especially in the absence of
solvent, but I'll venture some simple advice. Concentration is just the number
of moles per unit volume. Simple unit conversion exercises will tell you how
many ions are needed to achieve whatever target concentration you're looking for.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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