> For an 8 angstrom of water shell around a protein
10A would be more normal, with an 8A cutoff.
> 1) When Na+ is added before solvation 3686 H2O molecules are added (Box X =
> 51.627 Box Y = 58.077 Box Z = 56.547)
>2) When Na+ is added after solvation there are 3496 H2O molecules (which
>makes sense) (Box X = 51.627 Box Y = 56.610 Box Z = 56.547)
>What happens in case 1?
When Na+ is added before solvation, the solvation box is bigger
because the clearance is measured from the Na+. When Na+ is added
after solvation, it replaces waters in the smaller box.
Bill
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Received on Fri Dec 04 2009 - 10:30:03 PST
