PS -
> solvateOct complex TIP3PBOX 8.0
I think 10 would be more correct. The box will shrink, and if you use
an 8A cutoff, there will be waters that can 'see' solute atoms across
opposite faces of the box, which as a rule of thumb has been traditionally
avoided.
Bill
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Received on Tue Nov 08 2011 - 15:30:05 PST
