PPS -
> solvateCap complex TIP3PBOX complex 12.0
>
> but it doesn't seem to understand the #3 position argument.
Maybe solvateShell would be more appropriate if you want to
solvate the whole system. I forget how solvateCap works, but
remember thinking it would be nice to allow a group of atoms
to be specified to define the center as the coordinate average.
Bill
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Received on Tue Nov 08 2011 - 15:30:06 PST
