On Mon, May 16, 2011, Paul Rigor wrote:
>
> I've attached the correct file here.
No, what you attached is not the "correct file": it has 40 carbons and two
hydrogens: you need an additional 60 or so hydrogen atoms. I suspect that you
will have to add the hydrogens by hand (in a visual editor, either xleap or
your favorite alternative), rather than continuing to hope that reduce will do
it for you. In any case, be sure to examine the pdb file carefully before
passing it off to antechamber.
...dac
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Received on Mon May 16 2011 - 19:00:02 PDT
