Hi Dac,
> 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
>
Thanks! I'm preprocessing using Chimera now. Looks like sqm is finally
running.
Cheers,
Paul
>
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Received on Mon May 16 2011 - 19:00:03 PDT
