On Mon, Sep 15, 2008, moitrayee.mbu.iisc.ernet.in wrote:
>
> Could not find bond parameter for: FE - FE
> But the parameters that are being asked are not involved in the structure's
> connectivity at all. There is no Fe-Fe bond at all in the above-mentioned
> cluster.
How did you create the unit for the iron-sulfur cluster? You can use
the "desc" command in leap to look at the bonds that are defined. If
you don't want an Fe-Fe bond, you will have to change the way that unit
is built in the first place.
...dac
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Received on Wed Sep 17 2008 - 03:07:15 PDT
