AMBER Archive (2006)

Subject: AMBER: Heme parameters

From: Marcelo Puiatti (marcelo.puiatti_at_gmail.com)
Date: Wed Aug 09 2006 - 17:58:35 CDT


hello, Im trying to calculate RESP charges for an Fe(IV) hexacoordinated
model complex. First Ive calculated the ESP Fit charges with the g03
keyword pop=MK but the program need the Merz/Kollman radii of Iron.
Could some help to estimate a value for this radius?

Thanks

Marcelo

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