AMBER Archive (2009)

Subject: Re: [AMBER] query regarding fes cluster

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed Aug 12 2009 - 08:00:37 CDT

Dear Subarna,

> I am trying to calculate partial charges of a Fe4S4 cluster. The
> gaussian input I have taken is #T B3LYP/6-31G(d) pop=mk iop (6/33=2)
> esp. But a error is coming saying "GetVDW: no radius for atom 25
> atomic number 26". There is no Merz-Kollman atomic radii for iron. I
> have gone through the archives and I have to provide the radii of
> the iron  in the input and give the command pop= (mk read radii).
> Can anybody please suggest the  radii should I use for the iron atom.

If you use R.E.D. the atom radius of iron is automatically added. To
use B3LYP in R.E.D.-III.x you will have to modify one line in the
source code which is quite simple to do. Finally you might consider
using different IOPs.

regards, Francois

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