AMBER Archive (2009)

Subject: Re: [AMBER] RESP charges of Fe4S4 cluster

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dear user

                 can u give keyword for g03 calculation and which version of
the amber you are using.

On Wed, Aug 19, 2009 at 1:23 PM, subarna thakur
<thakur.subarna_at_yahoo.co.in>wrote:

> Hello
> I have calculated the electrostatic potential for the Fe4S4 cluster using
> the gaussian03 and I then want to claculate the RESP charges for the Fe and
> S atoms.I am trying to use antechember but it is giving error stating "For
> atom [25] :Fe1, the best APS is not zero, bonds involved by this atom are
> frozen".I have been told that antechember cant be used for metal cluster.In
> that condition how do I calculate the RESP charges of the Fe atoms of the
> metal cluster.
>
> Subarna Thakur
>
>
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• Previous message: Aust, Susanne: "AW: [AMBER] Conference or workshop on AMBER?"
• In reply to: subarna thakur: "[AMBER] RESP charges of Fe4S4 cluster"
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