AMBER Archive (2009)

Subject: [AMBER] RESP charges of Fe4S4 cluster

From: subarna thakur (thakur.subarna_at_yahoo.co.in)
Date: Wed Aug 19 2009 - 02:53:20 CDT

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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