AMBER Archive (2009)

Subject: [AMBER] RESP charges for Fe in heme

From: Carina Backtorp (cbacktorp_at_ICIQ.ES)
Date: Mon Jan 19 2009 - 07:48:11 CST

Dear AMBER users,

I am trying to get RESP charges for heme. However, when I use
antechamber on my gaussian output file, I get the following message:

"For atom [3]: Fe1, the best APS is not zero, bonds involved by this
atom are frozen".

Then I get the RESP charges for all the other atoms in the molecule,
except for Fe and the atoms connected to Fe. For those atoms I only
get 'nan'.

Can anyone please help me out, as to what I need to do to get the RESP
charges?

regards,
Carina

**************************
Dr. Carina Bäcktorp
Institute of Chemical Research of Catalonia (ICIQ)
Av. Països Catalans 16 – 43007 Tarragona (Spain)

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