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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Received on Wed Jan 21 2009 - 01:09:55 PST
