AMBER Archive (2006)

Subject: AMBER: RESP charges of iron-porphyrin system

From: Shin Tokumoto (stokumoto_at_tara.tsukuba.ac.jp)
Date: Wed Oct 18 2006 - 21:50:26 CDT

Dear Amber users,

Regarding RESP charge of Fe, I have a question.

I would like to calculate RESP charges of iron-porphyrin system.
First I performed Gaussian03 on this iron-porphyrin system, adding to
the input
file both a keyword, "pop=readradii", and the value of Fe V.D.W radius
to get the
electrostatic potential. By using the output file, I then performed
antechamber and
could get a prep file. But there was no information about the Fe RESP
charge in this file,
that is to say, the corresponding place is empty.

Would you tell me how to get the correct RESP charge of Fe?

Thanks for any help.

Shin tokumoto.

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