AMBER Archive (2009)

Subject: [AMBER] Partial charges of heme

From: Justine Shaw Condo (j-shaw_at_northwestern.edu)
Date: Tue Jun 30 2009 - 13:28:11 CDT

Dear AMBER users,
I would like to know the procedure used to calculate partial charges for the
heme residue. Specifically, I am interested in what basis set was used to
describe the iron atom in the heme when generating the ESP from a QM
calculation.

I assume this information is included in Giammona, DA, *Ph.D. thesis,
University of California, Davis (1984)*
Unfortunately I do not have easy access to the thesis.
Please Advise,

Justine Shaw-Condo -Ph.D. Candidate
Ratner and Meade Groups
Department of Chemistry
Northwestern University
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