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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Received on Mon Jul 06 2009 - 12:22:41 PDT
