AMBER Archive (2004)

Subject: AMBER: RESP partial charge calculation

From: Sebastian Fernandez Alberti (seba_at_unq.edu.ar)
Date: Tue Aug 10 2004 - 11:21:06 CDT

Dear all,
I am trying to calculate the RESP charge for an heme group with Fe+3.
I would like to know which is the number I have to consider for Fe+3 in
the RESP input file. I have used a complete basis set in the ESP
calculation, so I have considered all the electrons for Fe, but I do not
know if the number in RESP input must be 26, that is the Fe atomic
number or 23, that is the actual total number of electrons in Fe+3. The
same happends with other ions, like the O in a negative charged
carboxilate group -C=O. Have I put 9 or 8 corresponding to the O atom in
the RESP input file?
Thanks,
Sebastian

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