AMBER Archive (2004)

Subject: Re: AMBER: RESP partial charge calculation

From: James W. Caldwell (jimc_at_stanford.edu)
Date: Tue Aug 10 2004 - 12:25:55 CDT

When you have an all electron ESP file, use the periodic table
atomic numbers and adjust the total charge with the "charge"
flag in the RESP input file.

jim

On Tue, 2004-08-10 at 09:21, Sebastian Fernandez Alberti wrote:
> 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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-- 
James W. Caldwell					650-724-5322
Department of Chemistry
Clark Center, S2.2, Rm S294
Stanford University
Stanford, CA 94305-5447

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