Hi Hashem,
On 3/5/2011, at 11:51 a.m., Hashem Taha wrote:
> Hi Ben,
>
> Thanks for the response. Sorry, I was away and didn't have a chance to
> read your message. I have attached the RESP input files that MCPB
> generates (i attached the input with no restraints). The charges on the
> individual residues are GLU (-1), ASP (-1), KCX (-1), MOH (-1), ZN1 (2+),
> ZN2 (2+), and the rest are 0. The overall charge on the model is 0.
> However, I would like the RESP charges on ZN and not the formal 2+ charge.
OK, I'll take a look at those files and get back to you.
Regards,
Ben
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Received on Tue May 03 2011 - 14:30:04 PDT
