Hi Hashem/Ben,
Could you send us the bcl scripts you used to generate the resp files?
Regards,
Martin.
On 3 May 2011, at 22:21, Ben Roberts wrote:
> 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 Wed May 04 2011 - 01:30:02 PDT
