Dear Rajesh Raju,
I had more or less the same problem for the derivatization of the resp charges
just try to run the same single point with AMBER03 and then derive the charges
with antechamber as usual. In my case it worked.
i hope it will help you
regards
Federica
2011/2/19 Rajesh Raju <rajesh.raju.mail.chem.tamu.edu>:
> Dear Francois,
>
> Thank you very much for your reply. I have not performed any building
> block approach for resp charge derivation. I have checked the
> geomtery. It is a symmetric molecule, with a bridged benzene ring.
> Can I use RED programme for derving such large molecules..If so can u
> suggest, the best tutorial for me to follow. I have not used RED
> before.
>
> I am have used antechamber quite oftern for small molecules. Is it
> posssible building block approach for antechamber?
> My molecules contains 2 pyrene rings, 4 charded imidazole rings, and
> a briged benzene rings. All the molecules are conncted through -ch2
> groups. the molecule is symmetrical w.r.t benzene ring. it would be
> helpful if anyone can suggest a best way to derive charge..
>
> Thanks
>
> Dr. Rajesh Raju
> Texas A&M University, College Station
> USA
>
> On Sat, 19 Feb 2011 11:42:23 +0100
> FyD <fyd.q4md-forcefieldtools.org> wrote:
>> Dear Rajesh Raju,
>>
>>> I used antechamber implemented in AMBER9 package to derive Resp
>>>charge
>>> for a organic molecule. Its consists of 110 atoms, and a net charge
>>>of
>>> +4.
>>
>> With a total charge of +4 & 110 atoms, I would check the
>>conformation
>> obtained after geometry optimization: is it in agreement with what
>>you
>> want to get?
>>
>> When a molecule does contain multiple charges as in your case, the
>> building block approach can be useful to isolate each charged group
>>
>> and avoid a bad conformation/unwanted interactions originating from
>>
>> the geometry optimization conditions...
>>
>> regards, Francois
>>
>>
>>
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--
Federica De Leo
PhD student
Labo COMS
FUNDP University of Namur
rue de Bruxelles 61
5000 Belgium
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Received on Sat Feb 19 2011 - 21:30:04 PST
