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
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Feb 19 2011 - 11:30:02 PST
