Re: [AMBER] Probelm with antechamber for resp charge derivation

From: Rajesh Raju <>
Date: Sat, 19 Feb 2011 13:15:33 -0600

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

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..


Dr. Rajesh Raju
Texas A&M University, College Station

On Sat, 19 Feb 2011 11:42:23 +0100
  FyD <> wrote:
> Dear Rajesh Raju,
>> I used antechamber implemented in AMBER9 package to derive Resp
>> for a organic molecule. Its consists of 110 atoms, and a net charge
>> +4.
> With a total charge of +4 & 110 atoms, I would check the
> obtained after geometry optimization: is it in agreement with what
> 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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Received on Sat Feb 19 2011 - 11:30:02 PST
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