AMBER Archive (2005)

Subject: Re: AMBER: Need help in charge fitting through RESP

From: junwang (junwang_at_unlserve.unl.edu)
Date: Mon Jun 13 2005 - 12:51:41 CDT

Dear S.Sundar Raman:

Just follow directions from Dr. David Case.

Try this:

antechamber -i name.pdb -fi pdb -o name.com -fo gcrt

will create "name.com" that can be fed to Gaussian, e.g.

g03 < name.com > name.log

You'd better check "name.com" produced by antechamber to see if it makes sense to your case. Check the charge and spin multiplicity!
If everything is OK, you can get Gaussian output file "name.log".

Now, you can use antechamber to automatically run the first and second
stage RESP:

antechamber -i name.log -fi gout -o name.prepi -fo prepi \
-c resp -s 2

Most of times this will work. But for very large organic molecules(>100 atoms) the fitting process may fail. In that case, you may use "-c esp " charge method instead.

Best regards,
Sincerely,
Jun WANG

Department of Chemistry
University of Nebraska-Lincoln
536 Hamilton Hall
Lincoln, NE 68588-0304
U.S.A.
E-mail:junwang_at_unlserve.unl.edu
       junwang_at_bigred.unl.edu

======= 2005-06-13 19:25:00 in your letter you mentioned that£º=======

>Dear amber friends,
>i would like to fit charge of my new molecule using RESP.
>I would like to know What is the input file for Gousion to get charges
>that i can feed for RESP.
>advance thank you for your help
>
>--
>S.Sundar Raman
>Chemical Lab,
>CLRI
>Chennai-20
>ph: 044-24411830
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