AMBER Archive (2009)

Subject: Re: [AMBER] How to derive charges from the output

From: Barbault Florent (florent.barbault_at_univ-paris-diderot.fr)
Date: Mon Aug 31 2009 - 02:38:09 CDT


Hello,

I think there is a more simple way to do it. Personnaly, I use this command:

antechamber -i gauss_output -fi gout -o prep.prepi -fo prepi -c resp -rn LIG

Afterward, I reading the created file (prep.prepi) with an editor. Last column
is the partial atomic charge derived with resp. You can also open this file
with xleap in order to localize each atom with their respective charge.

I hope this will help you.
Regards,
Florent Barbault

Le lundi 31 août 2009, bharat lakhani a écrit :
> Respected sir,
> I have GAUSSISN output log file. I want to
> derive the partial charges from this log file. I am running these
> following commands. Please suggest me.Is i am doing right or not. Its
> very urgent.
>
>
>
> antechamber -i DRUG.log -fi gout -o $line.ac -fo ac
> espgen -i DRUG.log -o $line.esp
> respgen -i DRUG.ac -o $line.respin1 -f resp1
> respgen -i DRUG.ac -o $line.respin2 -f resp2
> resp -O -i DRUG.respin1 -o $line.respout1 -e $line.esp -t qout_stage1
> resp -O -i DRUG.respin2 -o $line.respout2 -e $line.esp -q qout_stage1
> -t qout_stage2
> antechamber -i DRUG.ac -fi ac -o $line_resp.ac -fo ac -c rc -cf qout_stage2
> atomtype -i DRUG_resp.ac -o $line_resp_at.ac -f ac -p amber
> prepgen -i DRUG_resp_at.ac -o $line_int.prep -f int -rn SUS -rf SUS.res
>
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-- 

------------------------------------------------- Dr Florent Barbault Maitre de conferences Universite Paris Diderot Laboratoire ITODYS 15 rue Jean de Baïf, bâtiment Lavoisier 75013 Paris FRANCE http://www.itodys.univ-paris7.fr/spip.php?article77 tel : (33) 01-57-27-88-50 e-mail : florent.barbault_at_univ-paris-diderot.fr

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