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.univ-paris-diderot.fr
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Received on Wed Sep 02 2009 - 23:06:31 PDT
