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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Received on Wed Sep 02 2009 - 23:06:29 PDT
