I have got the Gaussian output for a ligand. Now I want to get
parametrize this ligand.
I have look at the Amber Tutorials and found the following scrip
(shown below) which convert Gaussian output format to the RESP input
format. I have tried this script but my system is complaining xlf not
found. Google search revealed me that xlf is a XL Fortran for IBM
machines. Now I would like to know is there any alternate to xlf or
any other way to parametrize ligand
#!/bin/csh
xlf /usr/local/apps/amber9/src/resp/readit.f
grep "Atomic Center " $1 > a
grep "ESP Fit" $1 > b
grep "Fit " $1 > c
./a.out
rm -f a b c a.out readit.o
Regards
Imtiaz
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Received on Mon Feb 01 2010 - 08:00:03 PST
