Dear Imtiaz,
You can also use R.E.D.
http://q4md-forcefieldtools.org/RED/.
Starting from a P2N file, "all" is done automatically.
See
http://q4md-forcefieldtools.org/Tutorial/ as well for more information.
regards, Francois
Quoting imtiaz shafiq <imtiazshafiq.gmail.com>:
> 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 - 11:30:04 PST
