Hello,
On Mon, Feb 1, 2010 at 10:44 AM, imtiaz shafiq <imtiazshafiq.gmail.com> wrote:
> 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
this is true, xlf is IBM's fortran compiler for their hardware. Any
other fortran compiler should do (i.e. ifort/gfortran/g95/g77 (if
readit.f is fortran77 code, but the others would be safer choices).
Just replace xlf with the fortran compiler you have.
> 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
>
Good luck!
Jason
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Mon Feb 01 2010 - 08:00:03 PST
