I have tried changing xlf to g77 but now I am receiving the following error,
ld: in /Users/imtiaz/parameter, can't map file, errno=22
collect2: ld returned 1 exit status
./a.out: Command not found.
I have tried learning and fixing this error, but still with no
success. I am confident somebody here may have some fix to this issue.
Regards
Imtiaz
On 1 February 2010 15:54, Jason Swails <jason.swails.gmail.com> wrote:
> 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 Tue Feb 02 2010 - 00:00:02 PST
