I think you just need to write a csh/bash/whatever script
that writes a tleap script. Then you can just run the
resulting script through tleap with something like:
tleap -f my_tleap_script -s
That should do it - John
On Mon, 14 Feb 2005, Cenk Andac wrote:
> Dear amber community,
>
> I was wondering if it is possible to run C or Bash
> shell scripts in tleap to do a variety of hundreds of
> things on a single ligand. For instance, I would like
> to rotate a dihedral angle about 360 degrees by
> incrementing the torsion angle at 1 degree intervals
> and saving a pdb file for each increment.
>
>
> Best regards,
>
>
> Jenk
>
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Received on Mon Feb 14 2005 - 23:53:00 PST
