AMBER: running shell scripts in tleap?

From: Cenk Andac <>
Date: Mon, 14 Feb 2005 14:23:44 -0800 (PST)

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,


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Received on Mon Feb 14 2005 - 22:53:00 PST
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