RE: AMBER: running shell scripts in tleap?

From: Ross Walker <>
Date: Mon, 14 Feb 2005 15:31:03 -0800

Dear Jenk,

> 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.

I don't think you can run shell scripts from within tleap. However, you can
have tleap source a leap.log file and it will perform all of the actions
listed in the log file. Hence you could write a shell script that writes a
file containing the list of commands you want tleap to run and then runs
tleap -f script_file. You can then have loops in your script etc that do
rotations etc, calling tleap each time.

All the best

|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- |
| | PGP Key available on request |

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Received on Mon Feb 14 2005 - 23:53:00 PST
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