AMBER Archive (2005)

Subject: RE: AMBER: running shell scripts in tleap?

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Mon Feb 14 2005 - 23:24:44 CST

Thanks for the help.

"tleap -f tleap.script" worked out alright for me.

regards,

jenk.
--- Ross Walker <ross_at_rosswalker.co.uk> wrote:

> 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
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Department of Molecular Biology TPC15 |
> | The Scripps Research Institute |
> | Tel:- +1 858 784 8889 | EMail:-
> ross_at_rosswalker.co.uk |
> | http://www.rosswalker.co.uk/ | PGP Key available
> on request |
>
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