Re: a leap question

From: David A. Case <>
Date: Thu 17 Oct 2002 08:35:01 -0700

On Thu, Oct 17, 2002, Vlad Cojocaru wrote:

> Is there a way in leap to load at once a bunch of pdbs and to save the
> topology and coordinate files? Something like foreach loop? If somebody
> knows how to do that could you please give me some hints. I tried with a
> shell script
> but I couldn't pass variables from the shell to leap.

There is no such facility. You can look at the *.cmd files in
$AMBERHOME/dat/leap/lib to see how we automate repetitive tasks: basically
your script creates input files for LEaP, then uses a "system" call to
run LEaP.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |
Received on Thu Oct 17 2002 - 08:35:01 PDT
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