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.
..dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
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 | http://www.scripps.edu/case
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Received on Thu Oct 17 2002 - 08:35:01 PDT
