AMBER Archive (2002)

Subject: Re: a leap question

From: David A. Case (case_at_scripps.edu)
Date: Thu Oct 17 2002 - 10:35:01 CDT

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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