Subject: Re: CCL:mol2topdbq.awk missing: AutoDock3

From: Gitanjali Yadav <[email-masked]>
Date: Thu, 18 Apr 2002 15:25:26 +0500 (GMT+0500)

dear juan
the size of the Autodock3.0 dist_3.0.tar.gz file i got is 12726377 bytes
and it is the same as yours.
the mol2topdbq.awk script is missing in my case also(on sgiIRIX6.5)
my version is infact missing scripts 'prepare' and 'chckqs'
and another .awk script!

I worked around these and managed to get the software 
functioning by using two other softwares
 
*For pdbq,Try downloading the GUI for autodock, called Autodocktools
it is freely available at 
http://www.scripps.edu/pub/olson-web/doc/autodock/tools.html
(on the pdbq file, use 'addsol' to add solvation parameters)

*A better option for charges would be to use MSI InsightII

The rest of the scripts are alright but may not work in some csh shells.
They too start working after changing 
them to suit your environment or splitting them into smaller scripts.

i hope this helps you.

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GITANJALI YADAV
JUNIOR RESEARCH FELLOW                               
BIOINFORMATICS UNIT                                    
NATIONAL INSTITUTE OF IMMUNOLOGY                        
ARUNA ASAF ALI MARG                                   
NEW DELHI-110067                               
INDIA.
PHONE:9111- 6162281/6103008/6183004/6163009-ext 424
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