From chemistry-request.,at,.server.ccl.net Thu Apr 18 05:55:14 2002 Received: from webnii.nii.res.in ([202.54.102.178]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3I9tCj06504 for ; Thu, 18 Apr 2002 05:55:13 -0400 Received: from localhost by webnii.nii.res.in (8.8.8/1.1.22.3/28Dec99-1231PM) id PAA0000005130; Thu, 18 Apr 2002 15:25:27 +0500 (GMT+0500) Date: Thu, 18 Apr 2002 15:25:26 +0500 (GMT+0500) From: Gitanjali Yadav To: amor san juan cc: chemistry -8 at 8- ccl.net Subject: Re: CCL:mol2topdbq.awk missing: AutoDock3 In-Reply-To: <20020416113923.95398.qmail:~at~:web12801.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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. **************************************************************************** \ / | \ / \ / | | 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 *****************************************************************************