From chemistry-request*- at -*server.ccl.net Fri Jul 12 07:37:55 2002 Received: from wrzx35.rz.uni-wuerzburg.de ([132.187.3.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6CBbsc25132 for ; Fri, 12 Jul 2002 07:37:54 -0400 Received: from wrzx34.rz.uni-wuerzburg.de (wrzx34.rz.uni-wuerzburg.de [132.187.3.34]) by wrzx35.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.05) with ESMTP id NAA16347 for ; Fri, 12 Jul 2002 13:37:54 +0200 (MET DST) Received: from localhost (localhost [127.0.0.1]) by wrzx34.rz.uni-wuerzburg.de (Postfix) with ESMTP id 1B97C4C4A for ; Fri, 12 Jul 2002 13:37:54 +0200 (CEST) Received: from wrzx07.rz.uni-wuerzburg.de (wrzx07.rz.uni-wuerzburg.de [132.187.1.7]) by wrzx34.rz.uni-wuerzburg.de (Postfix) with ESMTP id 033F84C41 for ; Fri, 12 Jul 2002 13:37:54 +0200 (CEST) Received: from pserv.pharmazie.uni-wuerzburg.de (wpor01.pharmazie.uni-wuerzburg.de [132.187.70.201]) by wrzx07.rz.uni-wuerzburg.de (Postfix) with ESMTP id E867F2D5 for ; Fri, 12 Jul 2002 13:37:53 +0200 (CEST) Received: from prgsrv2 (prgsrv2.pharmazie.uni-wuerzburg.de [132.187.74.36]) by pserv.pharmazie.uni-wuerzburg.de (8.9.3/8.9.3/uniwue-M-1.0) with ESMTP id NAA17357 for ; Fri, 12 Jul 2002 13:37:53 +0200 (MESZ) Received: from wpzn86.pharmazie.uni-wuerzburg.de ([132.187.74.86]) by prgsrv2 (MailMonitor for SMTP v1.1.0 ) ; Fri, 12 Jul 2002 13:37:52 +0200 (W. Europe Daylight Time) Message-ID: <3D2EBEB2.DF0230E1%!at!%pharmazie.uni-wuerzburg.de> Date: Fri, 12 Jul 2002 13:34:10 +0200 From: Nik X-Mailer: Mozilla 4.77 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry /at\ccl.net Subject: Autodock - sort routine for docked runs Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Virus-Scanned: by AMaViS (Rechenzentrum Universitaet Wuerzburg) Hi to all, I just started using Autodock. After eyeballing the first results, I started to wonder whether or not there is a way of resorting the docked conformations according to the different energies (e.g. Final Docked Energy, Final Intermolecular Energy etc.). I couldn't find an according tool in the share directory, therefore I wanted to ask if anybody could guide me to a link or similar where I can get something like that. I would appreciate any tool that is easily portable to Linux (e.g. fortran, c, c++, perl, etc), since it would save me the time for programming it myself ... Many thanks in advance, Nik ------------------- Nik Stiefl University of Wuerzburg Department of Pharmacy Chemometriks group Am Hubland 97074 Wuerzburg, Germany nikolaus.stiefl ^%at%^ mail.uni-wuerzburg.de