From chemistry-request: at :ccl.net Fri Nov 7 13:04:07 2003 Received: from mailserv.unb.ca (mailserv.unb.ca [131.202.3.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA7I3aVc019562 for ; Fri, 7 Nov 2003 13:03:36 -0500 Received: from gollum.unb.ca (gollum.unb.ca [131.202.3.51]) by mailserv.unb.ca (8.12.10/8.12.6) with ESMTP id hA7I3WdP032602 for ; Fri, 7 Nov 2003 14:03:32 -0400 Received: from gollum.unb.ca (localhost.localdomain [127.0.0.1]) by gollum.unb.ca (8.12.8/8.12.8) with ESMTP id hA7I3VjS009524 for ; Fri, 7 Nov 2003 14:03:31 -0400 Received: (from apache "-at-" localhost) by gollum.unb.ca (8.12.8/8.12.8/Submit) id hA7I3Vc1009505 for chemistry_at_ccl.net; Fri, 7 Nov 2003 14:03:31 -0400 Received: from raven.chem.unb.ca (raven.chem.unb.ca [131.202.164.46]) by webmail.unb.ca (IMP) with HTTP for ; Fri, 7 Nov 2003 14:03:31 -0400 Message-ID: <1068228211.3fabde73311f1_at_webmail.unb.ca> Date: Fri, 7 Nov 2003 14:03:31 -0400 From: "Flight, Robert Maxwell" Reply-to: robert.flight_at_unb.ca To: Computational Chemistry List Subject: Re: CCL:partial atomic charges, fragmental volume and solvation parameters in AUTODOCK3 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 131.202.164.46 X-MailScanner-Information: Please contact the ISP for more information X-UNB-VirusScanner: Found to be clean X-UNB-SpamDetails: not spam (whitelisted), SpamAssassin (score=-1.1, required 5, FROM_HAS_MIXED_NUMS, QUOTED_EMAIL_TEXT, SPAM_PHRASE_00_01, USER_AGENT, USER_AGENT_IMP) X-Spam-Status: No, hits=-0.8 required=7.0 tests=QUOTED_EMAIL_TEXT,USER_AGENT_IMP version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi Katie, > I was wondering if there was a program, as well as intructions how, to add > partial atomic charges, fragmental volume and solvation parameters to a pdb > file to create a pdbqs file for use in AUTODOCK3 on a LINUX machine. Try AutoDockTools, it runs on Windows, Unix and LINUX, there is a link from the main AutoDock site (http://www.scripps.edu/pub/olson-web/doc/autodock/index.html), and there are plenty of examples as well. -Robert *************************** Robert Flight Master Candidate Computational Chemistry Department of Chemistry University of New Brunswick Fredericton NB, Canada E3B 6E2 e-mail: robert.flight_at_unb.ca *************************** "A computer terminal is not some clunky old television with a typewriter in front of it. It is an interface where the mind and body can connect with the universe and move bits of it about." -- Hitch Hikers Guide to the Galaxy ----- End forwarded message ----- *************************** Robert Flight Master Candidate Computational Chemistry Department of Chemistry University of New Brunswick Fredericton NB, Canada E3B 6E2 e-mail: robert.flight_at_unb.ca *************************** "A computer terminal is not some clunky old television with a typewriter in front of it. It is an interface where the mind and body can connect with the universe and move bits of it about." -- Hitch Hikers Guide to the Galaxy