From chemistry-request@ccl.net Fri Nov 7 10:35:02 2003 Received: from webmail.mta.ca (postal.mta.ca [138.73.1.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA7FYVVc013994 for ; Fri, 7 Nov 2003 10:34:31 -0500 Received: from nobody by webmail.mta.ca with local (Exim 4.20) id 1AI8bl-00006f-U9 for chemistry/at/ccl.net; Fri, 07 Nov 2003 11:33:09 -0400 Received: from 138.73.24.161 ( [138.73.24.161]) as user kgdct/at/mailserv.mta.ca by webmail.mta.ca with HTTP; Fri, 7 Nov 2003 11:33:09 -0400 Message-ID: <1068219189.3fabbb35dd468/at/webmail.mta.ca> Date: Fri, 7 Nov 2003 11:33:09 -0400 From: Katie Doucet To: CCL Subject: 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 X-Originating-IP: 138.73.24.161 X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) 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. Thanks K. Doucet