From chemistry-request@www.ccl.net Thu Feb 25 10:05:12 1999 Received: from server.nybc.org (server.nybc.org [192.94.249.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA04715 Thu, 25 Feb 1999 10:05:12 -0500 (EST) Received: from iris.nybc.org ([192.94.249.42]) by server.nybc.org (Netscape Mail Server v2.0) with ESMTP id AAA29777; Thu, 25 Feb 1999 10:06:00 -0400 Received: by iris.nybc.org (980427.SGI.8.8.8/940406.SGI.AUTO) id KAA13346; Thu, 25 Feb 1999 10:11:54 -0500 (EST) From: "Asim Kumar Debnath" Message-Id: <9902251011.ZM13268@iris.nybc.org> Date: Thu, 25 Feb 1999 10:11:52 -0500 In-Reply-To: Martin Saturka "CCL:Partial charges & mol2" (Feb 25, 1:37pm) References: <36D543F2.33A7029B@daisy.imc.cas.cz> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Martin Saturka , chemistry@www.ccl.net Subject: Re: CCL:Partial charges & mol2 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Martin: You can use the program, chunks, which comes with the dock program. It calculates Gasteiger-Marsili charges for mol2 files. In dock3.5 the program is located at /dock3.5/source/database/sdf2mol2/chunks. In Dock4.0, it is located at /dock4.0/dock4/source/databse/chunks. Hope this helps. Good luck. Asim -- ======================================================================= *** *** Asim K. Debnath, Ph.D. **** Assistant Member **** Lindsley F. Kimball Research Institute **** *** The New York Blood Center **** **** 310 E 67 Th Street **** ** **** New York, NY 10021 **** **** **** Tel. (212) 570-3373 **** ** **** Fax. (212) 570-3299 **************** E-mail: adebnath@server.nybc.org ************** ========================================================================