From chburger@aci.unizh.ch Wed Jan 21 09:21:22 2004 Return-Path: Received: from idmailgate2.unizh.ch (idmailgate2.unizh.ch [130.60.68.106]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0LELKnj027685 for ; Wed, 21 Jan 2004 09:21:20 -0500 Received: from zimail1.unizh.ch (zimail1.unizh.ch [130.60.128.11]) by idmailgate2.unizh.ch (8.12.10/8.12.10/Debian-2) with ESMTP id i0LEMOCH016071 for ; Wed, 21 Jan 2004 15:22:24 +0100 Received: from zisgi.unizh.ch (zisgi.unizh.ch [130.60.68.15]) by zimail1.unizh.ch (8.12.10/8.12.10/smMTA-17) with ESMTP id i0LEMOX3001928 for ; Wed, 21 Jan 2004 15:22:24 +0100 (MET) Date: Wed, 21 Jan 2004 15:22:22 +0100 From: "Dr. Peter Burger" To: CHEMISTRY[at]ccl.net Subject: molecular builder Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-milter (http://www.amavis.org/) X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Status: RO X-Status: X-Keywords: Dear CCLers, sorry probably - this has been asked a few times before... I am looking for a _free_ molecular builder for Linux, i.e. which can do more than visualize and add hydrogens. I will summarize to the net. Regards Peter From chemistry-request@ccl.net Wed Jan 21 14:26:37 2004 Received: from electra.cc.umanitoba.ca (electra.cc.umanitoba.ca [130.179.16.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0LJQZnj012258 for ; Wed, 21 Jan 2004 14:26:35 -0500 Received: from capella.cc.umanitoba.ca (server.-at-.capella.cc.umanitoba.ca [130.179.16.13]) by electra.cc.umanitoba.ca (8.12.10/8.12.10) with ESMTP id i0LJRXF9006812; Wed, 21 Jan 2004 13:27:34 -0600 (CST) Received: (from server@localhost) by capella.cc.umanitoba.ca (8.12.10+Sun/8.12.2) id i0LJRX6E022457; Wed, 21 Jan 2004 13:27:33 -0600 (CST) Received: from net118.chem.umanitoba.ca ( [net118.chem.umanitoba.ca]) as user schrecke@localhost by webware.cc.umanitoba.ca with HTTP; Wed, 21 Jan 2004 13:27:33 -0600 Message-ID: <1074713253.400ed2a534d66.-at-.webware.cc.umanitoba.ca> Date: Wed, 21 Jan 2004 13:27:33 -0600 From: "H. Georg Schreckenbach" To: chemistry.-at-.ccl.net Cc: schrecke.-at-.cc.UManitoba.CA Subject: "easy" literature on modelling of bio-molecules? MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.1 X-Originating-IP: 130.179.49.38 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL, a colleague of mine approached me recently and asked for general literature on moldelling of biomolecules. The book or articles should be very general because he is a computer scientist, and has, as far as I can tell, not much of a background in chemistry, let alone computational chemistry. Apparently, he wants to write his own codes > from a computer-science point of view. (Whether or not this is a good idea in itself is a different question -- I have my doubts.) In any case, I promised help, and I would appreciate recommendations for appropriate books or other ressources -- this is my question to the list Please reply to me directly because I am not currently subscribed to the list. I promise that I will post a summary! Thank you very much! Georg Schreckenbach -- Dr. H. Georg Schreckenbach Department of Chemistry, University of Manitoba Winnipeg, MB, R3T 2N2, Canada phone: (+204) 474-6261 FAX: (+204) 474-7608 http://home.cc.umanitoba.ca/~schrecke/ ------------------------------------------------- This mail sent through IMP: http://horde.org/imp/ From chemistry-request@ccl.net Wed Jan 21 14:50:41 2004 Received: from Post-Office.UH.EDU (Post-Office.UH.EDU [129.7.1.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0LJocnj013204 for ; Wed, 21 Jan 2004 14:50:38 -0500 Received: from 129-7-239-182.dhcp.uh.edu (129-7-239-182.dhcp.uh.edu [129.7.239.182]) by Post-Office.UH.EDU (PMDF V6.0-025 #30599) with ESMTP id <0HRU04J0LV5P30.-at-.Post-Office.UH.EDU> for CHEMISTRY.-at-.ccl.net; Wed, 21 Jan 2004 13:51:25 -0600 (CST) Date: Wed, 21 Jan 2004 01:49:19 -0600 From: Jerry Ebalunode Subject: Re: CCL:molecular builder In-reply-to: To: "Dr. Peter Burger" , CHEMISTRY.-at-.ccl.net Reply-to: jebalunode.-at-.UH.EDU Message-id: <200401210149.20912.jebalunode.-at-.uh.edu> Organization: University of Houston MIME-version: 1.0 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7bit Content-disposition: inline User-Agent: KMail/1.5.4 References: X-Spam-Status: No, hits=0.4 required=7.0 tests=DATE_IN_PAST_12_24 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net You could try "Ghemical", it is free and comes with linux ports. It is licensed under the GPL. Use Google search to get to the home page. On Wednesday 21 January 2004 08:22 am, Dr. Peter Burger wrote: > Dear CCLers, > > sorry probably - this has been asked a few times before... > I am looking for a _free_ molecular builder for Linux, i.e. which > can do more than visualize and add hydrogens. > > I will summarize to the net. > > Regards > > Peter > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line and send your message to: CHEMISTRY.-at-.ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST.-at-.ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow.-at-.nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ -- Cheers, Jerry Ebalunode Graduate Research Assistant RM 402F Houston Science Center Phone: 713-743-8367 Dept. of Biology and Biochemistry University of Houston 4800 Calhoun Road Houston, TX 77204 From chemistry-request@ccl.net Wed Jan 21 16:19:17 2004 Received: from idmailgate2.unizh.ch (idmailgate2.unizh.ch [130.60.68.106]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0LLJGnj017248 for ; Wed, 21 Jan 2004 16:19:16 -0500 Received: from zimail1.unizh.ch (zimail1.unizh.ch [130.60.128.11]) by idmailgate2.unizh.ch (8.12.10/8.12.10/Debian-2) with ESMTP id i0LLKLCH024007 for ; Wed, 21 Jan 2004 22:20:21 +0100 Received: from zisgi.unizh.ch (zisgi.unizh.ch [130.60.68.15]) by zimail1.unizh.ch (8.12.10/8.12.10/smMTA-17) with ESMTP id i0LLKLX3001257 for ; Wed, 21 Jan 2004 22:20:21 +0100 (MET) Date: Wed, 21 Jan 2004 22:20:21 +0100 From: "Dr. Peter Burger" To: chemistry/at/ccl.net Subject: Analytical Overlap Integrals Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-milter (http://www.amavis.org/) X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCLers I am looking for a reference to analytically solved overlap integrals of STOs for up to d functions - spherical coordinates were preferred. Regards Peter From chemistry-request@ccl.net Wed Jan 21 15:44:51 2004 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 i0LKilnj015790 for ; Wed, 21 Jan 2004 15:44:48 -0500 Received: from smeagol.unb.ca (smeagol.unb.ca [131.202.3.52]) by mailserv.unb.ca (8.12.10/8.12.6) with ESMTP id i0LKjjDa006489; Wed, 21 Jan 2004 16:45:45 -0400 Received: from smeagol.unb.ca (localhost.localdomain [127.0.0.1]) by smeagol.unb.ca (8.12.8/8.12.8) with ESMTP id i0LKjjhT012079; Wed, 21 Jan 2004 16:45:45 -0400 Received: (from apache@localhost) by smeagol.unb.ca (8.12.8/8.12.8/Submit) id i0LKjgiP012040; Wed, 21 Jan 2004 16:45:42 -0400 Received: from athlon2.chem.unb.ca (athlon2.chem.unb.ca [131.202.171.176]) by webmail.unb.ca (IMP) with HTTP for ; Wed, 21 Jan 2004 16:45:42 -0400 Message-ID: <1074717942.400ee4f6c8340/at/webmail.unb.ca> Date: Wed, 21 Jan 2004 16:45:42 -0400 From: Joey Harriman To: "Dr. Peter Burger" Cc: CHEMISTRY/at/ccl.net Subject: Re: CCL:molecular builder References: In-Reply-To: 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: 131.202.171.176 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=-2.4, required 5, IN_REP_TO, QUOTED_EMAIL_TEXT, REFERENCES, SPAM_PHRASE_03_05, USER_AGENT, USER_AGENT_IMP) X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Peter, I don't know of any free MM programs off the top of my head....but you should check out this website: http://www.drugdesign.org/DrugDesignWebEntries/index.html It might be useful in your search. Cheers, Joey ---------------------------------- Joey Harriman MSc Computational Chemistry University of New Brunswick Room 228 Toole Hall s808o/at/unb.ca 476-6543 ---------------------------------- Quoting "Dr. Peter Burger" : > Dear CCLers, > > sorry probably - this has been asked a few times before... > I am looking for a _free_ molecular builder for Linux, i.e. which > can do more than visualize and add hydrogens. > > I will summarize to the net. > > Regards > > Peter > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY/at/ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST/at/ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow/at/nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > >