From chemistry-request@ccl.net Fri Nov 28 21:13:44 2003 Received: from GWIA.HSC.WVU.EDU (gateway.hsc.wvu.edu [157.182.105.18]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAT2DBNL032340 for ; Fri, 28 Nov 2003 21:13:12 -0500 Received: from HSC-DOM5-MTA by GWIA.HSC.WVU.EDU with Novell_GroupWise; Fri, 28 Nov 2003 21:13:30 -0500 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.5.1 Date: Fri, 28 Nov 2003 21:12:58 -0500 From: "Peter Gannett" To: , Subject: Re: CCL:AMBER is MM or MD? Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Disposition: inline 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) Telkuni: I'm not sure I understand your question entirely, but amber is used for both MM and MD. Pete Gannett >>> "Telkuni" 11/28/03 15:37 PM >>> Hello, CCLers. Although I think it is very basic knowledge, I want to know the truth. Some papers and books treat AMBER as Molecular Mechanic method describing with force fields and bonding parameters. But others treat AMBER as Molecular Dynamic method describing with potential functions. Does AMBER belong MM or MD? and or both of them? >...All responses, I will appreciate. And I will summarize them. Sincerely yours, ---------------------------------------------------- Telkuni Tsuru telkuni(at)venus.dti.ne.jp -= 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, jkl(at)ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Sat Nov 29 11:20:01 2003 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hATGJTNL004990 for ; Sat, 29 Nov 2003 11:19:30 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.9p2/8.12.6) with ESMTP id hATGJSVb041849; Sat, 29 Nov 2003 18:19:28 +0200 (EET) (envelope-from tamulis~at~mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.9p2/8.12.6/Submit) with ESMTP id hATGJQuE041846; Sat, 29 Nov 2003 18:19:27 +0200 (EET) Date: Sat, 29 Nov 2003 18:19:26 +0200 (EET) From: Arvydas Tamulis To: Telkuni cc: CHEMISTRY~at~ccl.net Subject: MM vs MD In-Reply-To: <001c01c3b5ef$7b28f9c0$2a5c84d3@oemcomputer> Message-ID: <20031129181207.W41568-100000~at~mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=-2.0 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT, REPLY_WITH_QUOTES version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear Prof. Telkuni Tsuru and other Netters, I am working with quantum mechanical Hartree-Fock and Density Functional Methods. Would you be so kind and explane me more detail what it is the difference between methods: 1) MM, describing with force fields and bonding parameters and 2) MD, describing with potential functions ? Which is more exact in comparison with quantum mechanical methods? Thanking you in advance. Best regards, Arvydas Tamulis ******************************************************************* Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Vilnius University, Theoretical Molecular Electronics and Spintronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mails: tamulis~at~itpa.lt or arvydas_tamulis~at~yahoo.com WEBsite: http://www.itpa.lt/~tamulis/ fax: +370-5-2125361 Phones: +370-5-2625036 or +370-5-2620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Mobile phone: +370-69919397 ******************************************************************* On Sat, 29 Nov 2003, Telkuni wrote: > Hello, CCLers. > > Although I think it is very basic knowledge, I want to know the truth. > > Some papers and books treat AMBER as Molecular Mechanic method > describing with force fields and bonding parameters. But others treat > AMBER as Molecular Dynamic method describing with potential functions. > > Does AMBER belong MM or MD? and or both of them? > > >...All responses, I will appreciate. And I will summarize them. > > > > Sincerely yours, > ---------------------------------------------------- > Telkuni Tsuru telkuni~at~venus.dti.ne.jp > > > > > -= 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, jkl~at~ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > >