From chemistry-request@server.ccl.net Tue Aug 24 02:46:22 1999 Received: from compchem.dfh.dk (compchem.dfh.dk [130.225.177.51]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA20340 for ; Tue, 24 Aug 1999 02:46:22 -0400 Received: from [130.225.176.38] (dhcp176-38.dfh.dk [130.225.176.38]) by compchem.dfh.dk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id IAA38113 for ; Tue, 24 Aug 1999 08:31:58 +0200 (MEST) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 24 Aug 1999 08:40:35 +0200 To: CHEMISTRY@ccl.net From: Per-Ola Norrby Subject: Review, metal force fields. Dear all, I'm currently trying to put together a review that will cover some of the recent development on force fields for metal complexes. In order not to miss too much, I'll need some help. I will include a list of packages that are capable of treating coordination complexes (both commercial and academic). If you know of one such, could you mail me? I don't mind getting the same information many times, even if I have it before. If you have it, I'd like some of the following information (if you don't have it, just send me the name of it!): * Web address! I'll want to point people to places where they can get up-to-dat information. I may also put together a web site with these links. * What force fields are included? Are these "original" force fields, or modifications of other? If the latter, do you know what the modifications are? * Twists. What's special about this package/force field? Why would you choose it for a metal complex? For those of you who want information now, the following recent review includes most of the older reviews I'm aware of: Peter Comba, Coord. Chem. Rev. 1999, 182, 343-371. I'd also want to point you to the book by Frank Jensen, "Introduction to Computational Chemistry", John Wiley & Sons, Chichester, England, 1999. It's only three pages on metal force fields, but the book is excellent. Some of our own work in the area can be found at http://compchem.dfh.dk/PeO Thanks in advance, Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Per-Ola Norrby, Associate Professor * The Royal Danish School of Pharmacy, Dept. of Med. 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Does anyone know to what the following names are related to: Random Phase and Second Quantization. I know more or less what it is about, but I don't seem to find the connection between the theory and the name it is given to. I would appreciate all helpful hints. Thanks in advance, S. Kwasniewski _________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 011/268315 fax : 011/268301 email : sergiusz.kwasniewski@luc.ac.be _________________________________________________ From chemistry-request@server.ccl.net Mon Aug 23 03:10:31 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA13028 for ; Mon, 23 Aug 1999 03:10:20 -0400 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id DAA06170 for ; Mon, 23 Aug 1999 03:05:02 -0400 (EDT) Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id JAA01932; Mon, 23 Aug 1999 09:04:15 +0200 From: Jochen Reply-To: jochen@bacchus.pc1.uni-duesseldorf.de Organization: Heinrich-Heine-Universität To: Mauricio Esguerra , Richard Wood , CCL Subject: Re: CCL:I need a program Date: Mon, 23 Aug 1999 09:00:49 +0200 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain Cc: computational chemistry list References: <37BC4CF8.AA17DF6A@mentecolectiva.com> In-Reply-To: <37BC4CF8.AA17DF6A@mentecolectiva.com> MIME-Version: 1.0 Message-Id: <99082309041501.01889@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id DAA13029 On Don, 19 Aug 1999 Mauricio Esguerra wrote: >Richard Wood escribió: >You can try Gnuplot I am not sure of the www address where you can get it at but I >know that it is freeware(or shareware, not quite sure). It's GPL'ed and available from virtually any GNU software ftp-archive. Latest version is 3.7, IIRC. Check Archie :-) (Web interface at http://archie.switch.ch/ and elsewhere) -- Jochen Heinrich-Heine-Universität Düsseldorf jochen@uni-duesseldorf.de Institut für Physikalische Chemie I phone ++49-211-8113681 Universitätsstr. 26.43.02.29 fax ++49-211-8115195 40225 Düsseldorf, Germany www-public.rz.uni-duesseldorf.de/~jochen From chemistry-request@server.ccl.net Tue Aug 24 10:38:48 1999 Received: from sapphire.phys.unm.edu (sapphire.phys.unm.edu [198.59.169.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA23035 for ; Tue, 24 Aug 1999 10:38:48 -0400 Received: from sapphire.phys.unm.edu (localhost [127.0.0.1]) by sapphire.phys.unm.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id IAA02004; Tue, 24 Aug 1999 08:33:15 -0600 (MDT) Sender: susie@sapphire.phys.unm.edu Message-ID: <37C2AD2A.A93C046A@sapphire.phys.unm.edu> Date: Tue, 24 Aug 1999 08:33:15 -0600 From: "Susan R. Atlas" Organization: Department of Physics and Astronomy, University of New Mexico X-Mailer: Mozilla 4.51C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: en MIME-Version: 1.0 To: sergiusz kwasniewski CC: chemistry@ccl.net Subject: Re: CCL:RPA and second quantization References: <199908241119.NAA08003@alpha.luc.ac.be> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Sergiusz: Try D. Pines and P. Nozieres beautiful book, The Theory of Quantum Liquids (W. A. Benjamin, Menlo Park, CA, 1966). Also Bohm's book on quantum mechanics has a nice treatment of second quantization (don't recall the exact title, but I can get it for you if you can't find it). - Susan -- _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ Susan R. Atlas _/ _/ Department of Physics and Astronomy _/ _/ The University of New Mexico _/ _/ 800 Yale NE email: susie@sapphire.phys.unm.edu _/ _/ Albuquerque, NM 87131 Phone: (505) 277-1509 _/ _/ _/ _/ http://www.phys.unm.edu/CompMaterials _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From chemistry-request@server.ccl.net Mon Aug 23 02:44:47 1999 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by server.ccl.net (8.8.7/8.8.7) with SMTP id CAA12928 for ; Mon, 23 Aug 1999 02:44:45 -0400 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@ccl.net id AA10240; Mon, 23 Aug 99 09:09:31 -0700 Date: Mon, 23 Aug 1999 09:09:30 -0700 (PDT) From: Liang Shide To: chemistry@ccl.net Subject: help Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Does anybody know where to get program for putting water molecules on the protein surface? Thanks in advance Liang Shide ---------------------------------------- Liang Shide Room 3058,Building 48 Peking University Beijing, 100871 P.R.China Phone: 86-10-62751490 Fax: 86-10-62751725 E-mail: liangsd@csb0.ipc.pku.edu.cn ----------------------------------------- From chemistry-request@server.ccl.net Tue Aug 24 12:04:16 1999 Received: from rock.helsinki.fi (rock.helsinki.fi [128.214.3.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA23530 for ; Tue, 24 Aug 1999 12:04:15 -0400 Received: from localhost (sundius@localhost) by rock.helsinki.fi (8.8.8/8.8.5) with ESMTP id SAA18935; Tue, 24 Aug 1999 18:58:39 +0300 (EET DST) Date: Tue, 24 Aug 1999 18:58:38 +0300 (EET DST) From: Tom Sundius X-Sender: sundius@rock.helsinki.fi To: sergiusz kwasniewski cc: chemistry@ccl.net Subject: Re: CCL:RPA and second quantization In-Reply-To: <199908241119.NAA08003@alpha.luc.ac.be> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 24 Aug 1999, sergiusz kwasniewski wrote: > Hi CCL'ers, > > I'm currently studying polarization propagator techniques like RPA and MBGF. > Does anyone know to what the following names are related to: > Random Phase and Second Quantization. I know more or less what it is about, > but I don't seem to find the connection between the theory and the name it > is given to. > These concepts have originated in physics. Second quantization deals with the algebra of creation and annihilation operators and connects quantum field theory with many-body theories. A simple introduction to second quantization is given in Szabo and Ostlund: Modern Quantum Chemistry (Dover 1996). More can be found out from books on quantum mechanics (for instance, Baym's Lectures on quantum mechanics). The random phase approximation (RPA) is, what I can see, not treated in Szabo's and Ostlund's book, although it gives a good introduction to Green's functions. RPA is an approximation to the two-body Green's function, and was first used by in a paper by Bohm and Pines (Phys. Rev. 92, 609 (1953)) to describe plasma oscillations by assuming random phases. RPA is decribed in books on many-body theories, for instance G.E. Brown: Many-body problems, North-Holland, 1972 (probably there are some books on quantum chemistry that have it, too). Greetings, TS Tom Sundius University of Helsinki, Department of Physics phone +358-9-191 8339 P.O.Box 9, FIN-00014 Helsinki, Finland fax +358-9-191 8680