From smori@chem.s.u-tokyo.ac.jp Fri Nov 15 03:37:58 1996 Received: from utsc.s.u-tokyo.ac.jp for smori@chem.s.u-tokyo.ac.jp by www.ccl.net (8.8.2/950822.1) id CAA15300; Fri, 15 Nov 1996 02:46:31 -0500 (EST) Received: from [133.11.6.112] (smori.chem.s.u-tokyo.ac.jp [133.11.6.112]) by utsc.s.u-tokyo.ac.jp (8.7.6+2.6Wbeta7/3.4W2) with SMTP id QAA25091 for ; Fri, 15 Nov 1996 16:43:43 +0900 (JST) Message-Id: <199611150743.QAA25091@utsc.s.u-tokyo.ac.jp> X-Sender: smori@utsc3.chem.s.u-tokyo.ac.jp X-Mailer: Macintosh Eudora Pro Version 2.1.4-J Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" Date: Sat, 16 Nov 1996 16:46:36 +0900 To: chemistry@www.ccl.net From: smori@chem.s.u-tokyo.ac.jp (Seiji Mori) Subject: dynamical correlation Dear netters, As you know, the term of "Dymanical correlation" has been widely used for chemists. As far as I know, in 1963, O.Sinanoglu and D.F.-T. Tuan (Yale University, at that time) classified the electron correlation effect, and called this term (JCP,1963,38,1743. ). Who first called this term? O.Sinanoglu? Recently, when one professor studying in organic synthesis (not in theoretical chemistry) who is a native in English read our manuscript which we are preparing for paper and pointed out that "dynamical" is incorrect and should change to "dynamic". My advisor saw this and said that "dynamical correlation" was an unnatural word. (Note that in English dictionary, I found "dynamical".) Why not "dynamic correlation" but "dynamical correlation"? Is there a difference of a meaning in English usage? Any suggestions and answers would be appreciated. I will make a summary and show you. Seiji Mori #################################################### Seiji Mori Graduate student Lab. of Physical Organic Chemistry Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyou-ku, Tokyo 113, JAPAN. email:smori@utsc.s.u-tokyo.ac.jp smori@utsc3.chem.s.u-tokyo.ac.jp --- http://www.chem.s.u-tokyo.ac.jp/Students/smori.html #################################################### From msj@fskru5.hre.hydro.com Fri Nov 15 05:37:50 1996 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.2/950822.1) id FAA17044; Fri, 15 Nov 1996 05:32:33 -0500 (EST) Received: by fskru5.hre.hydro.com (951211.SGI.8.6.12.PATCH1042/930416.SGI.AUTO) for chemistry@www.ccl.net id CAA19683; Fri, 15 Nov 1996 02:31:31 -0800 From: "Merethe Sjovoll" Message-Id: <9611150231.ZM19681@fskru5.hre.hydro.com> Date: Fri, 15 Nov 1996 02:31:20 -0800 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: Force field for ammonium nitrate Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear users of the CClist, does anyone have at hand or know a place (reference to a journal or even a person that I could get in touch with) where I can find force field parameters for ammonium and nitrate, and even also an interionic force field of ammonium nitrate? Merethe Sjovoll -- ******************************************************** Merethe Sjovoll * * Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ******************************************************** From wolfgang@sindbad.anorg.chemie.tu-muenchen.de Fri Nov 15 07:38:11 1996 Received: from sindbad.anorg.chemie.tu-muenchen.de for wolfgang@sindbad.anorg.chemie.tu-muenchen.de by www.ccl.net (8.8.2/950822.1) id GAA17470; Fri, 15 Nov 1996 06:53:14 -0500 (EST) From: Received: from localhost by sindbad.anorg.chemie.tu-muenchen.de; (5.65v3.2/1.1.8.2/11Oct96-0330PM) id AA26112; Fri, 15 Nov 1996 12:53:03 +0100 Message-Id: <9611151153.AA26112@sindbad.anorg.chemie.tu-muenchen.de> To: chemistry@www.ccl.net Subject: Molecule Builder Date: Fri, 15 Nov 96 12:53:03 +0100 X-Mts: smtp Dear netters, I am looking for a molecular model builder that allows me to build up and modify molecular geometries graphically and get an output of in cartesian coordinates. The program should be in the public domain. Can anyone help? Thank you very much in advance. Best regards Wolfgang Hieringer From herrmann@hermes.informatik.uni-stuttgart.de Fri Nov 15 08:37:52 1996 Received: from ifi.informatik.uni-stuttgart.de for herrmann@hermes.informatik.uni-stuttgart.de by www.ccl.net (8.8.2/950822.1) id IAA18271; Fri, 15 Nov 1996 08:30:59 -0500 (EST) Date: Fri, 15 Nov 1996 14:30:22 +0100 Message-Id: <199611151330.OAA18436@odysseus.informatik.uni-stuttgart.de> Received: by odysseus.informatik.uni-stuttgart.de; Fri, 15 Nov 1996 14:30:22 +0100 From: Frank Herrmann To: wolfgang@sindbad.anorg.chemie.tu-muenchen.de CC: chemistry@www.ccl.net In-reply-to: <9611151153.AA26112@sindbad.anorg.chemie.tu-muenchen.de> (wolfgang@sindbad.anorg.chemie.tu-muenchen.de) Subject: Re: CCL:Molecule Builder The CACTVS system includes CSED, a public domain model builder. You can draw 2D structure formulars and let CORINA remotely compute 3D coordinates. You have 1000 structures free. It's also very useful to get structure formulars in postscript from e.g. pdb files. the URL is: http://schiele.organik.uni-erlangen.de/cactvs/index.html Regards, -- -------------------------------------------------------------- Frank Herrmann, Computer Scientist, PhD Student Institute of Parallel and Distributed High-Performance Systems (IPVR) University of Stuttgart Breitwiesenstrasse 20-22 D-70565 Stuttgart (Germany) Tel: (49) 711-7816-358, FAX: (49) 711-7816-250 email: Frank.Herrmann@informatik.uni-stuttgart.de From jsl@virgil.ruc.dk Fri Nov 15 10:37:52 1996 Received: from emma.ruc.dk for jsl@virgil.ruc.dk by www.ccl.net (8.8.2/950822.1) id KAA18825; Fri, 15 Nov 1996 10:30:59 -0500 (EST) Received: from virgil.ruc.dk by emma.ruc.dk (4.1/JBA-1.18) id AA12194; Fri, 15 Nov 96 16:34:26 +0100 Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 15 Nov 96 16:26:17 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 15 Nov 96 16:26:13 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@www.ccl.net Date: Fri, 15 Nov 1996 16:26:10 +0100 Subject: CCL: Anharmonicity Priority: normal X-Mailer: Pegasus Mail for Windows (v2.42a) Message-Id: <38598F3CFD@virgil.ruc.dk> CCL: In a study of molecular vibrational structure I have encountered a normal mode with a "symmetrical" anharmonic potential V of the form: V(Q) = a*Q^2 + b*Q^4 i.e., the potential V as a function of the normal coordinate Q can be approximated by a fourth order polynomial in Q, containing only the second and the fourth power. What are the solutions to the vibrational eigenvalue problem with this potential function? I would be most grateful for information on literature that deals with this problem. Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757781 + 2710 Roskilde University (RUC) Fax: +45 46757721 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://frederik.ruc.dk/dis/chem/psos =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From KEWISE@aardvark.ucs.ou.edu Fri Nov 15 13:37:54 1996 Received: from aardvark.ucs.ou.edu for KEWISE@aardvark.ucs.ou.edu by www.ccl.net (8.8.2/950822.1) id MAA19592; Fri, 15 Nov 1996 12:57:37 -0500 (EST) From: Received: from aardvark.ucs.ou.edu by aardvark.ucs.ou.edu (PMDF V4.3-13 #17542) id <01IBVH626UOG0049JN@aardvark.ucs.ou.edu>; Fri, 15 Nov 1996 11:58:29 -0600 (CST) Date: Fri, 15 Nov 1996 11:58:29 -0600 (CST) Subject: Programs for Total Energy Distribution To: CHEMISTRY@www.ccl.net Message-id: <01IBVH6286WI0049JN@aardvark.ucs.ou.edu> X-Envelope-to: CHEMISTRY@www.ccl.net X-VMS-To: IN%"CHEMISTRY@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hello... I'm looking for a program to do energy decompositions on normal vibrational modes using a Hessian matrix from a Gaussian94 frequency calculation. We typically use GAMESS for this purpose but due to the size of the Hessian in this case, GAMESS won't work. I realize that I could change the formatting of the read statement in the Hess.src subroutine and recompile, but I'm trying to avoid this process and at the same time hope to find a more efficient way of doing this type of analysis. Any suggestions will be appreciated and if you will respond directly to me, I will summarize for the list. Thanks in advance.... Kris Wise University of Oklahoma Deptartment of Chemistry From daizadeh@indigo.ucdavis.edu Fri Nov 15 15:38:04 1996 Received: from indigo.ucdavis.edu for daizadeh@indigo.ucdavis.edu by www.ccl.net (8.8.2/950822.1) id PAA20421; Fri, 15 Nov 1996 15:11:15 -0500 (EST) Received: by indigo.ucdavis.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id MAA29621; Fri, 15 Nov 1996 12:14:21 -0800 From: "Iraj Daizadeh" Message-Id: <9611151214.ZM29619@indigo.ucdavis.edu> Date: Fri, 15 Nov 1996 12:14:08 -0800 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net, vivian@chem.unr.edu, sorkhabi@indigo.ucdavis.edu Subject: RKR: Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Would anyone know of where I could obtain a program that calculates third-order Rydberg-Klein-Reese (RKR) potential energy (preferably free). Iraj Daizadeh Department of Chemistry University of California Davis, CA 95616 daizadeh@indigo.ucdavis.edu From COMBA@akcomba.oci.uni-heidelberg.de Fri Nov 15 16:37:56 1996 Received: from modem.urz.uni-heidelberg.de for COMBA@akcomba.oci.uni-heidelberg.de by www.ccl.net (8.8.2/950822.1) id QAA20841; Fri, 15 Nov 1996 16:18:02 -0500 (EST) Received: from akcomba.oci.uni-heidelberg.de by modem.urz.uni-heidelberg.de with SMTP id AA07795 (5.67b8/IDA-1.5 for ); Fri, 15 Nov 1996 22:17:39 +0100 Received: from ACI-SV1/MAILQUEUE by akcomba.oci.uni-heidelberg.de (Mercury 1.11); Fri, 15 Nov 96 23:18:05 CET Received: from MAILQUEUE by ACI-SV1 (Mercury 1.11); Fri, 15 Nov 96 23:18:01 CET From: "Peter Comba" Organization: Anorg.-Chem. Institut HD, AK Comba To: chemistry@www.ccl.net Date: Fri, 15 Nov 1996 23:17:45 CET Subject: NATO workshop Priority: normal X-Mailer: Pegasus Mail for Windows (v2.01) Message-Id: <54FB93111B4@akcomba.oci.uni-heidelberg.de> **************************************************************** NATO advanced workshop on MOLECULAR MODELING AND DYNAMICS OF BIOLOGICAL MOLECULES CONTAINING METAL IONS San Miniato, Pisa, Italy March, 15-21 1997 organized by Lucia Banci ***************************************************************** Topics: Force fields for transition metal compounds, MM and MD of metalloproteins, solution structure determination, MO calculations, neural networks, genetic algorithms, electrostatics, ..... See the net for more information (http://risc3.lrm.fi.cnr.it/nato) and/or contact Lucia (application for participants closes on December 15 1996; no registration fees): Prof Lucia Banci, University of Florence, via Gino Capponi 7, 50121 Florence, Italy; Phone ++39 55 2757550; Fax ++39 55 2757555; e-mail lucia@risc1.lrm.fi.cnr.it Peter ********************************************************************** Prof Peter Comba Anorganisch-Chemisches Institut Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Germany phone ++49 6221 54 8453 fax ++49 6221 54 6617 e-mail comba@akcomba.oci.uni-heidelberg.de From WSMITH@msnet.mathstat.uoguelph.ca Fri Nov 15 19:38:02 1996 Received: from ccshst09.cs.uoguelph.ca for WSMITH@msnet.mathstat.uoguelph.ca by www.ccl.net (8.8.2/950822.1) id TAA21718; Fri, 15 Nov 1996 19:37:48 -0500 (EST) Received: from msnet.nw.uoguelph.ca (msnet.mathstat.uoguelph.ca) by ccshst09.cs.uoguelph.ca with ESMTP (1.40.112.3/16.2) id AA268164680; Fri, 15 Nov 1996 19:38:00 -0500 Received: from MSNET/MAILQ by msnet.nw.uoguelph.ca (Mercury 1.21); 15 Nov 96 19:48:32 GMT-5 Received: from MAILQ by MSNET (Mercury 1.21); 15 Nov 96 19:48:25 GMT-5 From: "William R. Smith" Organization: Dept. of Math & Stats. To: Frank Herrmann , Computational Chemistry List , chemistry@www.ccl.net Date: Fri, 15 Nov 1996 19:48:16 EDT Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: CCL:Molecule Builder X-Confirm-Reading-To: "William R. Smith" X-Pmrqc: 1 Priority: normal X-Mailer: Pegasus Mail v3.2 (pr2) Message-Id: <1B9A5445617@msnet.nw.uoguelph.ca> Hi, Any info on how to get CSED itself? > From: Frank Herrmann > > > The CACTVS system includes CSED, a public domain model builder. You can > draw 2D structure formulars and let CORINA remotely compute 3D > coordinates. You have 1000 structures free. It's also very useful to > get structure formulars in postscript from e.g. pdb files. > > the URL is: > > http://schiele.organik.uni-erlangen.de/cactvs/index.html Best Regards, W. R. Smith Professor Dept. of Mathematics and Statistics and School of Engineering University of Guelph FAX: 519-837-0221 Guelph, Ontario Tel: 519-824-4120, ext. 3038 CANADA N1G 2W1 From alper@moldyn.com Fri Nov 15 22:37:58 1996 Received: from photon.com for alper@moldyn.com by www.ccl.net (8.8.2/950822.1) id VAA22109; Fri, 15 Nov 1996 21:38:53 -0500 (EST) Received: from bart.moldyn.com ([172.16.2.14]) by gateway.photon.com with SMTP id <5897-2>; Fri, 15 Nov 1996 18:31:51 -0800 Received: by bart.moldyn.com (940816.SGI.8.6.9/940406.SGI.AUTO) id VAA07595; Fri, 15 Nov 1996 21:41:18 -0500 From: alper@moldyn.com (Howard Alper) Message-Id: <199611160241.VAA07595@bart.moldyn.com> Subject: Molecular Dynamics with mixed Quantum/Classical Forcefield To: CHEMISTRY@www.ccl.net Date: Fri, 15 Nov 1996 18:41:16 -0800 Cc: alper@bart.moldyn.com (Howard Alper) Reply-To: alper@bart.moldyn.com X-Mailer: ELM [version 2.4 PL22] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi all, I will be doing simulations using the mixed or combined quantum/classical forcefield in CHARMM. I have several questions, and would appreciate your help: 1) Does anyone know of improvements in combined-forcefield codes as regards efficiency? I am asking because I may designate a non-insigificant number of atoms as quantum atoms, and so the CPU time will go up drastically. 2) Does anyone know how the CPU time/md step changes as a function of the number of atoms designated as quantum atoms? 3) Is there any information on the relative amounts of time spent on calculating the interactions between quantum atoms, vs. the time spent on interactions between quantum and classical atoms? I will summarize the results and post to the list. Thanks. Howard -- Dr. Howard Alper Moldyn Inc. 955 Massachusetts Avenue Fifth Floor Cambridge, MA 02139-3180 617-354-3124 x19 - helping molecules find happiness for over a 10th of a century.