From mhayashi@hayashi.nsg.sgi.com Fri May 16 00:43:28 1997 Received: from deliverator.sgi.com for mhayashi@hayashi.nsg.sgi.com by www.ccl.net (8.8.3/950822.1) id XAA00044; Thu, 15 May 1997 23:43:47 -0400 (EDT) Received: from odin.corp.sgi.com (fddi-odin.corp.sgi.com [198.29.75.194]) by deliverator.sgi.com (950413.SGI.8.6.12/951211.SGI.AUTO) via ESMTP id UAA19762 for <@external-mail-relay.sgi.com:CHEMISTRY@www.ccl.net>; Thu, 15 May 1997 20:43:42 -0700 env-from (mhayashi@hayashi.nsg.sgi.com) Received: from sgitokyo.nsg.sgi.com by odin.corp.sgi.com via ESMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI) for id UAA26984; Thu, 15 May 1997 20:43:41 -0700 Received: from hayashi.nsg.sgi.com (hayashi.nsg.sgi.com [134.14.131.67]) by sgitokyo.nsg.sgi.com (8.6.12+2.4W/3.3W8-SGI(sgitokyo.sgi)) with ESMTP id MAA26010 for <@sgitokyo.nsg.sgi.com:CHEMISTRY@www.ccl.net>; Fri, 16 May 1997 12:43:40 +0900 Received: by hayashi.nsg.sgi.com (940816.SGI.8.6.9/930416.SGI) id MAA10654; Fri, 16 May 1997 12:43:37 +0900 From: "Masahiro Hayashi" Message-Id: <9705161243.ZM10652@hayashi.nsg.sgi.com> Date: Fri, 16 May 1997 12:43:37 +0900 Reply-To: m.hayashi@nsg.sgi.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Tripos/SGI Web Tour Cc: m.hayashi@nsg.sgi.com Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp 日本シリコングラフィックス・クレイ（株） マーケティング本部の林です。 さて、今回下記のようなセミナーを企画しましたのでご案内させて頂きます。 林 化学・製薬研究開発システムのためのWebセミナーのご案内 住商エレクトロニクス（株） 日本シリコングラフィックス・クレイ（株） 拝啓　貴社益々ご清栄のこととお慶び申し上げます。平素より格別なるご高配を賜わりま して厚く御礼申し上げます。 この度、Tripos社とシリコングラフィックス社（ＳＧＩ）は米国、欧州、日本を含む 世界各地にて下記セミナーを開催致します。 このセミナーでは新しい化学のためのWebツールをご紹介し、創薬研究のためのインター ネット・イントラネット構築に大いに役立つものです。化学・製薬研究開発と強力なWeb 技術とのギャップを埋めるWebアプリケーション、サーバ開発ツールを中心にご紹介しま す。 ・ イントラネットのためのアプリケーションおよびカスタマイズ方法 ・ 創薬研究のための最良なWeb技術の応用方法 ・ 研究グループ内の効率的なコミュニケーション ・ 膨大な研究データの管理、解析のための新手法など 分子設計、化学データベースの専門ソフトウェア開発企業、Tripos社とWebサーバ技術の リーダー、シリコングラフィックス社による本セミナーにご期待下さい。 記 東京会場： 日時： ６月２４日（火） １３：００ -- １７：００ 会場： 日本シリコングラフィックス・クレイ（株） 本社（恵比寿ガーデンプレイス）３３Ｆセミナールーム 住所： 東京都渋谷区恵比寿4-20-3 恵比寿ガーデンプレイス 電話番号： 03-5488-1856 費用： 無料 大阪会場： 日時： ６月２5日（水） １３：００ -- １７：００ 会場： 新大阪ワシントンホテルプラザ 2F 紅梅の間 住所： 大阪市淀川区西中島5-5-15 電話番号： 06-308-8700 費用： 無料 アジェンダ： 13:00 -- 13:15 Tripos社の概要 Tripos社 Michael Sullivan 13:15 -- 14:00 革新的なWeb技術の紹介 Tripos社 Trevor Heritage 14:00 -- 14:45 コラボレイティブ・リサーチのインフラストラクチァー SGI社 David Zirl 14:45 -- 15:00 休憩 15:00 -- 16:30 コラボレイティブ・ケミストリーのためのWebツールの紹介 とデモ Tripos社 Kevin Koboldt 16:30 -- 17:00 質疑応答 世界各地のセミナースケジュール 6/3 バーゼル（スイス） 6/4 フランクフルト（ドイツ） 6/5 ロンドン（英国） 6/17 サマーセット（米国） 6/19 サンフランシスコ（米国） 6/24 東京（日本） 6/25 大阪（日本） 東京会場、大阪会場とも人数に限りがございますので、お早めにお申し込み下さい。 尚、定員になり次第締め切らせて頂きますので、ご了承下さい。 申し込み方法： 添付の申し込み用紙をご記入の上、FAXにてお申し込み下さい。 申し込み先： 日本シリコングラフィックス・クレイ（株） マーケティング本部 ＨＰＣマーケティング統括部 FAX番号： ０３ - ５４２０ - ７０４０ 問合わせ先： 住商エレクトロニクス（株） CAE第１事業部 営業第１部 電話番号： ０３ - ５２２８ - ５６１７ 担当： 山家、小泉まで 日本シリコングラフィックス・クレイ（株） マーケティング本部 ＨＰＣマーケティング統括部 電話番号： ０３ - ５４８８ - １８５６ 担当者： 添島、林（正） （別紙） 化学・製薬研究開発システムのためのWebセミナー申込用紙 申し込み先 FAX番号： ０３ - ５４２０ - ７０４０ 日本シリコングラフィックス・クレイ（株） マーケティング本部 ＨＰＣマーケティング統括部 本セミナーに参加致します。 [ ] 東京会場(6/24) [ ] 大阪会場(6/25) ご氏名：_________________________________________________________________ 貴社名：_________________________________________________________________ 所属：_________________________________________________________________ 住所：_________________________________________________________________ 電話番号：_________________________________________________________________ 以上 -- -------------------------------------------------------------------------------- Masahiro Hayashi Marketing Operation HPC Marketing Division Chemical & Pharmaceutical Industry Marketing Manager (Chemistry, Biology and Process Engineering) Nihon Silicon Graphics Cray K.K. P.O. Box 5011 Yebisu Garden Place 4-20-3, Ebisu, Shibuya-ku, Tokyo, 150 Japan Telephone: 81-3-5488-1856 FAX: 81-3-5420-7040 E-mail: m.hayashi@nsg.sgi.com V-mail: 822-1104 WWW: http://www.sgi.com/ChemBio -------------------------------------------------------------------------------- From joubert@ext.jussieu.fr Fri May 16 08:43:39 1997 Received: from shiva.jussieu.fr for joubert@ext.jussieu.fr by www.ccl.net (8.8.3/950822.1) id IAA02250; Fri, 16 May 1997 08:23:21 -0400 (EDT) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.8.5/jtpda-5.2) with ESMTP id OAA25334 for ; Fri, 16 May 1997 14:23:13 +0200 (METDST) Received: from [134.157.11.17] by idf.ext.jussieu.fr (8.8.5/jtpda-4.0) with SMTP; Fri, 16 May 1997 14:22:58 +0200 (METDST) X-Sender: joubert@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 16 May 1997 14:25:31 +0200 To: chemistry@www.ccl.net From: joubert@ext.jussieu.fr (Laurent Joubert) Subject: overlap matrix with G94 Dear Netters, Does anybody know how to print the overlap matrix, core hamiltonian matrix and bielectronic integrals files with Gaussian 94 ? Thanks in advance for your answers. Laurent Joubert ******************************************************** * Laurent JOUBERT (PhD student) * * * * Ecole Nationale Superieure de Chimie de Paris * * Laboratoire d'Electrochimie et de Chimie Analytique * * 11, rue Pierre et Marie Curie * * 75231 PARIS CEDEX 05- FRANCE * * * * Tel : (33) 01-44-27-66-94 * * Fax : (33) 01-44-27-67-50 * * * * E-Mail : joubert@ext.jussieu.fr * * http://www.enscp.jussieu.fr * ******************************************************** From C.Wigglesworth@open.ac.uk Fri May 16 09:20:58 1997 Received: from venus.open.ac.uk for C.Wigglesworth@open.ac.uk by www.ccl.net (8.8.3/950822.1) id IAA02301; Fri, 16 May 1997 08:43:23 -0400 (EDT) Received: from tyne.open.ac.uk by venus.open.ac.uk with SMTP Local (PP) id <21394-0@venus.open.ac.uk>; Fri, 16 May 1997 13:41:48 +0100 Received: (from cw9@localhost) by tyne.open.ac.uk (8.8.5/8.6.12) id NAA21537 for chemistry@www.ccl.net; Fri, 16 May 1997 13:41:46 +0100 (BST) From: Chris Wigglesworth Message-Id: <199705161241.NAA21537@tyne.open.ac.uk> Subject: Electric Field Gradient. To: chemistry@www.ccl.net Date: Fri, 16 May 1997 13:41:45 +0100 (BST) X-Mailer: ELM [version 2.4ME+ PL17 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit I wonder if someone could explain to me the reason for the differing EFG values I am obtaining from GAMESS and Gaussian94 even though I am using almost identical models and both programs seem to calculate the EFG in the same way. My model includes a central Lithium with basis set (BS) 6-31G*, surrounded by six oxygens with BS 6-31+G*, the rest of the model is completed with atoms with a 3-21G basis set and surrounding point charges to make the model neutral. It is the same for both programs except that I believe Gaussian94 uses 5D functions by default as opposed to GAMESS which uses 6 and I am not sure that the default polarisation and diffuse function values are the same for both programs. The principal axis frame values of the EFG tensor given by the two programs for this model is, EFG XX YY ZZ GAMESS -0.001736 -0.001732 -0.003468 Gaussian94 -0.003731 -0.003726 -0.007457 Is the large difference due to the differing polarisation parameters, or the diffuse function values? I wouldn't have thought that the default values differed enough to make this large of a difference, so is there another reason? I will post a summary of any responces that I get. Chris Wigglesworth. Research Student The Open University Walton Hall Milton Keynes MK7 6AA Tel:(01908) 653896 e-mail: c.wigglesworth@open.ac.uk * In my final year and looking for a job! :-) * From grzybek@athena.chemie.uni-erlangen.de Fri May 16 09:43:35 1997 Received: from athena.chemie.uni-erlangen.de for grzybek@athena.chemie.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id JAA02478; Fri, 16 May 1997 09:02:43 -0400 (EDT) Received: from localhost by athena.chemie.uni-erlangen.de via SMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI.AUTO) id PAA08978; Fri, 16 May 1997 15:02:32 +0200 Date: Fri, 16 May 1997 15:02:32 +0200 (MDT) From: Stefan Grzybek To: Lim Teck Sin cc: chemistry@www.ccl.net Subject: Re: CCL:information on SDF format In-Reply-To: <199705060428.MAA10691@leonis.nus.sg> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 6 May 1997, Lim Teck Sin wrote: > Does anyone know if the specification for SDF format is publicly available? > Is there a site which document the various formats that have been widely > used by chemists? Thanks! If your SDF-format is the one from the plotting program PlotIt, then you should look through your installation diskettes. On one of them, or only after installing some optional parts of PlotIt, there is somewhere a file which documents the format. Sorry, but I don't remember the file name. Hope this helps, Stefan Grzybek --- | Dr. Stefan Grzybek email: grzybek@ruf.uni-freiburg.de | | grzybek@athena.chemie.uni-erlangen.de | | http://athena.chemie.uni-erlangen.de/~grzybek | | Universitaet Freiburg, Institut fuer Biologie II, Biochemie | | der Pflanzen, Schaenzlestr. 1, D-79104 Freiburg, Germany | | Voice: +49 +761 203-2703 or -2796, Fax: +49 +761 203-2601 | From boufer@cennas.nhmfl.gov Fri May 16 11:43:36 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id LAA03709; Fri, 16 May 1997 11:29:29 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id LAA12611 for ; Fri, 16 May 1997 11:28:54 -0400 (EDT) Date: Fri, 16 May 1997 11:28:54 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Guess Density Matrix in Hondo ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi netters, Does anyone knows how the Guess Density Matrix is evaluated in HONDO. Thanks. From qnetua!qnet.odessa.ua!kruglyak@Te.NeT.UA Fri May 16 11:52:20 1997 Received: from iron.Te.NeT.UA for qnetua!qnet.odessa.ua!kruglyak@Te.NeT.UA by www.ccl.net (8.8.3/950822.1) id LAA03561; Fri, 16 May 1997 11:04:27 -0400 (EDT) Received: from ignet.ignet.odessa.ua (root@tenet.ignet.odessa.ua [195.138.67.200]) by iron.Te.NeT.UA (8.6.12/8.6.12) with ESMTP id SAA09271 for ; Fri, 16 May 1997 18:02:19 +0300 Received: from qnetua.UUCP (uuqnet@localhost) by ignet.ignet.odessa.ua (8.7.3/8.6.9) with UUCP id RAA24319 for chemistry@www.ccl.net; Fri, 16 May 1997 17:37:26 +0200 X-Authentication-Warning: ignet.ignet.odessa.ua: uuqnet set sender to qnetua!qnet.odessa.ua!kruglyak using -f Received: by qnet.odessa.ua (dMail for DOS v1.23, 15Jun94); Fri, 16 May 1997 17:48:24 +0300 To: chemistry@www.ccl.net Message-Id: Organization: QuantumNet Date: Fri, 16 May 1997 17:48:24 +0300 (EDT) Return-Receipt-To: kruglyak@qnet.odessa.ua From: "Yurii Kruglyak" X-Mailer: dMail [Demos Mail for DOS v1.23] Subject: CCL: QuantumNet URLs, Membership, New Chemistry CD ROM Lines: 51 Dear Scientists and Educators, The QuantumNet is a Public Association (non-profit organization) whose members are the researchers and educators. It was registered in Odessa, Ukraine, in May 95, to foster East-West cooperative research and teaching. Please, visit our Web pages at: http://www.ignet.odessa.ua/quantum/qnet.htm http://www.patriot.net/users/eslone/qnet http://www.ccl.net/cca/info/societies/qnet/qnet.html and learn about the collaborative opportunities, our mission, and goals. In a nutshell, we want to assist research and teaching in the countries of Former Soviet Union by organizing conferenfces, supporting access to Internet, collaborative project in research and development, apply jointly to grant agencies and foundations which support collaborative East-West projects, and provide access to a great number of world class specialists who are willing to join collaborative programs or perform contract research. Please, visit our Web pages, and sign as a member (there are no dues for individual membership). You can also assist us in other ways. We recently produced an excellent collection of freeware/shareware/demos of 150 programs for Windows and DOS on a CD-ROM designed for teaching, research, and reference which is available for modest donation. Please, refer to our Web pages for more information on the contents and ordering information of this collection. We plan to produce more CD-ROMs in the future, so we can foster the research and educational goals of QuantumNet. Thank you for your support, and if you have more questions, please, do not hesitate to contact me, Professor Yuri Kruglyak QuantumNet, Chairman -- ======================================================================= Professor Yuri Kruglyak Department of Molecular Electronics kruglyak@qnet.odessa.ua Odessa State University quantum@ignet.odessa.ua Dvoryanskaya St. 2 FaxLine: +380-482-637785 ODESSA 270100 UKRAINE Voice : +380-482-603314 ======================================================================= QuantumNet Public Association: http://www.ignet.odessa.ua/quantum/qnet.htm [Main office in Odessa] http://www.patriot.net/users/eslone/qnet [QuantumNet U.S. Office] http://www.ccl.net/cca/info/societies/qnet/qnet.html [CompuChem List] ======================================================================= Richard P. Feynman' Foundation Friends of Tuva' FSU Office: www.patriot.net/users/eslone/tuva.htm ======================================================================= From ccchuang@gate.sinica.edu.tw Fri May 16 21:42:49 1997 Received: from gate.sinica.edu.tw for ccchuang@gate.sinica.edu.tw by www.ccl.net (8.8.3/950822.1) id UAA17382; Fri, 16 May 1997 20:58:43 -0400 (EDT) Received: by gate.sinica.edu.tw (SMI-8.6/SMI-SVR4) id IAA28505; Sat, 17 May 1997 08:58:25 +0800 Date: Sat, 17 May 1997 08:58:24 +0800 (CST) From: Chyh-chong Chuang To: Ramon Garduno cc: CCL POST MSG Subject: Re: CCL:Help in locating ICM In-Reply-To: <199705162118.RAA16038@www.ccl.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dr. Ramon Garduno: please check http://www.cnj.digex.net/~molsoft/ Regards ccchuang On Fri, 16 May 1997, Ramon Garduno wrote: > Does any one outthere knows where I can obtain a copy of the software > named ICM?. Some months ago it was distributed by BIOSOFT, but it seems > that this company has changed name or owners and I can not find it any > more under that name. ICM appears to be written by Dr. Abagyan at New > York University around 1994. > > Any help will be appreciated. Please direct all answers to me, and I will > post them in case there is enough interest. > > Much obliged. > -- > > ____________________________________________________________________________ > Dr. Ramon Garduno-Juarez > Research Professor in Biophysics > INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx > UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx > Laboratorio de Cuernavaca | VOICE: (5)6227749 ; (73)291749 > Apdo. Postal 48-3 | (73)111611 & 175388 > 62251 Cuernavaca, Morelos | FAX: (5)6227775 > MEXICO | (73)173077 > ___________________________________ EOF _____________________________________ ============================================ Chyh-Chong Chuang Institude of Biological Chemistry, Academia Sinica,Taipei, Taiwan -------------------------------------------- Phone: 886-2-7858981 ext 7091 Fax: 886-2-7883473 E-Mail: ccchuang@gate.sinica.edu.tw ============================================ From ctncom!isctn.edu.cu!lrene@ceniai.inf.cu Fri May 16 23:42:49 1997 Received: from ceniai.net.cu for ctncom!isctn.edu.cu!lrene@ceniai.inf.cu by www.ccl.net (8.8.3/950822.1) id XAA18009; Fri, 16 May 1997 23:39:22 -0400 (EDT) Received: from ceniai.inf.cu by ceniai.net.cu with smtp (Smail3.1.29.1 #1) id m0wSQpr-0000VlC; Fri, 16 May 97 13:30 EDT Received: from ctncom.UUCP by ceniai.inf.cu with UUCP (Smail3.1.29.1) id m0wSN2x-00027vC; Fri, 16 May 97 13:27 Received: from isctn.edu.cu by ctncom with smtp (Smail3.1.29.1 #21) id m0wSM18-000TFuC; Fri, 16 May 97 12:21 Received: from ISCTN/SpoolDir by isctn.edu.cu (Mercury 1.13); Fri, 16 May 97 12:20:52 Received: from SpoolDir by ISCTN (Mercury 1.13); Fri, 16 May 97 12:20:32 From: To: chemistry@www.ccl.net Date: Fri, 16 May 1997 12:20:14 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: (Fwd) Inscription Priority: normal X-mailer: Pegasus Mail for Windows (v2.31) Message-ID: <634B1602A7@isctn.edu.cu> Forwarded message: From: ISCTN/PMELO To: lrene Date: Fri, 16 May 1997 12:16:37 +0000 Subject: Inscription Dear Doctor, I'm very intersted for receiving all information concerning quantum chemistry and molecular modelisation. My e-mail adress is: pmelo@isctn.edu.cu I thank you very much by advance. Sicerely yours, Pavel Melo Cala From ctncom!isctn.edu.cu!lrene@ceniai.inf.cu Fri May 16 23:53:39 1997 Received: from ceniai.net.cu for ctncom!isctn.edu.cu!lrene@ceniai.inf.cu by www.ccl.net (8.8.3/950822.1) id XAA18013; Fri, 16 May 1997 23:39:35 -0400 (EDT) Received: from ceniai.inf.cu by ceniai.net.cu with smtp (Smail3.1.29.1 #1) id m0wSQpv-0000XFC; Fri, 16 May 97 13:30 EDT Received: from ctncom.UUCP by ceniai.inf.cu with UUCP (Smail3.1.29.1) id m0wSN2y-0002BLC; Fri, 16 May 97 13:27 Received: from isctn.edu.cu by ctncom with smtp (Smail3.1.29.1 #21) id m0wSM6s-000TFuC; Fri, 16 May 97 12:27 Received: from ISCTN/SpoolDir by isctn.edu.cu (Mercury 1.13); Fri, 16 May 97 12:26:48 Received: from SpoolDir by ISCTN (Mercury 1.13); Fri, 16 May 97 12:26:28 From: To: chemistry@www.ccl.net Date: Fri, 16 May 1997 12:26:23 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Ca parametrization Priority: normal X-mailer: Pegasus Mail for Windows (v2.31) Message-ID: <63646630EA@isctn.edu.cu> Dear colleagues: I'm working with semiempirical AM1 hamiltonian and I need the parametrization for Ca and Fe so, I wonder if anyone can give me some literature reference, the basis as such or some personal experience on it. Thanks in advanced... please sent your answer to : pmelo@isctn.edu.cu lrene@isctn.edu.cu