From chemistry-request@server.ccl.net Thu Jan 24 01:46:33 2002 Received: from zimail2.unizh.ch ([130.60.128.12]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0O6kWc19767 for ; Thu, 24 Jan 2002 01:46:32 -0500 Received: from zisp0204.unizh.ch (zisp0204.unizh.ch [130.60.7.160]) by zimail2.unizh.ch (8.12.1/8.12.1/smMTA-12) with ESMTP id g0O6kC8J006352; Thu, 24 Jan 2002 07:46:12 +0100 (MET) Received: (from toukie@localhost) by zisp0204.unizh.ch (AIX4.3/8.9.3/8.8.8) id HAA26578; Thu, 24 Jan 2002 07:46:12 +0100 From: "Dr. S. Shapiro" Message-Id: <200201240646.HAA26578@zisp0204.unizh.ch> Subject: Old references question To: chemistry@ccl.net Date: Thu, 24 Jan 2002 07:46:11 +0100 (MET) Cc: toukie@zui.unizh.ch X-Mailer: ELM [version 2.4 PL25 PGP2] Content-Type: text Dear Colleagues, I have been given to understand that in the early part of the 20th century Albert Einstein and Marian von Smoluchowsky indpendently derived an equation relating the mean square displacement of a rigid spherical particle undergoing Brownian motion (x^2) to temperature (T), time (t), shear viscosity (eta), and the hydrodynamic radius of the particle (r), as follows: x^2 = (k)(T)(t)/(3)(pi)(eta)(r) where k is Boltzmann's constant. I am seeking the _complete original_ references of Einstein and von Smoluchowski containing their independent derivations of this equation. I am also seeking the _complete original_ reference to the derivation of the Stokes-Einstein equation D = (k)(T)/(6)(pi)(eta)(r), where D is the dffusion coefficient. If anyone can help me with the citations I am seeking, I should be very grateful to hear from you. Thanks in advance to all responders, S. Shapiro toukie@zui.unizh.ch From chemistry-request@server.ccl.net Thu Jan 24 04:27:01 2002 Received: from ingfi1.ing.unifi.it ([150.217.10.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0O9R0c24731 for ; Thu, 24 Jan 2002 04:27:00 -0500 Received: from dsi.unifi.it (addis@glycine.dsi.unifi.it [150.217.15.192]) by ingfi1.ing.unifi.it (8.11.6/8.11.6) with ESMTP id g0O9PHC24330; Thu, 24 Jan 2002 10:25:18 +0100 Message-ID: <3C4FD4A5.4020705@dsi.unifi.it> Date: Thu, 24 Jan 2002 10:32:21 +0100 From: Addis User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:0.9.5) Gecko/20011023 X-Accept-Language: en MIME-Version: 1.0 To: "Dr. S. Shapiro" CC: chemistry@ccl.net Subject: Re: CCL:Old references question References: <200201240646.HAA26578@zisp0204.unizh.ch> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dr. S. Shapiro wrote: > Dear Colleagues, > > I have been given to understand that in the early part of the 20th century Albert > Einstein and Marian von Smoluchowsky indpendently derived an equation relating > the mean square displacement of a rigid spherical particle undergoing Brownian > motion (x^2) to temperature (T), time (t), shear viscosity (eta), and the > hydrodynamic radius of the particle (r), as follows: > > x^2 = (k)(T)(t)/(3)(pi)(eta)(r) > > where k is Boltzmann's constant. > > I am seeking the _complete original_ references of Einstein and von Smoluchowski > containing their independent derivations of this equation. > > I am also seeking the _complete original_ reference to the derivation of the > Stokes-Einstein equation > > D = (k)(T)/(6)(pi)(eta)(r), > > where D is the dffusion coefficient. > > > If anyone can help me with the citations I am seeking, I should be very grateful > to hear from you. > > Thanks in advance to all responders, > > S. Shapiro toukie@zui.unizh.ch > > -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net > -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net > -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive > search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: > http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > > I think the Einstein reference for the first topic is one of the following: Ann. d. Phys. 17 (1905), p.549 Ann. d. Phys. 19 (1906), p.371 and the Smoluchowski's one: Ann. d. Phys. 21 (1906), p.756 Bernardetta Addis From chemistry-request@server.ccl.net Wed Jan 23 23:38:57 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0O4cvc15056 for ; Wed, 23 Jan 2002 23:38:57 -0500 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id XAA14434; Wed, 23 Jan 2002 23:38:56 -0500 (EST) Date: Wed, 23 Jan 2002 23:38:55 -0500 (EST) From: Jan Labanowski To: chemistry@ccl.net, mel@asdn.net cc: Jan Labanowski Subject: 02.06.17 Conference: Complex Systems: Control and Modeling Problems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Philip_de_Leon@ita.doc.gov wrote: Fourth Conference Complex Systems: Control and Modeling Problems June 17 - 24, 2002 Samara, Russia Informational letter and invitation THE ORGANIZERS AND SPONSORS OF THE CONFERENCE * International Association for Mathematics and Computers in Simulation (IMACS) * The Russian National Committee of IFAC * The Russian Academy of Sciences (RAS) * The Samara Scientific Center, RAS * The Institute for the Control of Complex Systems, RAS * Administration of Samara Region * The State Academy of Telecommunication and Informatics of Volga Region * AO AutoVAZ * Corporation MagentA * Company NAUCOMP THE BASE ORGANIZATION The Institute for the Control of Complex Systems, RAS CORRESPONDENCE ADDRESS CSCMP-2002 The Institute for the Control of Complex Systems, RAS Sadovaya Str., 61, 443020, Samara, Russia Tel.: 7 + (8462) 32-39-27. Fax: 7+ (8462) 33-27-70. E-mail: iccs@iccs.ru CONFERENCE SECTIONS * System Analysis and Control Theory * Complex Systems: Information Interaction Models * Control and Simulation in Open Systems * New Information Technologies * Regional Management * Emergency Control * Control and Measurement in Complex Technical Systems THE CONFERENCE LANGUAGES The Conference working languages are English and Russian. The Conference will be held aboard the ship en route Samara - Gorodets - Kostroma -Yaroslavl Nizhniy Novgorod - Samara on the Volga River. INTERNATIONAL PROGRAM COMMITTEE V.P. Myasnikov (Chairman) V.A. Vittikh (Vice-Chairman) L.G. Mazharov (Scientific Secretary) G.P. Anshakov P. Borne, D. Brandt E.A. Fedosov M. Hasebe V.V. Kadannikov, N.A. Kuznetsov L. Leifer, A.S. Narin'yani, I.V. Prangishvili G. Rzhevski, N.A. Semikhatov, V.P. Shorin, E.D. Terajev, K.A. Titov, E. Tyugu, S.N. Vassilyev, S.T. Vas'kov, R. Vichnevetski, A.G. Zibarev PROCEEDINGS OF CONFERENCE The submitted papers will be published. They will be available for participation at the time of registration. The Programming and Organizing Committees assume that the authors will participate in success of the Conference. The authors should: a) prepare the text of conference paper in camera-ready form according to guidelines which are stated in the attached "Guidelines to preparation of manuscript..."; b) send to the Conference address the following: two copies of the paper printed text; the copy of the text in the MS Word; registration form. The deadline for paper is March 1, 2002. The authors of accepted papers, which are included into the Conference Program and Proceedings, are to receive a special information letter before April 1, 2002. INFORMATION FOR PARTICIPANTS Time for speech: plenary report 30 min, sectional report 15 min. The following equipment will be available for the speaker: multi-media projector; overhead and screen. REGISTRATION FORM You should give the following information in the registration form which should be sent together with the draft of your paper: the title of your report; the relevant section of the conference; information about yourself and all of the report co-authors: full name; title and scientific degrees; post; organization; contact address; telephone, fax and e-mail. REGISTRATION FEE The registration fee is 900 USD which includes: 1. Conference participation fee - 200 USD and 2. All inclusive full board - 700 USD, which includes: - 7 days in a single room on the board and daily breakfast, lunch and dinner at a restaurant; - Excursions around Gorodets, Kostroma, Yaroslavl and Nizhniy Novgorod; - Conference banquet; - Entertainment. The registration fee 900 USD is to be transferred to the corresponding account of Travel Agency Sputnik - Hermes (Russian Federation) that gives the ship to the Conference. Detailed information on the registration fee payment will be provided by the Organizing Committee later. The Registration fee is to be paid before April 19, 2002. Accompanying persons. The registration fee for accompanying persons is 700 USD, which includes: 7 days in a single room on the board and daily breakfast, lunch and dinner at a restaurant; excursions around Gorodets, Kostroma, Yaroslavl and Nizhniy Novgorod; conference banquet; entertainment events. Additional information about program, accommodation, etc. will be send to the participants during preparation of the conference. GUIDELINES TO PREPARATION OF MANUSCRIPT FOR INTERNATIONAL CONFERENCE CONTROL AND MODELING IN COMPLEX SYSTEMS (the report title; the paragraph and text style: capital letters, bold, centered, the spacing before 54 pt) L.G. Mazharov (Author(s)) Institute for the Control of Complex Systems, RAS (Organization) Sadovaya Str., 61, 443020, Samara, Russia (Full postal address) E-mail mazharov@iccs.ru Tel. (8462) 32-39-27. Fax (8462) 33-27-70 (Aligned to center) Keywords (bold): guidelines, report, conference (maximum 10 words which are separated by commas; lowercase letters, justified). Abstract (bold, indentation from left 0,75 cm) The article contains rules of submission of the manuscripts on conference (10 pt, indentation from left and right 0,75 cm, justified). 1. Introduction (heading; bold, indentation from left 0,75 cm, aligned left) The papers will be published to the opening of the Conference as the Conference Proceedings. The edition will be based on the reproduction of papers, which are sent by authors. The quality of paper and its proofing is responsibility of authors. The limit of paper is SIX pages including all pictures and tables. Plenary reports can be up to the TWELVE pages. All the pages should be entirely occupied by contents. The dispatch of the manuscript to the Organizing Committee in proper time and the payment of Conference fee are the conditions for publishing of the paper in the Conference Proceedings. Submitting of manuscripts: not later March 1, 2002. The authors of accepted papers, which are included into the Conference Program and Proceedings, are to receive a special information letter before April 1, 2002. The manuscript should be send in two printed copies of the text and as a MS Word file on PC-formatted 3 1/2 inches diskette. It is recommended to post the manuscript between the sheets of cardboard. Those manuscripts, which do not meet the requirements of the Guidelines, WILL NOT BE PUBLISHED. The explanations of how to prepare text components are given in italic. 2. Guidelines for preparing of manuscript 2.1. General information (subheading; bold, indentation from left 0,75 cm, aligned left) Page Settings: paper size is A4 (210 x 297 mm); paper margins are: top - 25 mm, bottom - 25 mm, left - 25 mm, right 20 mm. The used font should be Times New Roman, font size 12 pt (for abstract 10 pt, for indexes not lesser than 8 pt). Line spacing: single. There must be no headers or footers. The title should be given in upper case letters in bold, indentation from top 54 pt, centered. The word hyphenation is not allowed. The full name(s) of author(s), the organization and addresses are centered. They should be preceded by an empty string, which follows the paper title. The headings and sub-headings are bolded. They are on a single string, aligned left, indentation from left 0.75 cm and are separated by an empty string. The paragraphs of the text are justified, indentation from left 0.75 cm. You MUST NOT PRINT PAGE NUMBERS! The page numbers will be printed later during preparation of the Conference Proceedings. 2.2. Pictures, tables and formulae A picture, which occupies more than half of page width, should be centered. Otherwise the picture should be aligned left and the space on the right is filled by text. Two small pictures can be presented together. The pictures, and also photographs and graphs are numerated. They should have captions in the form: Fig. X (or Tab. Y), where X (or Y) is corresponding number of picture (or table). Captions are justified. The formulae, which are presented in single string, should be indented from left 0,75 cm. If needed, the formula number is given in brackets; it should be aligned right. 2.3. Reference The footnotes in the text should be numbered in Arabic numeral in square brackets ([1], [2]) in order of appearance. The references are listed in the end of document. Its title is References in bold; no chapter number is needed. The examples of references for journals and books are given below. 3. Requirements for the printed copy of manuscript The text should meet the requirements of the above chapter 2. The text should be printed on one side of white paper (A4 210 x 297 mm). If it is possible the manuscript should be printed on a laser printer. 4. Requirements for copy of the text on PC-formatted diskette The text should meet the requirements of the above chapter 2. The file with the text should be presented on PC-formatted 3 1/2 inches diskette. Besides, the option with sending this file via electronic mail: iccs@iccs.ru is also available. The text should be composed in the MS Word. All the pictures should be of MS Draw or Corel Draw format and should be embedded into the document. You can also supplement the pictures as single files. References [1] Vittikh, V.A. Engineering theories as a basis for integrating deep engineering knowledge // Artificial Intelligence in Engineering, v.11, n.1, 1997, p.p. 25-30. [2] Nilsson, N.J. Principles of artificial intelligence, Palo Alto, CA: Tioga Publ. 1980. Biography If the text of the paper does not occupied the last page entirely then you can provide a short biography of author(s) (maximum 300 words). ****************Sent by**************** Philip H. de Leon, International Trade Specialist the Upper Volga Judith Robinson, International Trade Specialist the Lower Volga Business Information Service for the Newly Independent States (BISNIS) USA Trade Center U.S. Department of Commerce Washington, DC 20230 Tel: (202) 482-4655, Fax: (202) 482-2293 BISNIS Homepage: http://www.bisnis.doc.gov ************************************* Additional information on Russia and the NIS is available via BISNIS Online, at www.bisnis.doc.gov. If you do not wish to receive market reports on Russia send a message to Philip_de_Leon@ita.doc.gov ************************************* From chemistry-request@server.ccl.net Thu Jan 24 01:43:58 2002 Received: from statchem.snu.ac.kr ([147.46.41.143]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0O6hvc19674 for ; Thu, 24 Jan 2002 01:43:57 -0500 Received: from mack ([147.46.41.198]) by statchem.snu.ac.kr (8.9.3/8.9.3) with SMTP id PAA05769 for ; Thu, 24 Jan 2002 15:50:14 -0900 (ROT) Message-ID: <001301c1a4a1$c564ebe0$c6292e93@snu.ac.kr> From: "JinhyukLee" To: "ccl ccl" Subject: Is there anyone who knows CAMPHOR parameters related to the CHARMM force field? Date: Thu, 24 Jan 2002 15:38:39 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="ks_c_5601-1987" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id g0O6hwc19675 Dear all, The default CHARMM force fields (22, 27version) havenot the CAMPHOR topology and parameter set. The CAMPHOR exists in the cytrochromeP450 enzyme structures. Is there anyone who knows CAMPHOR parameter in the CHARMM force field and other force field parameters? Thx in advance for helps Sincerely -- JinhyukLee From chemistry-request@server.ccl.net Thu Jan 24 04:22:53 2002 Received: from aleph.net.uniovi.es ([156.35.11.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0O9Mqc24624 for ; Thu, 24 Jan 2002 04:22:53 -0500 Received: from CONVERSION-DAEMON.aleph.net.uniovi.es by aleph.net.uniovi.es (PMDF V6.1 #39514) id <01KDG2DLUOTS00HO57@aleph.net.uniovi.es> for chemistry@ccl.net; Thu, 24 Jan 2002 10:22:47 +0100 (MET) Received: from correo.uniovi.es (sci.cpd.uniovi.es [156.35.10.6]) by aleph.net.uniovi.es (PMDF V6.1 #39514) with ESMTP id <01KDG2DK2PZC00HX9C@aleph.net.uniovi.es> for chemistry@ccl.net; Thu, 24 Jan 2002 10:22:45 +0100 (MET) Received: from correo.uniovi.es (pcc134.quimica.uniovi.es [156.35.54.35]) by correo.uniovi.es (8.9.3/8.9.2) with ESMTP id KAA12246 for ; Thu, 24 Jan 2002 10:22:44 +0100 (MET) Date: Thu, 24 Jan 2002 10:39:14 +0100 From: =?iso-8859-1?Q?Hayd=E9e=20Vald=E9s=20Gonz=E1lez?= Subject: BSSE calculations with GAMESS To: chemistry@ccl.net Message-id: <3C4FD641.1B07C818@correo.uniovi.es> MIME-version: 1.0 X-Mailer: Mozilla 4.5 [en] (Win95; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: en Dear CCL members, I would like to run some basis set calculations with GAMESS in a SGI machine. I have compiled the program but when I am trying to run my jobs, they crash. The amazing thing is that the same version of GAMESS compiled in a IBM machine works perfectly. The error message is: INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. ERROR!!! NORMALIZATION FACTOR= 0.00000000E+00 FOR ATOM Z= 0 SHELL NO. 1 ITYP= 1 (ITYP OF 1,2,3,4 MEANS AN S,P,D,F SHELL) CHECK BUILT IN HUZINAGA EXPONENTS AND CONT. COEFS 4.5018000000 0.6814440000 0.1513980000 0.0704520000 0.4078260000 0.6477520000 EXECUTION OF GAMESS TERMINATED ABNORMALLY I have noticed that this only happens when I set 0.0 the charge for some atoms and I choose GUESS=HUCKEL, while if I choose GUESS=HCORE the program runs perfectly. The point is that I need to set GUESS=HUCKEL otherwise the SCF does not converge. Thanks in advance, H. Valdes e-mail: hvg@correo.uniovi.es From chemistry-request@server.ccl.net Thu Jan 24 06:01:23 2002 Received: from epimetheus.hosting4u.net ([209.15.2.70]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0OB1Nc28150 for ; Thu, 24 Jan 2002 06:01:23 -0500 Received: (qmail 28565 invoked from network); 24 Jan 2002 11:01:22 -0000 Received: from zeus.hosting4u.net (HELO proinformatix.com) (209.15.2.56) by mail-gate.hosting4u.net with SMTP; 24 Jan 2002 11:01:22 -0000 Received: from yersina ([130.67.56.6]) by proinformatix.com ; Thu, 24 Jan 2002 05:01:20 -0600 Reply-To: From: "Sergio Manzetti" To: "Chemistry Discussion G" Subject: Reference Date: Thu, 24 Jan 2002 00:01:47 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Importance: Normal X-Rcpt-To: Dear colleagues, I am looking for some details about this half-reference listed in Fersht "Enzyme structure and mechanism". Mildvan AS. (1970). The Enzymes. 2:246. Does anyone know which publisher printed this book? Best wishes Sergio From chemistry-request@server.ccl.net Thu Jan 24 10:11:01 2002 Received: from rwcrmhc51.attbi.com ([204.127.198.38]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0OFB1c02469 for ; Thu, 24 Jan 2002 10:11:01 -0500 Received: from C1353359A ([12.228.114.158]) by rwcrmhc51.attbi.com (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020124151056.MKTQ26243.rwcrmhc51.attbi.com@C1353359A> for ; Thu, 24 Jan 2002 15:10:56 +0000 Reply-To: From: "Mark Thompson" To: Subject: Largest Linux Cluster? Date: Thu, 24 Jan 2002 07:12:18 -0800 Message-ID: <000001c1a4e9$8386a860$0300a8c0@attbi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 Can anyone tell me what is currently the largest linux-based workstation cluster that has been successfully deployed and is being used for computational chemistry studies? (largest = number of nodes regardless of the speed of each node). Mark ================================= Mark Thompson Planaria Software Seattle, WA. http://www.planaria-software.com Download ArgusLab at http://www.arguslab.com ================================= From chemistry-request@server.ccl.net Thu Jan 24 11:25:24 2002 Received: from smtp.completel.fr ([213.244.0.12]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0OGPNc04455 for ; Thu, 24 Jan 2002 11:25:23 -0500 Received: from nucleus (unknown [213.30.169.146]) by smtp.completel.fr (Postfix) with ESMTP id C76F2179DC1 for ; Thu, 24 Jan 2002 17:25:17 +0100 (CET) Subject: Nuclear Receptor Ligand DATABASE From: Pierre-Olivier Masson To: CHEMISTRY@ccl.net Content-Type: text/plain; charset=ISO-8859-15 X-Mailer: Evolution/1.0.1 Date: 24 Jan 2002 17:22:09 +0100 Message-Id: <1011889330.1230.4.camel@nucleus> Mime-Version: 1.0 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g0OGPOc04456 Dear CCL members, I would like to know if a DATABASE of Nuclear Receptor Super family ligands exists. Information could be Ligand structure and cibling such as Thyroid receptor, Vitamin D, PPAR etc ... Thanks in advance, -- Pierre-Olivier =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Pierre-Olivier Masson, Pharm D. GENFIT / IT.omics Chem & Bioinformatics Parc Eurasanté - Lille Métropole 885, avenue Eugène Avinée F-59120 Loos Tel: +33 (0)3 20 16 40 52 Fax: +33 (0)3 20 16 40 01 E-mail: po.masson@it-omics.com From chemistry-request@server.ccl.net Thu Jan 24 11:25:22 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0OGPMc04450 for ; Thu, 24 Jan 2002 11:25:22 -0500 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id LAA00017; Thu, 24 Jan 2002 11:25:22 -0500 (EST) Date: Thu, 24 Jan 2002 11:25:21 -0500 (EST) From: Jan Labanowski To: chemistry@ccl.net cc: Jan Labanowski Subject: RFP: Possible Approaches for Coformulating Enzymes and Bleaches in Aqueous Liquid Detergent Compositions (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Thu, 24 Jan 2002 11:04:09 -0500 From: NineSigma Managed Exchange To: team1@ccl.net Subject: Possible Approaches for Coformulating Enzymes and Bleaches in Aqueous Liquid Detergent Compositions NineSigma, representing Procter & Gamble's Fabric and Home Care business is seeking proposals for study of effective delivery of dual bleach + enzyme systems in an aqueous liquid detergent matrix. http://www.ninesigma.com/ManagedExchange/rfp/10040-01-2.html contains the Request for Proposals. You are being contacted because of your organization's potential interest in responding to this opportunity. Please forward this information to appropriate staff in your organization that might best respond to this opportunity for funding and collaboration with Procter & Gamble. NineSigma, Inc. has established a web-based marketplace connecting Science and Technology buyers and suppliers. http://www.ninesigma.com/ contains additional information about NineSigma, Inc. If you would like to be removed from future mailings from NineSigma please reply to this e-mail and add the word "unsubscribe" in the subject line. Thank you very much. From chemistry-request@server.ccl.net Thu Jan 24 11:49:16 2002 Received: from BRASS.metals.hope.edu ([198.110.98.36]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0OGnGc05205 for ; Thu, 24 Jan 2002 11:49:16 -0500 Received: from hope.edu ([198.110.98.17]) by BRASS.metals.hope.edu (NAVGW 2.5.1.13) with SMTP id M2002012411491423356 ; Thu, 24 Jan 2002 11:49:14 -0500 Received: from [132.249.68.162] (polik@hope.edu) by hope.edu; Thu, 24 Jan 2002 11:46:09 -0500 X-WM-Posted-At: hope.edu; Thu, 24 Jan 02 11:46:09 -0500 Message-Id: <5.1.0.14.2.20020124081138.04e9d750@webmail.hope.edu> X-Sender: polik@webmail.hope.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Thu, 24 Jan 2002 08:42:52 -0800 To: chemistry@ccl.net From: "William F. Polik" Subject: Re: CCL:g98: installation linux In-Reply-To: <000801c1a402$3c599c00$01000001@puter> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed At 03:36 AM 1/23/02, Donald Keidel wrote: >Does anyone know of a good set of notes on the web or personal that >describes how to install gaussian 98 on a linux machine (i am running >redHat 7.2). Thank you in advance for the help. We have published some notes on the web on how to compile Gaussian 98 on Linux 7.2. The relevant documents are: * Portland Group F77 compiler installation instructions for Linux http://www.webmo.net/support/pgf77.html * Gaussian 98 installation instructions for Linux http://www.webmo.net/support/g98_linux.html Some additional comments follow: If you have Gaussian 98 (or Gaussian 94, for that matter) binaries that were compiled on RH Linux 6.2, they will run on a RH Linux 7.2 system if they are simply copied over to the newer system. From my experience, earlier revisions of Gaussian 98, i.e., pre-Rev.7, compiles "out-of-the-box" only on RH Linux 6.2, but not on RH Linux 7.2. According to the gaussian web site (http://www.gaussian.com/g98_req.htm), newer revisions of Gaussian 98, i.e., Rev. 11 and later, supposedly compile out-of-the-box on RH Linux 7.2 and presumably also on 6.2. However, we have verified that one can compile earlier revisions of Gaussian 98 on Linux 7.2 simply by updating two files (mdutil.c and i386.make), as described in the above documents. Be aware that in order to compile Gaussian 98 on Linux, you must first purchase and install the Portland Group F77 compiler (http://www.pgroup.com/). Also, it is recommended that you obtain the free optimized BLAS library (lsblaspii1.2f_03.00.a) and blas-f2c library (blas-f2c_rh6.a or blas-f2c_rh7.a), as described in the above documents. Once you meet the above requirements, you can compile Gaussian 98 by following the step-by-step instructions in the above documents. I have heard that some people have had success compiling Gaussian 98 using compilers other than the Portland Group compiler; however, I have not been able to replicate their success. I would be interested in hearing from people who have had success using other compilers, e.g., g77 or Intel, to compile Gaussian 98 on a Linux system. Will Polik polik@hope.edu From chemistry-request@server.ccl.net Thu Jan 24 12:26:19 2002 Received: from jaguar.it.wsu.edu (root@[134.121.0.73]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0OHQIc06232 for ; Thu, 24 Jan 2002 12:26:18 -0500 Received: from enigma (ucis.chem.wsu.edu [134.121.41.180]) by jaguar.it.wsu.edu (8.12.1/8.12.1) with ESMTP id g0OHQACR025235; Thu, 24 Jan 2002 09:26:10 -0800 (PST) From: "Phillip Matz" To: "'William F. Polik'" , Subject: RE: g98: installation linux Date: Thu, 24 Jan 2002 09:26:12 -0800 Message-ID: <000001c1a4fc$381700b0$1200a8c0@chem.wsu.edu> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.3416 In-Reply-To: <5.1.0.14.2.20020124081138.04e9d750@webmail.hope.edu> Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Virus-Scanned: by amavisd-milter (http://amavis.org/) >Be aware that in order to compile Gaussian 98 on Linux, you must first >purchase and install the Portland Group F77 compiler >(http://www.pgroup.com/). Also, it is recommended that you obtain the free >optimized BLAS library (lsblaspii1.2f_03.00.a) and blas-f2c library >(blas-f2c_rh6.a or blas-f2c_rh7.a), as described in the above documents. I would add that you may wish to take advantage of ATLAS generated BLAS files specifically for your hardware rather than using the pregenerated BLAS files (which have been optimized for Intel cpus only): http://math-atlas.sourceforge.net/ You can use the same PG compiler to compile ATLAS BLAS that you use for compiling your G98 source code. Regards, Phil Matz -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request@ccl.net] On Behalf Of William F. Polik Sent: Thursday, January 24, 2002 8:43 AM To: chemistry@ccl.net Subject: CCL:g98: installation linux At 03:36 AM 1/23/02, Donald Keidel wrote: >Does anyone know of a good set of notes on the web or personal that >describes how to install gaussian 98 on a linux machine (i am running >redHat 7.2). Thank you in advance for the help. We have published some notes on the web on how to compile Gaussian 98 on Linux 7.2. The relevant documents are: * Portland Group F77 compiler installation instructions for Linux http://www.webmo.net/support/pgf77.html * Gaussian 98 installation instructions for Linux http://www.webmo.net/support/g98_linux.html Some additional comments follow: If you have Gaussian 98 (or Gaussian 94, for that matter) binaries that were compiled on RH Linux 6.2, they will run on a RH Linux 7.2 system if they are simply copied over to the newer system. From my experience, earlier revisions of Gaussian 98, i.e., pre-Rev.7, compiles "out-of-the-box" only on RH Linux 6.2, but not on RH Linux 7.2. According to the gaussian web site (http://www.gaussian.com/g98_req.htm), newer revisions of Gaussian 98, i.e., Rev. 11 and later, supposedly compile out-of-the-box on RH Linux 7.2 and presumably also on 6.2. However, we have verified that one can compile earlier revisions of Gaussian 98 on Linux 7.2 simply by updating two files (mdutil.c and i386.make), as described in the above documents. Be aware that in order to compile Gaussian 98 on Linux, you must first purchase and install the Portland Group F77 compiler (http://www.pgroup.com/). Also, it is recommended that you obtain the free optimized BLAS library (lsblaspii1.2f_03.00.a) and blas-f2c library (blas-f2c_rh6.a or blas-f2c_rh7.a), as described in the above documents. Once you meet the above requirements, you can compile Gaussian 98 by following the step-by-step instructions in the above documents. I have heard that some people have had success compiling Gaussian 98 using compilers other than the Portland Group compiler; however, I have not been able to replicate their success. I would be interested in hearing from people who have had success using other compilers, e.g., g77 or Intel, to compile Gaussian 98 on a Linux system. Will Polik polik@hope.edu -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu Jan 24 13:25:03 2002 Received: from relay.uni-heidelberg.de ([129.206.100.212]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0OIP3c07822 for ; Thu, 24 Jan 2002 13:25:03 -0500 Received: from fubini.pci.uni-heidelberg.de (fubini.pci.uni-heidelberg.de [129.206.21.240]) by relay.uni-heidelberg.de (8.12.1/8.12.1) with ESMTP id g0OIOwn7010447 for ; Thu, 24 Jan 2002 19:24:58 +0100 (MET) Received: from there (euklid.pci.uni-heidelberg.de [129.206.21.104]) by fubini.pci.uni-heidelberg.de (8.11.0/8.11.0/SuSE Linux 8.11.0-0.4) with SMTP id g0OIOw914780 for ; Thu, 24 Jan 2002 19:24:58 +0100 Message-Id: <200201241824.g0OIOw914780@fubini.pci.uni-heidelberg.de> X-Authentication-Warning: fubini.pci.uni-heidelberg.de: Host euklid.pci.uni-heidelberg.de [129.206.21.104] claimed to be there Content-Type: text/plain; charset="iso-8859-1" From: Bernd Schubert To: Subject: Re: CCL:g98: installation linux Date: Thu, 24 Jan 2002 19:24:56 +0100 X-Mailer: KMail [version 1.3.2] References: <000001c1a4fc$381700b0$1200a8c0@chem.wsu.edu> In-Reply-To: <000001c1a4fc$381700b0$1200a8c0@chem.wsu.edu> MIME-Version: 1.0 Content-Transfer-Encoding: 8bit On Thursday 24 January 2002 18:26, Phillip Matz wrote: > >Be aware that in order to compile Gaussian 98 on Linux, you must first > >purchase and install the Portland Group F77 compiler > >(http://www.pgroup.com/). Also, it is recommended that you obtain the > > free > > >optimized BLAS library (lsblaspii1.2f_03.00.a) and blas-f2c library > >(blas-f2c_rh6.a or blas-f2c_rh7.a), as described in the above > > documents. > > I would add that you may wish to take advantage of ATLAS generated BLAS > files specifically for your hardware rather than using the pregenerated > BLAS files (which have been optimized for Intel cpus only): > > http://math-atlas.sourceforge.net/ > > You can use the same PG compiler to compile ATLAS BLAS that you use for > compiling your G98 source code. > > Regards, > > Phil Matz > But as far as I know the readme of ATLAS sugguest not to compile it with PGCC since it is supposed to give poorer results than with gcc (at least this was suggested about 7 month ago). Furthermore you need not to have PGCC when you have pgf77. Bernd From chemistry-request@server.ccl.net Thu Jan 24 14:25:28 2002 Received: from jaguar.it.wsu.edu (root@[134.121.0.73]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0OJPRc09449 for ; Thu, 24 Jan 2002 14:25:27 -0500 Received: from enigma (ucis.chem.wsu.edu [134.121.41.180]) by jaguar.it.wsu.edu (8.12.1/8.12.1) with ESMTP id g0OJPQCR005062; Thu, 24 Jan 2002 11:25:26 -0800 (PST) From: "Phillip Matz" To: "'Bernd Schubert'" , Subject: RE: g98: installation linux Date: Thu, 24 Jan 2002 11:25:28 -0800 Message-ID: <000001c1a50c$e1a8a100$1200a8c0@chem.wsu.edu> MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.3416 In-Reply-To: <200201241824.g0OIOw914780@fubini.pci.uni-heidelberg.de> Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Virus-Scanned: by amavisd-milter (http://amavis.org/) >But as far as I know the readme of ATLAS sugguest not to compile it with PGCC >since it is supposed to give poorer results than with gcc (at least this was >suggested about 7 month ago). Furthermore you need not to have PGCC when you >have pgf77. >Bernd That is 100% correct. You also do not need PGCC to compile G98, only need pgf77. For ATLAS you compile with gcc and pgf77 (which is how g98 compiles as well), hence my statement that you can compile your ATLAS BLAS with the same PG compiler that you use to compile your G98 source code (namely pgf77). I should also mention that G98 A.11 ships with ATLAS on the CD (at least mine came that way) so I don't think it is considered "evil" anymore to use the ATLAS generated BLAS routines with your G98 code. I use the term "evil" tongue-in-cheek of course (not meant to offend anyone) and of course you should ask Gaussian, Inc. for their official stance on this subject. The "don't tell anyone how you edited your i386.make file" debate is still fresh in my memory and I'd rather not step on toes... Regards, Phil Matz -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request@ccl.net] On Behalf Of Bernd Schubert Sent: Thursday, January 24, 2002 10:25 AM To: chemistry@ccl.net Subject: CCL:g98: installation linux On Thursday 24 January 2002 18:26, Phillip Matz wrote: > >Be aware that in order to compile Gaussian 98 on Linux, you must > >first purchase and install the Portland Group F77 compiler > >(http://www.pgroup.com/). Also, it is recommended that you obtain > >the > > free > > >optimized BLAS library (lsblaspii1.2f_03.00.a) and blas-f2c library > >(blas-f2c_rh6.a or blas-f2c_rh7.a), as described in the above > > documents. > > I would add that you may wish to take advantage of ATLAS generated > BLAS files specifically for your hardware rather than using the > pregenerated BLAS files (which have been optimized for Intel cpus > only): > > http://math-atlas.sourceforge.net/ > > You can use the same PG compiler to compile ATLAS BLAS that you use > for compiling your G98 source code. > > Regards, > > Phil Matz > But as far as I know the readme of ATLAS sugguest not to compile it with PGCC since it is supposed to give poorer results than with gcc (at least this was suggested about 7 month ago). Furthermore you need not to have PGCC when you have pgf77. Bernd -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu Jan 24 13:12:41 2002 Received: from web13803.mail.yahoo.com ([216.136.175.13]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0OICec07558 for ; Thu, 24 Jan 2002 13:12:40 -0500 Message-ID: <20020124181240.80086.qmail@web13803.mail.yahoo.com> Received: from [130.108.137.142] by web13803.mail.yahoo.com via HTTP; Thu, 24 Jan 2002 10:12:40 PST Date: Thu, 24 Jan 2002 10:12:40 -0800 (PST) From: Chad Hollingsworth Subject: Re: G98 bond order To: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Greetings, I'd like to thank the many CCL folks who have responded to my question regarding bond orders from a natural population analysis in G98. Most everyone seemed to know that the keyword 'pop=nboread' in the route along with '$NBO BNDIDX $END' at the end of the input provides bond order information. Thanks again, ===== Chad A. Hollingsworth Research Assistant - Wright State University Department of Chemistry -------------------------------------------------------------------- Office: 466 Oleman Hall Lab: 219 Oelman Hall Hours for P-Chem Assitance: 8-9 am M thru F (or by appointment) -------------------------------------------------------------------- God listens to knee-mails!!! __________________________________________________ Do You Yahoo!? Great stuff seeking new owners in Yahoo! Auctions! http://auctions.yahoo.com From chemistry-request@server.ccl.net Thu Jan 24 16:29:14 2002 Received: from c001.snv.cp.net ([209.228.32.131]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0OLTEc12537 for ; Thu, 24 Jan 2002 16:29:14 -0500 Received: (cpmta 29357 invoked from network); 24 Jan 2002 13:29:04 -0800 Date: 24 Jan 2002 13:29:04 -0800 Message-ID: <20020124212904.29356.cpmta@c001.snv.cp.net> X-Sent: 24 Jan 2002 21:29:04 GMT Received: from [199.98.21.13] by mail.roberttopper.com with HTTP; 24 Jan 2002 13:29:04 PST Content-Type: text/plain Content-Disposition: inline Mime-Version: 1.0 To: CHEMISTRY@ccl.net From: topper@cooper.edu Cc: topper@cooper.edu X-Mailer: Web Mail 3.9.3.5 Subject: ECCC8 Abstract Submission: Extension of Deadline X-Sent-From: roberttopper@roberttopper.com ECCC8 Abstract Deadline Extension to Friday, February 1 Dear colleagues, Abstracts for ECCC8, the Eighth Electronic Computational Chemistry Conference (http://eccc8.cooper.edu), were due by January 18, 2002. However, we are also considering post-deadline submissions on a case-by-case basis. Please email me at topper@cooper.edu if you wish to still submit an abstract. All abstracts must be received by Friday, February 1. Other important dates for ECCC8 are: February 27, 2002 - Final online presentations due March 4, 2002 - Conference begins March 18, 2002 - Interactive Session begins March 24, 2002 - Interactive Session ends April 1, 2002 - ECCC8 ends April 30, 2002 - Contributions to proceedings due from authors Please note that presentations which are not completely ready by the beginning of the conference may be considered to be withdrawn. Complete details on how the conference will operate, abstract submission, and conference registration may be found at http://eccc8.cooper.edu . We invite all interested parties to contribute to ECCC8 and participate. Please share this announcement with your colleagues and post it wherever appropriate so that ECCC can continue to thrive and be a vital meeting for the international computational chemistry community. ECCC cannot, and will not, continue without your active participation. Please feel free to email me at topper@cooper.edu with your questions or comments. Robert Q. Topper Department of Chemistry School of Engineering The Cooper Union for the Advancement of Science and Art 51 Astor Place New York, NY 10003 From chemistry-request@server.ccl.net Thu Jan 24 19:26:39 2002 Received: from france.chem.duke.edu ([152.3.169.99]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0P0Qdc18582 for ; Thu, 24 Jan 2002 19:26:39 -0500 Received: from yang3.chem.duke.edu (yang5.chem.duke.edu [152.3.169.205]) by france.chem.duke.edu (8.9.3/8.9.3) with SMTP id TAA18675 for ; Thu, 24 Jan 2002 19:26:39 -0500 (EST) From: Hong Organization: Duke Unversity To: chemistry@ccl.net Subject: CCL:sequential program on Cray Date: Thu, 24 Jan 2002 19:11:10 -0500 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain MIME-Version: 1.0 Message-Id: <02012419264000.08110@yang3.chem.duke.edu> Content-Transfer-Encoding: 8bit Dear CCLers, I am moving my fortran 90 codes from PC linux to cray system. Since cray system is completely new to me, I have no idea about how much I can improve the speed of my codes. I have not implemented any parallelization or vectrorization in my codes. I wonder whether you have experiences about the performance of sequential programs in cray system compared to PC linux(AMD 1.3GH, dual processor). Your advice and suggestions will be very helpful to me. Thank you! Hong Jiang From chemistry-request@server.ccl.net Thu Jan 24 17:38:16 2002 Received: from hotmail.com ([64.4.9.94]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0OMcGc14187 for ; Thu, 24 Jan 2002 17:38:16 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Thu, 24 Jan 2002 14:38:11 -0800 Received: from 151.197.234.245 by lw9fd.law9.hotmail.msn.com with HTTP; Thu, 24 Jan 2002 22:38:11 GMT X-Originating-IP: [151.197.234.245] From: "James Ianni" To: chemistry@ccl.net Subject: Kintecus for LINUX Date: Thu, 24 Jan 2002 17:38:11 -0500 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 24 Jan 2002 22:38:11.0252 (UTC) FILETIME=[CD76FF40:01C1A527] KINTECUS V2.71 for LINUX ============================================================ Kintecus versions for Linux have been released. Kintecus_V271_LINUX_PII.tar.gz is for Pentium-Pro or higher systems. Kintecus_V271_LINUX_PentI.tar.gz works with the oldest Pentium computers or higher and Kintecus_V271_LINUX_PENTIV.tar.gz is specifically optimized only for the PentiumIV special instruction set. The Linux versions of Kintecus allow a 40-80% increase in speed over the Windows version. _________________________________________________________________ Send and receive Hotmail on your mobile device: http://mobile.msn.com From chemistry-request@server.ccl.net Thu Jan 24 18:55:42 2002 Received: from mtiwmhc26.worldnet.att.net ([204.127.131.51]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0ONtgc17309 for ; Thu, 24 Jan 2002 18:55:42 -0500 Received: from DopeTec ([138.23.156.82]) by mtiwmhc26.worldnet.att.net (InterMail vM.4.01.03.27 201-229-121-127-20010626) with ESMTP id <20020124235536.XKWC13929.mtiwmhc26.worldnet.att.net@DopeTec> for ; Thu, 24 Jan 2002 23:55:36 +0000 Message-ID: <002a01c1a4f0$40c149c0$01000001@DopeTec> From: "Donald Keidel" To: Subject: gaussian linux Date: Thu, 24 Jan 2002 16:00:30 -0000 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0027_01C1A4F0.3F201CE0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0027_01C1A4F0.3F201CE0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, Thank you all for your responses and help. I have one more question = however. I untarred as super user logged in as a user. So effectively I was root when I untarred the binaries. I then open a = terminal window and typed the setenv, source and the other setenv commands (e.g. source = $g98root/g98/bsd/g98.login) when logged in as a user. I got the error message: /usr/local/g98/bsd/g98.login: Permission = denied. Why do you think I am getting this error? I noticed that all the permissions were 350:302 by default. Should these be chaged to = root:root or root:(my gaussian 98 group)? I tried this and it didn't work, so I hope = that is not the case. Thank you very much in advance an dhave a great = day. Don --------------------------------------------------- Donald J. Keidel University of California, Riverside Department of Biochemistry and Molecular Biology Riverside, CA 92521 phone: (909) 787-5493 fax: (909) 787-4434 dkeidel397@att.net webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm ------=_NextPart_000_0027_01C1A4F0.3F201CE0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi,

Thank you all for your responses and help.  I have = one more=20 question however.  I untarred as super user logged in as a = user.
So=20 effectively I was root when I untarred the binaries.  I then open a = terminal window
and typed the setenv, source and the other setenv = commands=20 (e.g. source $g98root/g98/bsd/g98.login) when logged in as a user.
I = got the=20 error message: /usr/local/g98/bsd/g98.login: Permission denied.
Why = do you=20 think I am getting this error?  I noticed that all = the
permissions were=20 350:302 by default.  Should these be chaged to root:root = or
root:(my=20 gaussian 98 group)?  I tried this and it didn't work, so I hope = that is not=20 the case.  Thank you very much in advance an dhave a great=20 day.

Don
---------------------------------------------------
Donald = J.=20 Keidel
University of California, Riverside
Department of = Biochemistry and=20 Molecular Biology
Riverside, CA 92521
phone:  (909)=20 787-5493
fax:  (909) 787-4434
dkeidel397@att.net
webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm<= BR>
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