From chemistry-request@server.ccl.net Thu May 17 15:22:34 2001 Received: from mail.chem.tamu.edu ([165.91.176.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4HJMYI21845 for ; Thu, 17 May 2001 15:22:34 -0400 Received: from mail.chem.tamu.edu ([165.91.177.32]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu; Thu, 17 May 2001 14:23:38 -0500 Sender: yubo@ccl.net Message-ID: <3B03B7E2.F738AC0A@mail.chem.tamu.edu> Date: Thu, 17 May 2001 11:37:06 +0000 From: Yubo Fan Organization: Chemistry Department, Texas A&M University X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: zh-CN, en MIME-Version: 1.0 To: "Eduardo A. Menendez Proupin" CC: Olegas Eicher-Lorka , chemistry@ccl.net Subject: Re: CCL:G98W on Dual processors References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id f4HJMYI21846 G98W cannot work parallely on Windows platform because G98W was not programmed for parallel computations. But G98 can work parallely on dual processors Linux systems. That is to say, you need install Linux on your new system and get a linux version of G98. Yubo "Eduardo A. Menendez Proupin" wrote: > Please, summarize the answers and send me- > Regards > Eduardo > > On Thu, 17 May 2001, Olegas Eicher-Lorka wrote: > > > > > Dear CClers, > > We've been using G98W for about a year on a lowly PC. We're just about = > > to get a dual processor system (2*PIII 933MHz) and were looking forward = > > to fast calcuations only to be told that G98W only runs on a single = > > processor. > > > > Any add-ons, tips or advice? > > > > Thanks > > > > Dr. Olegas Eicher-Lorka > > Institute of Chemistry > > Akademijos 7 > > e-mail: lorka@takas.lt > > tel.: +(370-)2-729372 > > > > > > > > > > > > > > > > Eduardo Ariel Menendez Proupin, Ph.D. > ------------------------------------- > Laboratorio de Ingenieria de Zeolitas > Instituto de Materiales y Reactivos > Universidad de La Habana > San Lazaro y L. > Vedado 10400 > La Habana, Cuba > E-mail:eariel@raman.ff.oc.uh.cu > Fax : (53+7)+320018/794651 > Phone: (53+7)+788950/788956/788957 ext 553 > (53+7)+707666/705707 > > -= 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 -- ============================================================ Yubo Fan Email: yubofan@mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-7222 Texas A&M University College Station, TX 77843 ============================================================ From chemistry-request@server.ccl.net Thu May 17 15:34:35 2001 Received: from mailrelay2.lrz-muenchen.de ([129.187.254.102]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4HJYYI21903 for ; Thu, 17 May 2001 15:34:34 -0400 Received: from [129.187.26.129] by mailout.lrz-muenchen.de with ESMTP; Thu, 17 May 2001 21:34:34 +0200 Sender: Eugene.Leitl@lrz.uni-muenchen.de Message-Id: <3B04433B.D047F026@lrz.uni-muenchen.de> Date: Thu, 17 May 2001 23:31:39 +0200 From: Eugene.Leitl@lrz.uni-muenchen.de X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.17-21mdksecure i586) X-Accept-Language: en, de-DE, ru MIME-Version: 1.0 To: chemistry@ccl.net Subject: [Fwd: Re: AMD issues beowulf press release] Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit -------- Original Message -------- From: David Vos Subject: Re: AMD issues beowulf press release To: Brian Atkins CC: beowulf@beowulf.org If you have any decently sized athlon cluster, AMD is willing to get pretty involved. Several AMD guys came out to our location and we were the smallest installation in that list (Calvin College, 18 nodes). David On Thu, 17 May 2001, Brian Atkins wrote: > They are really starting to push the whole beowulf aspect: > > http://biz.yahoo.com/bw/010517/2683.html > > "SUNNYVALE, Calif.--(BUSINESS WIRE)--May 17, 2001-- AMD today announced > that five more academic institutions have each installed new supercomputers > using the award-winning AMD Athlon(TM) processor..." > -- > Brian Atkins > Director, Singularity Institute for Artificial Intelligence > http://www.singinst.org/ > > _______________________________________________ > Beowulf mailing list, Beowulf@beowulf.org > To change your subscription (digest mode or unsubscribe) visit http://www.beowulf.org/mailman/listinfo/beowulf > _______________________________________________ Beowulf mailing list, Beowulf@beowulf.org To change your subscription (digest mode or unsubscribe) visit http://www.beowulf.org/mailman/listinfo/beowulf From chemistry-request@server.ccl.net Fri May 18 00:34:41 2001 Received: from imc01.ex.nus.edu.sg ([137.132.14.60]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4I4YeI26528 for ; Fri, 18 May 2001 00:34:41 -0400 Received: by imc01.ex.nus.edu.sg with Internet Mail Service (5.5.2653.19) id ; Fri, 18 May 2001 12:34:39 +0800 Message-ID: From: Novak Igor To: "'chemistry@ccl.net'" Subject: UVCD software Date: Fri, 18 May 2001 12:34:38 +0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="ISO-8859-1" Dear netters, I would be grateful if someone can suggest to me the software (freeware or commercial) which predict the UVCD spectra of a given molecule. Many thanks!! Yours sincerely I.Novak Dept.of Chemistry National University of Singapore Singapore 117543 chmigorn@nus.edu.sg From chemistry-request@server.ccl.net Fri May 18 05:26:11 2001 Received: from gip.u-picardie.fr ([193.49.184.17]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4I9QAI01832 for ; Fri, 18 May 2001 05:26:10 -0400 Received: from labo5 (labo5.sa.u-picardie.fr [195.83.150.83]) by gip.u-picardie.fr (8.9.3/8.9.3) with SMTP id LAA13901 for ; Fri, 18 May 2001 11:26:06 +0200 Date: Fri, 18 May 2001 11:26:06 +0200 Message-Id: <200105180926.LAA13901@gip.u-picardie.fr> X-Sender: fyd-phar@mailx.u-picardie.fr X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" To: chemistry@ccl.net From: Francois Dupradeau Subject: regression software under IRIX 6.5: SUMMARY Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f4I9QBI01859 Few days ago, I asked the following question: >Dear all, >I look for regression software (non-linear regression; works under SGI IRIX >6.5) I found a lot of Web sites presenting regression software that works >under Windows and sometimes Linux but not on IRIX 6.5 (not 5.2...) >I know "gnuplot" can make some regressions and I already use it but I would >like to find some other ones. >Moreover, if it is free for academic labs, it is better ;-) >Thanks, Best regards, >Francois Thanks to all for your answers. Here are a summary of the answers, I received: _________________________________________________________________________ xmgrace http://plasma-gate.weizmann.ac.il/Grace/ Groeten, David. ________________________________________________________________________ Dr. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Have you considered xmgr http://plasma-gate.weizmann.ac.il/Xmgr/doc/xmgr.html It does regression and is free. Kristy Mardis Pacific Lutheran University ________________________________________________________________________ Try the R project, a clone of S/Splus. It can do all sorts of regressions. Plus it's under the GPL. :-) -- -Geoff Hutchison Ratner/Marks Groups (847) 491-3295 Northwestern Chemistry http://www.chem.nwu.edu/ _______________________________________________________________________ Francois I have my own PLS code (C) for SAMPLS if you are interested? It's a simple command line interface. It includes crossvalidation and random permutation routines ... David _____________________________________________________ David Turner Synt:em Senior Modeling Scientist Parc Scientifique G.Besse Computational Drug Discovery 30000 Nimes email: dturner@syntem.com France Tel: Switchboard: +33 (0)4 66 04 86 66 Fax: +33 (0)4 66 04 86 67 Direct Line: +33 (0)4 66 04 22 85 ________________________________________________________________ Discover New Drugs, Discover Synt:em http://www.syntem.com __________________________________________________________________________ I use R for all my statistics http://www.r-project.org/ It runs on many different platforms (I've personally used it under both Linux and Irix, but there are also Mac and Windows versions), and it's a complete, modern, free (GPL) statistical computing environment. Some possible negative points: it may be overkill for some purposes; it does not have a graphical user interface; many modules are somewhat indigestible to the non-statistician. However, I've been very happy with it. The graphical capabilities are also good. cheers, Malcolm -- Malcolm Gillies Post-doctoral researcher Organic Chemistry, Dept of Chemistry, Technical University of Denmark ____________________________________________________________________________ _______________ Dear Francois, did you check out http://www.r-project.org/ ? I am not a user (yet) but the website invoked my curiosity. So please let me know you think it is useful for you and if you could compile it. Thanks, Best regards, Gerd PS: Of course I would also like to offer you help if you are interested in Schrödinger Software (www.schrodinger.com), because we are the european distributeur for govermental and commercial institutions. Personally I do mostly Jaguar development (parallelization, calculation of thermodynamical properties). -- . * www.anterio.com Gerd Räther - developer anteri o Augustaanlage 26 gerd@anterio.com * * D-68165 Mannheim +49 621 40041 -[t]33 -[f]40 ____________________________________________________________________________ ________________ You may want to look at http://www.csie.ntu.edu.tw/%7Ecjlin/libsvm R Ryszard Czerminski phone: (781)994-0479 ArQule, Inc. email:ryszard@arqule.com 19 Presidential Way http://www.arqule.com Woburn, MA 01801 fax: (781)994-0679 ____________________________________________________________________________ _______________ Hi, Xmgr or the newer derivative xmgrace are able to do this. I use both on linux but I don't think its a problem to compile it for irix (source code is freely available). In my opinion xmgr is better for plotting but xmgrace is better for doing mathmatical operations. Please have a look at: http://plasma-gate.weizmann.ac.il/Xmgr/ .There you will find both programs. Best regards, Bernd PS: Please summarize your anwsers. ____________________________________________________________________________ _______________ -- F.-Y. Dupradeau http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm From chemistry-request@server.ccl.net Fri May 18 07:59:09 2001 Received: from web13807.mail.yahoo.com ([216.136.175.17]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f4IBx9I08275 for ; Fri, 18 May 2001 07:59:09 -0400 Message-ID: <20010518115908.98191.qmail@web13807.mail.yahoo.com> Received: from [202.54.115.163] by web13807.mail.yahoo.com; Fri, 18 May 2001 04:59:08 PDT Date: Fri, 18 May 2001 04:59:08 -0700 (PDT) From: Tilak Baviskar Reply-To: tilakbv@yahoo.com Subject: List of Drugs and Interacting groups To: chemistry@ccl.net In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi everybody, I need a list of Drugs and theie interacting groups. Can you suggest online resources.. Thanks. Tilak Baviskar ===== Why take life seriously? You're not coming out of it alive anyway!http://www.btilak.com __________________________________________________ Do You Yahoo!? Yahoo! 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(+48 12) 429 61 24 e-mail: ccs@fqspl.com.pl URL. http://www.fqspl.com.pl From chemistry-request@server.ccl.net Fri May 18 10:15:46 2001 Received: from Vismail01.vistaar.com ([149.2.88.134]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4IEFkI09722 for ; Fri, 18 May 2001 10:15:46 -0400 Received: by Vismail01.vistaar.com with Internet Mail Service (5.5.2653.19) id ; Fri, 18 May 2001 10:15:41 -0400 Message-ID: <4BF010E087C08B4A98F710641D0C799C58E149@Vismail01.vistaar.com> From: Doug Smith To: "'chemistry@ccl.net'" Subject: CAS Registry Numbers Date: Fri, 18 May 2001 10:15:34 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Can someone explain the structure of a CAS registry number and how it is generated? According to the CAS web site, 336607-92-2 is the most recent CAS Registry Number as of this morning. I know there is no chemical meaning or significance to the numbers, but what is each of the three fields and how are the numbers assigned? Doug > ___________________________________________ > Douglas A. Smith, Ph.D. > Row2 Technologies Inc. > 200 Lanidex Plaza > Parsippany, NJ 07054 > Phone: +1 973-581-6292 > Fax: +1 973-581-6312 > Mobile: +1 973-454-1853 > E-mail: dsmith@row2technologies.com > ___________________________________________ > From chemistry-request@server.ccl.net Fri May 18 14:00:06 2001 Received: from mail.cambridgesoft.com ([198.112.109.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4II06I13891 for ; Fri, 18 May 2001 14:00:06 -0400 Received: from 198.112.110.161 by mail.cambridgesoft.com with SMTP (QuickMail Pro Server for MacOS 1.0.3); 18 MAY 01 13:59:48 UT Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: jsb@mail.camsoft.com Message-Id: In-Reply-To: <4BF010E087C08B4A98F710641D0C799C58E149@Vismail01.vistaar.com> Date: Fri, 18 May 2001 14:06:00 -0400 To: Doug Smith From: Jonathan Brecher Subject: Re: CCL:CAS Registry Numbers Cc: "'chemistry@ccl.net'" At 10:15 AM -0400 5/18/01, Doug Smith wrote: >Can someone explain the structure of a CAS registry number and how it is >generated? According to the CAS web site, 336607-92-2 is the most recent >CAS Registry Number as of this morning. I know there is no chemical meaning >or significance to the numbers, but what is each of the three fields and how >are the numbers assigned? >Doug See http://www.cas.org/EO/regsys.html Briefly: o The last digit is a checksum. o Everything up to the last digit represents a sequential number. The number above corresponds to the 33,660,792th item entered into their database. (Approximately! The numbers didn't quite start at 1, and just because it was the 33.6 millionth item entered, that doesn't mean that all of the other items are still present in the database. Numbers are retired, etc...) o The dashes are there just to make things look pretty. Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com From chemistry-request@server.ccl.net Fri May 18 14:51:23 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4IIpNI14935 for ; Fri, 18 May 2001 14:51:23 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id OAA13115; Fri, 18 May 2001 14:51:23 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Fri, 18 May 2001 14:52:01 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GDJ002M2O6EGT@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Fri, 18 May 2001 14:47:02 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Fri, 18 May 2001 14:51:32 -0400 Content-return: allowed Date: Fri, 18 May 2001 14:51:31 -0400 From: "Shobe, Dave" Subject: RE: CAS Registry Numbers To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629DDAAEE1@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f4IIpNI14936 -----Original Message----- From: Shobe, Dave Sent: Friday, May 18, 2001 2:51 PM To: 'Doug Smith' Subject: RE: CAS Registry Numbers I don't know about the first 2 fields, but the last field is an "error-detecting" digit which is determined from the first two fields. If 336607-92-2 is a valid number, then 336607-92-3 will not be a valid number, and neither will 336607-93-2, etc. I don't know whether it detects transposition errors like 336607-29-2. --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com -----Original Message----- From: Doug Smith [mailto:dsmith@row2technologies.com] Sent: Friday, May 18, 2001 10:16 AM To: 'chemistry@ccl.net' Subject: CCL:CAS Registry Numbers Can someone explain the structure of a CAS registry number and how it is generated? According to the CAS web site, 336607-92-2 is the most recent CAS Registry Number as of this morning. I know there is no chemical meaning or significance to the numbers, but what is each of the three fields and how are the numbers assigned? Doug > ___________________________________________ > Douglas A. Smith, Ph.D. > Row2 Technologies Inc. > 200 Lanidex Plaza > Parsippany, NJ 07054 > Phone: +1 973-581-6292 > Fax: +1 973-581-6312 > Mobile: +1 973-454-1853 > E-mail: dsmith@row2technologies.com > ___________________________________________ > -= 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 Fri May 18 15:07:45 2001 Received: from mailbox.syr.edu (root@[128.230.18.5]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4IJ7iI15221 for ; Fri, 18 May 2001 15:07:44 -0400 Received: from syr.edu (xanthan.esf.edu [149.119.4.13]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id PAA11978; Fri, 18 May 2001 15:07:44 -0400 (EDT) Message-ID: <3B057285.2AAA3AAD@syr.edu> Date: Fri, 18 May 2001 15:05:41 -0400 From: William T Winter Organization: Cellulose Research Institute @SUNY-ESf X-Mailer: Mozilla 4.75 [en] (Win98; U) X-Accept-Language: en,pdf MIME-Version: 1.0 To: Doug Smith CC: "'chemistry@ccl.net'" Subject: Re: CCL:CAS Registry Numbers References: <4BF010E087C08B4A98F710641D0C799C58E149@Vismail01.vistaar.com> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit The following is taken from an paper by Robert E. Buntrock, a specialist in chemical information, entitled "Chemical Registries - in the fourth Decade of Service" and presented at the 218th ACS National Meeting in 1999... The complete address may be read at http://www.lib.uchicago.edu/cinf/218nm/218acs41.htm and is part of the ACS Division of Chemical Information pages "...The format of CAS Registry Numbers is intentionally unique. As mentioned previously, the number is a serial number; the next available number is assigned to the next new compound to be entered into the file. (As an aside, Registry Numbers have disappeared from the file. For example, formaldehyde – CASRN 50-00-0, or compound number "5000" -- is serially the second compound in the file.) The last number is an algorithmically assigned check character. The format is from two to six numerals followed by a hyphen, followed by two numerals, followed by a hyphen, and concluding with one numeral. As indicated, 50-00-0, formaldehyde, is compound 5000, and 1746-01-6, dioxin, is compound 174,601. ..." Doug Smith wrote: > Can someone explain the structure of a CAS registry number and how it is > generated? According to the CAS web site, 336607-92-2 is the most recent > CAS Registry Number as of this morning. I know there is no chemical meaning > or significance to the numbers, but what is each of the three fields and how > are the numbers assigned? > Doug > > > ___________________________________________ > > Douglas A. Smith, Ph.D. > > Row2 Technologies Inc. > > 200 Lanidex Plaza > > Parsippany, NJ 07054 > > Phone: +1 973-581-6292 > > Fax: +1 973-581-6312 > > Mobile: +1 973-454-1853 > > E-mail: dsmith@row2technologies.com > > ___________________________________________ > > > > -= 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 -- +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- William T. Winter, Director phone: (315)470-6876 Cellulose Research Institute FAX: (315)470-6856 SUNY- ESF email:wtwinter@syr.edu 121 Edwin C. Jahn Laboratory Syracuse, NY 13210 http://www.esf.edu/Cellulose