From chemistry-request@ccl.net Tue Aug 11 01:46:27 1992 Date: 10 Aug 92 13:13:04 EDT From: "[100012,1163]@compuserve.com (Rainer Stumpe)" <100012.1163@CompuServe.COM> To: Subject: AUTONOM, Correction Status: R To: CHEMISTRY@ccl.net To: CHEMISTRY@ccl.net In the message posted Aug. 09, the e-mail address of Ms. T. Griepke is incorrect! The correct address is: Internet: GRIEPKE@SPINT.COMPUSERVE.COM Dear Networkers, There has been some discussion on software to generate IUPAC names of chemical compounds earlier this year. Such a software, AUTONOM, has been developed by the Beilstein-Institute. It is distributed by Springer-Verlag, Berlin Heidelberg New York. AUTONOM has a graphical input interface. Structures are drawn or composed from a fragment library (if you know MOLKICK: its input interface is similar). Hardware requirements: IBM PC or compatible with MS-DOS 3.3 or higher, 640 KB RAM (500 KB free), Hard Disk (4 MB free), Graphics card: VGA, EGA, CGA, MCGA, AT&T 6300, Hercules, Compaq-Portable, Toshiba Portable, Microsoft Mouse or compatible. For more information (pricing etc) send a message to: Ms. Traudl Griepke, Internet: GRIEPKE@SPINT.COMPUSERVE.COM. Rainer Stumpe Chemistry Editorial Springer-Verlag, Heidelberg Internet: [100012,1163]@compuserve.com --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 02:20:24 1992 To: CHEMISTRY@ccl.net Subject: Call for papers. Date: Mon, 10 Aug 92 17:57:26 EDT From: (Jonathan G. Harris, Dept. of Chem Eng, MIT) Status: RO Call for Papers for a Session on Modeling of Self-Assembled Monolayers and Thin Films to be held as a part of the symposium "Langmuir-Blodgett and Self-Assembled Films" at the ACS Spring Meeting in Denver, CO March 28 - April 2, 1993 The session will be devoted to various aspects of modeling and simulation in this area, including: *Langmuir monolayers and LB films *Aggregates, monolayers, membranes and thin films of organic molecules, either free or physisorbed/chemisorbed to metallic/organic substrates *Polymer thin films *Simulation methodology and force-field development Send 4 copies + the original (on ACS abstract form) of an abstract not exceeding 150 words in length by November 1, 1992 to Session Co-Chairs: Prof. Jonathan G. Harris Dr. Yitzhak Shnidman or Eastman Kodak Company, RL 83-2 MIT, 66-450 1999 Lake Avenue Dept. of Chemical Engineering Rochester, NY 14650-2216 Cambridge, MA 02139 E-mail: shnidman@kodak.com E-mail: Phone: (716) 477-9065 harris@athena.mit.edu FAX: (716) 722-2327 Phone: (617) 253-5273 FAX: (617) 253-9695 --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 02:52:53 1992 Date: Mon, 10 Aug 1992 21:47:38 -0400 (EDT) From: MAALOUF@RISVAX.ROWLAND.ORG Subject: X to PostScript To: CHEMISTRY@ccl.net Status: RO Howdy, Does anyone know of a program that will capture an image from X and produce a PostScript file? Thanks, George J. Maalouf Harvard University and The Rowland Institute --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 07:50:10 1992 Date: Tue, 11 Aug 92 14:28:41 SST From: "I.Novak" Subject: FTP SITE FOR MOPAC6 To: CHEMISTRY@ccl.net Status: R Dear Networkers, can someone kindly let me know the address of an ftp site for MOPAC 6 .There have been a few addresses mentioned on the net before but I lost them. Thanks! I.Novak my e-mail: chmigorn@nusvm --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 09:15:42 1992 Date: Tue, 11 Aug 92 17:53:31 jst From: carlos@molout.tutkie.tut.ac.jp (carlos) To: CHEMISTRY@ccl.net, MAALOUF@RISVAX.ROWLAND.ORG Subject: Re: X to PostScript Status: R RTFM - see documentation on the xwd and xpr programs (standard X distribution). --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 11:18:12 1992 Date: Tue, 11 Aug 92 07:09:20 CST From: "Dr. Dennis Gerson" To: chemistry@ccl.net Subject: X-to Postscript Conversion Status: R On systems that support display postscript under MOTIF, X or Nextstep, you can use the systems utilities to do the conversion. On an IBM RISC System 6000, the commands involved are xwd, xprn and xbit. These commands allow you to pick a window, decide via parameters if you want borders, full color or reverse video and then let you pipe the output to a file for printing. The output options are bitmap, postscript or rgb. There are similar commands on the NEXT computer, HP running Display Postcript and Apple AUX. Regards, Dennis Gerson IBM Technical Computing Systems Dallas, TX USA email...gerson%dfwvm04@vnet.ibm.com --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 16:07:51 1992 Date: 11 Aug 1992 12:40:33 -0400 (EDT) From: GRADR@ACFcluster.NYU.EDU To: chemistry@ccl.net Status: R I am interested in modeling and minimizing N-acetoxy-2-(acetylamino) fluorene bound to N2 of guanine. Upon minimization using AMBER with multiple improper torsion angles, and a;so with the MM2 force fields, the adduct does not maintain planarity in the fluorene moiety. I have no experience using ab initio quantum mechanical methods, but I was wondering if such methods as gaussian or other treatments may be used to properly model this system to ascertain whether the nonplanarity is real or an artifact of the force field. Thanks in advance for your help. Rosalyn Grad E-mail: gradr@acf7.nyu.edu --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 19:26:09 1992 Date: 11 Aug 92 12:49:00 EDT From: "STEPHEN R. HELLER" Subject: HyperChem software for review To: chemistry Status: R Anyone want to review HyperChem software fo rthe Silicon Graphics workstation? the review is for the Acs journal JCICS. please let me know. Steve Heller --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 20:13:26 1992 Date: Tue, 11 Aug 92 11:53:10 PDT From: d3f012@gator.pnl.gov Subject: Argus To: chemistry@ccl.net Status: R Some changes for Argus: *********************** 1. IP number for anonymous ftp 130.20.64.11 (pnlg.pnl.gov). 2. I've included the PostScript version of the User Manual, UserMan.ps in compressed form. Uncompressed it is about 2 Meg. Use "lpr -s UserMan.ps" to print large files. You may have to play around with your printers mx entry in the printcap file. I have not gotten this to work on our local printer, but so many individuals indicated that it worked on their systems, that I've included it. The uncompressed .ps file is about 2 Mbytes. 3. New Executables: Due to the large number of requests, I've included two more executables ArgusDEC compiled on a DECstation 5000 running Ultrix v 4.2 ArgusHP compiled on an HP 9000/720 running HP-UX A.08.07 4. The file argus.tar will be updated to contain the new executables and the .ps file. This new argus.tar file is about 4 Mbytes. I will also include the new executables and .ps file only, in a separate file called changes.tar. changes.tar is about 1.9 Mbyte. If you have already downloaded argus.tar, then you just need to grab changes.tar. If you have not downloaded argus.tar file, then the present argus.tar will be complete and up to date. Mark Thompson d3f012@pnlg.pnl.gov --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Tue Aug 11 22:37:20 1992 Date: Wed, 12 Aug 92 09:47:58 EST From: (Dr.) Dave Winkler Subject: Re: HyperChem review on SGI To: chemistry@ccl.net Status: R Dear Steve, I can review HyperChem on an SGI 4D/30G Chhers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Aug 12 00:14:02 1992 Date: Tue, 11 Aug 92 18:08:53 -0700 From: avslists@mercury.aichem.arizona.edu (LISTS) To: chemistry@ccl.net, srheller@asrr.arsusda.gov Subject: Re: HyperChem software for review Status: RO I would be glad to review Hyperchem. Ajay Shah Post Doc. AI Chem Lab University of Arizona Tucson, AZ 85721 e-mail: ajay@mercury.aichem.arizona.edu --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Aug 12 00:50:10 1992 Date: Wed, 12 Aug 92 10:52:04 EST From: (Dr.) Dave Winkler Subject: What happened to ORGCHE-L. Org chem bbs good idea? To: chemistry@ccl.net Status: R Dear Netters, This is a summary of the information I acquired whilst trying to subscribe to ORGCHE-L. The moderator's name is M. Smith, but email to the following address just 'bounced' last time I tried: msmith%amherst.bitnet I also tried the following address but got no reply: MNSMITH@ecs.umass.edu The following is an extract from the 'list of lists' >ORGCHE-L > > Organic Chemistry mailing list. To facilitate the interchange of ideas, > information, computer programs, papers, to announce opportunities for doing > collaborative efforts (teaching and/or research activities) between > specialists in Organic Chemistry and related areas. > > To subscribe to the list send mail with the following line to > LISTSERV%RPICICGE.BITNET@CUNYVM.CUNY.EDU: > SUBS ORGCHE-L Your_Real_Name > If you do not receive mail confirming your subscription, contact > MSMITH%AMHERST.BITNET@CUNYVM.CUNY.EDU and he will add your name to the > list. > > Coordinator: Asuncion Valles I agree with a number of people on the list who contacted me. An organic chemistry list would be a very good idea. How do we start one? Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net ---