From ZUEGG@orgc.tu-graz.ac.at Thu Oct 7 09:09:21 1993 Message-Id: <9310070846.AA20237@edvz.tu-graz.ac.at> To: chemistry@ccl.net From: "Johannes Zuegg" Organization: Universtity of Technology, Graz (A) Date: Thu, 7 Oct 1993 09:50:44 MEZ-1 Subject: GRID wanted Hi net, I want to use the program GRID of Peter Goodford. Could someone please tell me where I can get the program or only the e-mail adress of Peter Goodford (or one of his coworkers). Thanks in advance Johannes ...................................................................... Johannes Zuegg Institute of Organic Chemistry Graz Technical University Tel : ++43-316-873-8246 Stermayrgasse 16 Fax : ++43-316-81 10 57 A-8010 Graz, Austria E-Mail : Zuegg@Orgc.Tu-Graz.Ac.At ...................................................................... From wgalazka@chem.uw.edu.pl Thu Oct 7 04:17:29 1993 Organization: Department of Chemistry, University of Warsaw From: "Wojciech Galazka" Date: Thu, 7 Oct 93 10:17:29 CST Message-Id: <2312.wgalazka@zoolook.chem.uw.edu.pl_POPMail/PC_3.2.3_Beta_2> To: chemistry@ccl.net Subject: MOPAC 6.0 for PC - summary MOPAC 6.0 for PC - summary MOPAC 6.0 for PC - summary MOPAC 6.0 for PC - summary Thanks to Jacek Bieron V. Paul Gregory Toomas Tamm for their help and suggestions how to compile MOPAC 6.0 on PC. They suggest either using compiler switches to make Microsoft Fortran v5.0 compile source files or use true 32 bit fortran compiler, due to DOS memory limitations (suggested: Lahey Fortran F32). > Try using the /SEG option to the link command. I have used it in the past > with MOPAC 3.0 and Fortran 4.1, and I have successfully created an exe- > cutable. You may also want to change the 'data treshold' value (/Gt) option > to the smaller side. This frees space in the 64K default data segment, > which will overflow othewise. //////////////////////////////////////////////////////////// // // // Wojciech Galazka // // Computer Center // // Chemistry Department, University of Warsaw // // Pasteura 1, 02-093 Warsaw, Poland // // // // wgalazka@zoolook.chem.uw.edu.pl // //////////////////////////////////////////////////////////// From BIENSTOCK@NIEHS.NIH.GOV Thu Oct 7 05:21:40 1993 Date: Thu, 07 Oct 1993 09:21:40 -0400 (EDT) From: Rachelle Bienstock Subject: MOLSCRIPT To: CHEMISTRY@ccl.net Message-Id: <01H3TQVKECEQ91ZBTK@NIEHS.NIH.GOV> Does anyone have any information on how to obtain the program MOLSCRIPT? MOLSCRIPT is a program which makes black and white ribbon diagrams of proteins. Thanks, Rachelle (respond to rachelle@picard.niehs.nih.gov) National Institute of Environmental Health Sciences From wgalazka@chem.uw.edu.pl Thu Oct 7 09:51:39 1993 Organization: Department of Chemistry, University of Warsaw From: "Wojciech Galazka" Date: Thu, 7 Oct 93 15:51:39 CST Message-Id: <461.wgalazka@zoolook.chem.uw.edu.pl_POPMail/PC_3.2.3_Beta_2> To: chemistry@ccl.net Subject: Re MOPAC 6.0 on PC -correction Dear computational chemists Let me excuse if something went wrong. After my tryings with Microsoft Optymizing Fortran v 5.0 I no more had any neccessity to have MOPAC on PC installed. I use SUN SPARCStation 2 to run MOPAC. Well,I see my knowledge about Microsoft Fortran capabilities semms not to be enough good. Hope this clears this (unexpected) misunderstanding, //////////////////////////////////////////////////////////// // // // Wojciech Galazka // // Computer Center // // Chemistry Department, University of Warsaw // // Pasteura 1, 02-093 Warsaw, Poland // // // // wgalazka@zoolook.chem.uw.edu.pl // //////////////////////////////////////////////////////////// From GARLIMA@USPIF.IF.USP.BR Thu Oct 7 16:10:21 1993 Date: Thu, 7 Oct 1993 12:06 BSC (-0300 C) From: GARLIMA@USPIF.IF.USP.BR Subject: QCPE INTERNET ADDRESS To: chemistry@ccl.net Message-Id: <92D79AED40010761@brfapesp.bitnet> SAO PAULO 10/07/93 TO WHOM IT MAY CONCERN I WOULD LIKE KNOWN THE INTERNET ADDRESS OF THE QCPE ( QUANTUM CHEMISTRY EXCHANGE PROGRAM ) MANAGER THANK YOU IN ADVANCE SINCERELY, Dr. G.A.R.LIMA UNIVERSITY OF SAO PAULO SAO PAULO,SP,BRAZIL From mail Thu Oct 7 05:20:54 1993 Date: Thu, 7 Oct 93 10:20:39 +0100 From: Harald Lanig Message-Id: <9310070920.AA29311@wpcs01.phys-chemie.uni-wuerzburg.dbp.de> To: chemistry@ccl.net, vazquez@iqm.unicamp.br Subject: Re: MOPAC6 FOR PC? (fwd) Dear Netters, as I see, the compilation of mopac on a pc-platform is not an easy task. So I want to ask the community: is there a binary for DOS (or perhaps windows) available on the net? Or are there licencing problems to distribute them? Thanks for reading (and answering) -Harry From ELECHAR@ubvmsb.cc.buffalo.edu Fri Apr 5 19:52:47 1993 Date: 05 Apr 1993 23:52:47 -0400 (EDT) From: ELECHAR@ubvmsb.cc.buffalo.edu Subject: Which is better? To: amy@minerva.Princeton.EDU Message-Id: <01GWO5BHC2OY8WWTX8@ubvms.cc.buffalo.edu> Organization: University at Buffalo Should I send mail to Minerva or Zuchinni? I save long distance time if I just "re" to your messages and don't have to type another address. Great news about Geoff. Thanks for letting us know. He did call a little later. We talked to Andy tonight. It seems that he has decided to stay for the long haul. How much better is MCI/? We saw another house this weekend we really like. And we went for another "country walk" although we drove a good part of it. Did you watch the Dianna story? We did; we were glued. Have a great day. Love, MoM From msjones@whale.st.usm.edu Fri Oct 8 39:27:24 1993 From: msjones@whale.st.usm.edu (Michael Sean Jones) Message-Id: <9310071911.AA86292@whale.st.usm.edu> Subject: Searching for Duke To: CHEMISTRY@ccl.net (chemlist) Date: Thu, 7 Oct 1993 14:11:24 +22304916 (CDT) Netters, I am looking for the information account name for Duke University. I found it originally in the 1992-93 ACS Grad School Finder, and whenever I send mail to the address, I get a "Host Unknown" message. The address I am sending mail to is listed below. Also, if anyone just knows the machine address for DUKE where I can get information, please let me know. The address I have is: DUKCHM@DUKEMVS I have even tried VMS instead of MVS at the end. Thanks, Mike msjones@whale.st.usm.edu From jkl@ccl.net Thu Oct 7 11:40:26 1993 From: Jan Labanowski Date: Thu, 7 Oct 1993 15:40:26 -0400 Message-Id: <199310071940.AA16419@krakow.ccl.net> To: chemistry@ccl.net Subject: Coordinator needs help Dear Netters, This is your coordinator speaking. Please help me weed this list from inapropriate postings --- "junk mail" in the form of: "what is the address..." "I am looking for a job..." "What is the atomic mass of Zn..." end so on... If you think that there is nobody but the sender who will benefit from the question and answer, please send your complaints to the SENDER. Some information can be found in a public or even high scholl library, and there is no need for us to support laziness and clear disrespect toward subscribers who want this list to be a useful resource. The rules are clearly stated in the help file for the list, which is available from the archives (see a foot of each message). Moreover, I am sending the help file to every new subscriber, so it is not a lack of knowledge. IT IS DISRESPECT ! I ask you, therefore, to send a complaining message to each abuser of the list. I am sure that after getting 2000 messages, the person will think twice before posting junk again. Thank you for your collaboration. Help me to keep this list useful. It costs me a lot of time to maintain it, and I do not want this work to be counterproductive. Jan Labanowski "The Coordinatoire Extraordinaire of CCL" jkl@ccl.net From arkin@ecn.purdue.edu Thu Oct 7 12:11:20 1993 From: arkin@ecn.purdue.edu (Blondie) Message-Id: <9310072211.AA13130@cn.ecn.purdue.edu> Subject: ESR simulation To: chemistry@ccl.net Date: Thu, 7 Oct 1993 17:11:20 -0500 (EST) Hello, I was interested if anyone could help me locate a program which will simulate ESR spectra. I am specifically interested in its use for biradicals, but I would be interested in any information available. Thanks in Advance Richard Arkin arkin@cn.ecn.purdue.edu From ilya@lisboa.ks.uiuc.edu Thu Oct 7 12:23:53 1993 From: Ilya Logunov Message-Id: <9310072223.AA03028@lisboa.ks.uiuc.edu> Date: Thu, 7 Oct 93 17:23:53 -0500 To: chemistry@ccl.net Subject: Re: Books on semi-emperical methods A few days ago I asked about the literature on semi-empirical methods in quantum chemistry. I am very grateful to everybody who responded to my inquiry. Here is the summary of the answers that I got. (1) Vinda C. Epa and Jon Erickson recommended "Reviews in Computational Chemistry" (ed.s Lipkowitz and Boyd): Volume 1 - Chapter 2 (pg.s 45-81) by J.Stewart, and Volume 2 - Chapter 8 (pg.s 313-365) by M.Zerner (2) Jon Erickson also suggested Tim Clark's "Handbook of computational Chemistry". (3) John McKelvey suggested to read all the articles one can find in Theoretical Chimica Acta by Karl Jug. (4) Raine Stumpe recommended two books: 1. V.I. Minkin, B.Ya. Simkin, R.M. Minyaev, Rostov University, USSR, "Quantum Chemistry of Organic Compounds - Mechanisms of Reactions", 1990. Approx. 290 pp. 66 figs. 37 tabs. 262 schemes. Hardcover DM 148,- ISBN 3-540-52530-0 2. E.A. Halevi, Technion The Israel Institute of Technology, Haifa, Israel "Orbital Symmetry and Reaction Mechanism - The OCAMS View 1991. Approx. 355 pp. 113 figs. Hardcover DM 68,- ISBN 3-540-50164-9 ********************************************************* Ilya Logunov University of Illinois at U-C ilya@lisboa.ks.uiuc.edu ********************************************************* From amy@minerva.Princeton.EDU Thu Oct 7 16:43:03 1993 Date: Thu, 7 Oct 93 16:44:53 -0400 From: "amy hamilton" Message-Id: <9310072044.AA15987@minerva.Princeton.EDU> Subject: Force Fields for modeling DNA I am looking for opinions on what is the most reliable force field to use for doing restrained molecular dynamics on a drug-DNA complex in vacuo. Thanks for the suggestions! Amy Hamilton Andreotti Chemistry Department Princeton University Princeton, NJ 08540 amy@minerva.princeton.edu