From chemistry-request@ccl.net Tue May 21 10:29:01 1991 Date: Tue, 21 May 91 09:58:10 EDT From: jie@qtp.ufl.edu To: chemistry@ccl.net Subject: Experimetal date of heat of formation of NH2OH Status: R Hi, Is there experimetal heat of formation for NH2OH? I need it but I could find it. Would anyone help me? Thank you. Caoxian Jie Chem. Dept. Univ. of Florida jie@qtp.ufl.edu From chemistry-request@ccl.net Tue May 21 12:15:03 1991 Date: Tue, 21 May 91 10:46:45 -0500 From: rbw@msc.edu (Richard Walsh) To: chemistry@ccl.net Subject: Semi-Empirical Parameters for Silver or Copper Status: R Friends, As long as the subject of parameters has been popular lately, I would be interested in references and/or other sources for semi- empirical parameters for Si and Cu. Many thanks, Richard Walsh Chemistry Applicatons Group Leader Minnesota Supercomputer Center 612-626-1510 From chemistry-request@ccl.net Tue May 21 12:53:13 1991 Date: Tue, 21 May 91 11:25:56 CDT From: sez@orbit.cray.com (Steve Zitney) To: chemistry@ccl.net Subject: CRAY RESEARCH CHEMISTRY SYMPOSIUM Status: R CRAY RESEARCH SYMPOSIUM ON SUPERCOMPUTING IN THE CHEMICAL INDUSTRY JUNE 11, 1991 - MINNEAPOLIS, MINNESOTA Cray Research is sponsoring a Chemistry Symposium in connection with the U.S. Open Golf Tournament at Hazeltine National Golf Course in Chaska, Minnesota. Cray Research will be entertaining customers at a hospitatlity tent at Hazeltine and conducting off-site customer forums throughout the week of June 10-16. On Monday, June 10, a forum on Cray Research products will be held. This forum will feature speakers addressing Cray's strategic direction in software, massively parallel systems, the CRAY Y-MP/16 and entry level systems. This forum will also be given on Wednesday, June 12. On Tuesday, June 11, a symposium on supercomputing in the chemical industry "Achieving the Competitive Edge" will be held. A list of the presentations to be given at the symposium is shown below. Demonstrations of Cray's computational quantum chemistry environment, UNICHEM, will also be given at the symposium. To register or request more information, please contact Joan Palm at 800-284-2729. CHEMICAL INDUSTRY SYMPOSIUM David A. Dixon, DuPont Applications of Numerical Simulation in the Chemical Industry Thom. H. Dunning, Jr., Battelle Pacific Northwest Laboratories Modeling Molecular Processes in the Environment with Supercomputers Arthur J. Freeman, Department of Physics, Northwestern Univ. Chemistry and Materials Science on CRAY Supercomputers Riaz F. Abdulla, Eli Lilly and Company Supercomputers in Science and Engineering at Eli Lilly and Company Gregory J. McRae, Dept. of Chemical Engng., Carnegie Mellon Univ. Engineering the Future with Supercomputers - Meeting Process and Environmental Goals Vince Grassi, Air Products and Chemicals, Inc. The Use of Supercomputing for Chemical Engineering Applications Richard Thomas, DuPont Chemical Process Simulation Using Supercomputers Jeffrey F. Gaw, Cray Research, Inc. UniChem: A Computational Chemistry Environment Talks to be followed by demonstrations of UniChem. From jkl@ccl.net Tue May 21 12:43:57 1991 To: jie@qtp.ufl.edu Subject: Heat of Formation for NH2OH Date: Tue, 21 May 91 12:46:33 EDT From: jkl@ccl.net Status: R According to the BIBLE (W.J. Hehre, L. Radom, P v.R. Schleyer, J.A. Pople - Ab Initio Molecular Orbital Theory, Wiley 1986) page 281, the experimental value of Heat of Formation for NH2OH is: -9.1 kcal/mol. The literature is also cited. Jan Labanowski Ohio Supercomputer Center jkl@ccl.net From chemistry-request@ccl.net Tue May 21 14:40:28 1991 Date: Tue, 21 May 91 14:11 EDT From: "Scott Le Grand" Subject: IUPAC standard for amino acid dihedrals To: chemistry@ccl.net Status: R Thanks for the info on Chou-Fasman and such. Next question: What is the IUPAC standard for numbering sidechain dihedrals in amino acids? It is obvious for non-branched amino acids, but I need to know how one decides for an amino acid like isoleucine. Scott Le Grand From chemistry-request@ccl.net Tue May 21 14:40:29 1991 Date: Tue, 21 May 91 12:22:07 CDT From: liberte@ncsa.uiuc.edu (Daniel LaLiberte) To: chemistry@ccl.net Subject: Chemistry Taxonomy Status: R I am developing an object-oriented chemistry tool where the implementation of the user interface is, obviously, object-oriented. But in addition, the chemistry concepts themselves are also organized in a class hierarchy. I've made a start towards this chemistry taxonomy but it would be useful to learn of other systems of chemistry classification, especially if computerized. Please provide references, no matter how obscure. I'll summarize for the list. liberte@ncsa.uiuc.edu (217) 244-0785 Daniel LaLiberte National Center for Supercomputing Applications 152 Computing Appliations Building 605 East Springfield Avenue Champaign, IL 61820 From chemistry-request@ccl.net Tue May 21 15:33:27 1991 Date: Tue, 21 May 91 13:57 CST From: "Mike Mitchell, UofH Chemistry, (713)-749-4229" Subject: Re: IUPAC standard for amino acid dihedrals To: chemistry@ccl.net Status: R The reference of interest is: Biochemistry, Volume 9, Number 18 pp. 3471-3479 (1970). Mike Mitchell Department of Chemistry and Institute for Molecular Design University of Houston Houston, Texas 77204-5641 From jkl@ccl.net Tue May 21 23:41:08 1991 To: feuer@cope.ucsf.edu Subject: Re: Freeware chemistry drawing software Date: Tue, 21 May 91 23:29:10 EDT From: jkl@ccl.net Status: R I am forwarding a message from Burt Feuerstein to the list with my comments: > Date: Tue, 21 May 91 15:49:42 pdt > From: feuer@cope.ucsf.EDU (Burt Feuerstein) > To: chemistry-request@ccl.net > Subject: help > > I am interested in getting a freeware chemistry drawing program. > Does one exist? Dear Burt, You addressed your mail to chemistry-request@ccl.net, i.e. to me only (to send it to everybody, you need to send the mail to chemistry@ccl.net, the chemistry-request@ccl.net is the address of the list coordinator only). As to free chemistry software. There is an excellent package MIDAS, which is available for a symbolic cost from Prof. Langridge (guess where: UCSF, e-mail: rl@cgl.ucsf.edu - Sorry Bob...). I also placed two programs on the anonymous ftp (MULTI and MindTool) which might be of interest to you. To get them do the following (I am assuming you are on the UNIX machine). cd to_the_directory_where_you_want_files_of_Multi (This is BIG ~30 MBytes) ftp kekule@ccl.net (or ftp 128.146.36.48) login: anonymous Password: your_email_address ftp> pub/chemistry ftp> binary (you need it since files are compressed) ftp> prompt (to skip annoying questions) ftp> cd MULTI (to go to the directory where files reside) ftp> ls -l (to see what files are there) ftp> mget * (to get all the files) ftp> quit (to end the ftp session) cd to_the_directory_where_you_want_files_of_MindTool (This is small program) ftp kekule@ccl.net (or ftp 128.146.36.48) login: anonymous Password: your_email_address ftp> cd pub/chemistry ftp> binary ftp> prompt ftp> cd MindTool ftp> ls -l ftp> mget * ftp> quit Then you need to uncompress and untar files which are xxxx.tar.Z This is done by: zcat xxxx.tar.Z | tar xvof - for each file. And then you need to read all the docs and compile and see that "you've got, what you paid for" (disclaimer: what I mean is, that you need to put a lot of work in compilation and installing these programs, though the end effect might be a nice surprise). Jan Labanowski Ohio Supercomputer Center E-mail: chemistry-request@ccl.net jkl@ccl.net JKL@OHSTPY.BITNET P.S. If someone wants to submit software to be placed on the anonymous ftp, please contact me, I will be willing to do this and will tell you what needs be done to make people praise you (not curse you) for the free software. From jkl@ccl.net Tue May 21 23:59:33 1991 To: chemistry@ccl.net Subject: Re: Free software Date: Wed, 22 May 91 00:02:21 EDT From: jkl@ccl.net Status: R On the free software read also postings from 91/02/22 (you can get them by sending a line: send 91/02/22 from chemistry to OSCPOST@ccl.net or to OSCPOST@OHSTPY.BITNET Jan Labanowski jkl@ccl.net