From jkl@ccl.net Sun Sep 27 19:05:51 1992 Date: Sun, 27 Sep 1992 23:05:51 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: changing VAX FORTRAN to F77 Dear Netters, I WANT TO CHANGE THE TOPIC NOW... I want to contribute program which converts some nonstandtard features of VAX FORTRAN to corresponding features of FORTRAN 77 standard. The program is ugly, it was a fast hack from a similar program in FORTRAN which I wrote many years ago. It is ugly, but it works most of the time (at least for me). Since we are all getting UNIX nowadays, you might find this program usefull. It is available from the Comp.Chem.List archives. To get via ftp do (check it first, it is much faster !!!). ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: Your_email_address ftp> ascii ftp> cd pub/chemistry/vaxtostd ftp> get vaxtostd.c ftp> get readme ftp> quit To get it via e-mail send two-line message: send ./vaxtostd/vaxtostd.c from chemistry send ./vaxtostd/readme from chemistry to OSCPOST@ccl.net and the files will be send to you via e-mail. The vaxtostd.c is about 150kB, so your mailer might not accept it (some do not like big files). If so, send me mail, and I will send it to you piece by piece. vaxtostd program converts some non-standard features of VAX Fortran to standard ANSI FORTRAN 77. It is assumed that the source in VAX FORTRAN is error free. By default program converts unlabeled DO...END DO loops, DO WHILE loops, constant lists in type declarations, INCLUDEs files, and unfolds TABs in the label field. Additional actions can be requested by options below: -a convert ACCEPT/TYPE -x convert octal/hex constants -l convert letters to lowercase -u convert letters to uppercase -r convert ! comments -R remove ! comments -t convert VAX types -I skip INCLUDE files in output -i input file name -o output file name -n ddd line length -L line numbers in output -S perform all conversions -d debugging run -E you must enter this option if program contains EXTEND_SOURCE lines. To learn more about each option, enter option followed by h (e.g. -ih). Error messages contain level of INCLUDE nesting followed by line number. You have to enter something on the command line before you can run this program. If you do not know what, -n80 is a good choice. Program is copyrighted and may not be copied without author's permission. Comments and bug reports to: Jan K. Labanowski, Ohio Supercomputer Center, 1224 Kinnear Road, Columbus, OH 43212 Phone: 614-292-9279, E-mail: jkl@ccl.net, JKL@OHSTPY.BITNET To compile the program do just: cc vaxtostd.c mv a.out vaxtostd If you have a standard C compiler, you might want to change flag SUNC to 0 (search for SUNC with your editor) before compilation. To get first help sceen do: vaxtostd -h Enjoy (if you can...) Jan jkl@ccl.net Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From rec@snll-arpagw.llnl.gov Sun Sep 27 14:52:31 1992 Date: Sun, 27 Sep 92 21:52:31 -0700 From: rec@snll-arpagw.llnl.gov (Ray Cline) To: chemistry@ccl.net Subject: Public Domain Chemistry on Mac Fellow Netters, I have been asked by a friend if their are any public domain chemistry packages for the Macintosh that would be appropriate for use in high school chemistry classes. Not being totally familiar with what is available, I thought I'd ask the net. You can respond to the net or to me personally. Thanks for your help. Ray Raymond E. Cline, Jr. Department Manager, Distributed Computing Sandia National Laboratories Box 969, Org 1952 Livermore, CA 94551 phone: (510) 294-1395 email: rec@sandia.llnl.gov FAX : (510) 294-1225 From cabku01@mailserv.zdv.uni-tuebingen.de Mon Sep 28 10:26:08 1992 Date: Mon, 28 Sep 92 09:26:08 +0100 From: cabku01@mailserv.zdv.uni-tuebingen.de (Hartwig Kuehbauch) To: chemistry@ccl.net Subject: VOTE CANCELLED: sci.chem.organomet Dear netters! I'm very sorry, but it seems that I was a little bit too hasty with my Call For Vote for the new newsgroup sci.chem.organomet! Dave (the moderator of news.announce.newgroups, and therefore the "boss" of all concerning the news-features) told me, that he will not accept a CFV at least 3 weeks since the first Request For Discussion. Because of this item all votes I got until now are not valid! I apologize for that, and hope that you won't be too angry to vote in about one week, when the discussion period is over. I told Dave, that there is no hint in the "Guidelines for newsgroup creation", how long the discussion period should be, and I thought, that a CFV could be sent out, when the discussion seems to be over, but he insisted on his prin- ciples. I hope that all that voted yes already, will send their vote once again, when the next (and last, I hope!) CFV will be sent to you. Remember, we need 100 more yes votes than no votes and 2/3 of all votes must be yes! That's pretty a lot, so don't hesitate to vote! With kindest regards, and begging your pardon once again. Hartwig Kuehbauch. +----------------------------------------------------------------+ | cabku01@mailserv.zdv.uni-tuebingen.de (Hartwig Kuehbauch) | +-------------------------------+--------------------------------+ | Hartwig Kuehbauch | Tel.: | | Inst. f. Anorg. Chemie II | | | AK Lindner | +49 7472 25484 (privat) | | Auf der Morgenstelle 18 | +49 7071 292448 (office) | | 7400 Tuebingen (Germany) | | +-------------------------------+--------------------------------+ From jas@medinah.atc.ucarb.com Mon Sep 28 04:49:40 1992 Date: Mon, 28 Sep 1992 08:49:40 -0400 From: jas@medinah.atc.ucarb.com (Jack Smith) To: chemistry@ccl.net Subject: Public Apology I wanted to publicly apologize to Jan Andzelm and Biosym for a private message that inadvertently got posted on the Comp-Chem maillist. Any comments regarding Biosym's Catalyst Consortium should be disregarded as they were completely out of context and do not reflect the overall satisfaction with our membership in the consortium or Biosym as a whole. Again, I deeply apologize for the mistake. Jack Smith From DSOUTH@uoft02.utoledo.edu Fri Sep 28 05:29:41 1992 Date: 28 Sep 1992 09:29:41 -0400 (EDT) From: DSOUTH@uoft02.utoledo.edu Subject: Re: Public Domain Chemistry on Mac To: chemistry@ccl.net > I have been asked by a friend if their are any public >domain chemistry packages for the Macintosh that would be appropriate >for use in high school chemistry classes. Not being totally familiar >with what is available, I thought I'd ask the net. You can respond to >the net or to me personally. Thanks for your help. The best place to start looking is the anonymous ftp site at u-mich. shavenyak.css.itd.umich.edu 141.211.182.23 Log in as anonymous and then cd to /mac/misc/chemistry. There are lot s of educational programs (mostly hypercard stacks, including the excellent USD series) and even some programs useful in real research. Dale Southard dsouth@uoft02.utoledo.edu From jas@medinah.atc.ucarb.com Mon Sep 28 06:52:06 1992 Date: Mon, 28 Sep 1992 10:52:06 -0400 From: jas@medinah.atc.ucarb.com (Jack Smith) To: chemistry@ccl.net Subject: ?? Apology ?? Please ignore the apology posted earlier. I was able to head off the ill-posted message referred to, but then forgot to likewise head off the subsequent apology. So (quite red-faced by now), I apologize for any confusion. -- Jack Smith From SHAUN%JASON.DECNET@relay.the.net Fri Sep 28 08:16:11 1992 Date: 28 Sep 1992 14:16:11 -0600 (CST) From: "Shaun D. Black" Subject: Commercial postings To: chemistry@ccl.net Dear CCers, I've been giving the recent discussions pro/con on commercial postings some thought, and it occurred to me that I enjoyed the comp.chem list much more when there was a somewhat greater commercial traffic. My research entails, in part, computational analysis of proteins/enzymes. As we all know, this is a far less robust science than AMPAC, MOPAC, DMOL, GAUSSIAN, etc. when applied to small molecular systems. Thus, we biochemistry/ biophysics types are constantly looking for substantive enhancements to macromolecule-oriented software and, I guess, are more interested in commercial announcements, accordingly. I've also noticed that postings >from biochem/biophysics types have been very thin in recent months. Food for thought. Cheers! =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= = Shaun D. Black, PhD | Internet: shaun%jason.decnet@relay.the.net = = University of Texas | Bitnet: shaun%jason.decnet@thenic.bitnet = = Health Science Center | Phone: (903)877-2806 FAX: (903)877-7558 = = at Tyler | 8-) (Start every day with a smile...) = =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From dchin%emperor@harvard.harvard.edu Mon Sep 28 16:25:46 1992 Date: Mon, 28 Sep 92 16:25:53 -0400 From: dchin%emperor@harvard.harvard.edu (Donovan Chin) To: CHEMISTRY@oscsunb.ccl.net Subject: CDA news.. ....is appropriate for this list. When I was a graduate student in computational (polymer) chemistry, I found CDA news a valuable medium for well written articles in this field. There were (are) many leading experts in the field >from academic as well as industrial that contributed to CDA news. All dealed with theory and application and not with any self-promotion. Leading scientific sources from the major players of computational chemistry software companies were asked to contribute their methods for force field parameterization. An extremly valuable set of articles for those new to the field and to those who have been around. CDA news is to the written media what this mailing list is to the electronic media. Useful to all computational chemists. Now, back to the chemistry. Regards, Donovan =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=--=-=-=-=-=-=-=-= Donovan Chin Ph.d Phone: 617.496.6820 Fax: 617.495.9857 Harvard University e-mail dchin@emperor.harvard.edu Department of Chemistry 12 Oxford St. Cambridge, MA 02138, USA =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=--=-=-=-=-=-=-=-= From AHOLDER@VAX1.UMKC.EDU Mon Sep 28 16:33:17 1992 Date: 28 Sep 1992 15:33:02 -0500 (CDT) From: Andy Holder Subject: Semiempirical charges To: chemistry@ccl.net Thomas Cundari at Memphis State asked about charges with the semi- empirical methods and Doug Smith replied a few days ago. In gen- eral I agree with what Doug had to say in the case of nitrogen and PM3 vs. AM1. Also note that Brent Besler and Kennie Merz have prepared an ESP algorithm that fits into the semiempirical codes and also offers quite good results. Andy =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=