From dino@eik.bme.hu Mon Jul 20 04:01:24 1998 Received: from goliat.eik.bme.hu (root@goliat.eik.bme.hu [152.66.250.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA28511 Mon, 20 Jul 1998 04:01:23 -0400 (EDT) Received: from localhost (dino@localhost [127.0.0.1]) by goliat.eik.bme.hu (8.8.8/8.8.8) with SMTP id KAA14972 for ; Mon, 20 Jul 1998 10:01:17 +0200 (MET DST) Date: Mon, 20 Jul 1998 10:01:16 +0200 (MET DST) From: SZIEBERTH Denes To: chemistry@www.ccl.net Subject: hyperfine coupling Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL -ers Calculated ESR hyperfine constants are sometimes reported in the literature in MHz, and sometimes in Gauss. Could someone tell me which is the more accepteble and how to convert between the two values? Denes Szieberth dino@goliat.eik.bme.hu From ca0013@stud.uni-wuppertal.de Mon Jul 20 04:12:11 1998 Received: from mailgate.urz.uni-wuppertal.de (mailgate.urz.uni-wuppertal.de [132.195.20.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA28541 Mon, 20 Jul 1998 04:12:06 -0400 (EDT) Received: from stud.uni-wuppertal.de (isdn81.dialin.uni-wuppertal.de [132.195.23.81]) by mailgate.urz.uni-wuppertal.de (8.8.8/8.8.8) with ESMTP id KAA08308 for ; Mon, 20 Jul 1998 10:12:00 +0200 (MDT) Message-ID: <35B2FD48.138CB144@stud.uni-wuppertal.de> Date: Mon, 20 Jul 1998 10:18:16 +0200 From: ca0013 Organization: tom X-Mailer: Mozilla 4.03 [en] (WinNT; I) MIME-Version: 1.0 To: ccl Subject: mopac-error-message Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello, I would like to know if someone heard of the mopac-error-massage *** UNABLE TO DETERMINE LAMDA IN FORMD *** MAX GRADIENT IS LESS THAN RCUT = 10.0 TAKING SIMPLE NR-STEP. The manual does not contain any information about it. tom ________________________________ Thomas Hinnen University Wuppertal FB 9 Organische Chemie Gaußstr. 20 D-42097 Wuppertal Tel.: 0202 / 74 05 63 e-mail: ca0013@uni-wuppertal.de _______________________________ From whobey@WPI.EDU Mon Jul 20 10:54:46 1998 Received: from smtp.WPI.EDU (root@smtp.WPI.EDU [130.215.24.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA00424 Mon, 20 Jul 1998 10:54:45 -0400 (EDT) Received: from bigwpi.WPI.EDU (root@bigwpi.WPI.EDU [130.215.24.56]) by smtp.WPI.EDU (8.9.1.Beta1/8.9.1.Beta1) with ESMTP id KAA07591; Mon, 20 Jul 1998 10:54:45 -0400 (EDT) Received: from localhost (localhost [127.0.0.1]) by bigwpi.WPI.EDU (8.9.0.Beta6/8.9.0.Beta6) with SMTP id KAA17953; Mon, 20 Jul 1998 10:54:44 -0400 Date: Mon, 20 Jul 1998 10:54:44 -0400 (EDT) From: William D Hobey To: Laurence Lavelle cc: chemistry@www.ccl.net Subject: Re: CCL:RasMol 2.6 In-Reply-To: <9807160606.AA03492@ewald.mbi.ucla.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Laurence: Try Eric Martz's rasmol site at http://www.umass.edu/microbio/rasmol Bill On Wed, 15 Jul 1998, Laurence Lavelle wrote: > Hi, > > I'm having some difficulty finding a copy of Raswin.hlp, the user manual > file for RasMol 2.6 > > Anyone got a copy? > > Thanks > Laurence > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: lavelle@mbi.ucla.edu > -- Original Sender From: Address: lavelle@mbi.ucla.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From davide@stinch10.csmtbo.mi.cnr.it Mon Jul 20 11:45:48 1998 Received: from stinch10.csmtbo.mi.cnr.it (stinch10.csmtbo.mi.cnr.it [155.253.8.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA01123 Mon, 20 Jul 1998 11:45:44 -0400 (EDT) Received: (from davide@localhost) by stinch10.csmtbo.mi.cnr.it (8.8.8/8.8.8) id RAA09298 for CHEMISTRY@www.ccl.net; Mon, 20 Jul 1998 17:14:41 +0200 (MDT) Date: Mon, 20 Jul 1998 17:14:41 +0200 (MDT) From: Davide Proserpio Message-Id: <199807201514.RAA09298@stinch10.csmtbo.mi.cnr.it> To: CHEMISTRY@www.ccl.net Subject: Gaussian expansion of Slater-type orbitals Dear Netters I am looking for a program that can input simple or double zeta slater type orbitals (the one used in extended Huckel calculations) and give be the best gaussian expansion (4, 6 or more functions). I know the paper by R.F. Stewart : J. Chem. Phys. , (52), 1969 , pp 431-438 and I would like to know if there is around a small routine with all the coefficent reported in the paper, that can be easily adapted to other programs. Thank you all. Davide M. Proserpio ------------------------------------------------------------------- Dr. Davide M. Proserpio Dipartimento di Chimica Strutturale e Stereochimica Inorganica Universita' di Milano, Via Venezian, 21 - 20133 Milano, Italy phone +39-2-70635120 fax 70635288 - davide@csmtbo.mi.cnr.it ------------------------------------------------------------------- From ghuber@chemcca10.ucsd.edu Mon Jul 20 14:47:52 1998 Received: from mailbox2.ucsd.edu (mailbox2.ucsd.edu [132.239.1.54]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA02077 Mon, 20 Jul 1998 14:47:51 -0400 (EDT) Received: from chemcca10.ucsd.edu (chemcca10.ucsd.edu [132.239.68.250]) by mailbox2.ucsd.edu (8.8.8AS/8.6.9) with SMTP id LAA08766 for <@ucsd.ucsd.edu:chemistry@www.ccl.net>; Mon, 20 Jul 1998 11:47:52 -0700 (PDT) Received: from localhost by chemcca10.ucsd.edu via SMTP (950413.SGI.8.6.12/931108.SGI.ANONFTP) for id LAA18210; Mon, 20 Jul 1998 11:47:48 -0700 Date: Mon, 20 Jul 1998 11:47:47 -0700 (PDT) From: Gary Huber To: chemistry@www.ccl.net Subject: C++ class library Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL-folks, I am pleased to announce the release of OOMPAA (Object-Oriented Model for Probing Assemblages of Atoms), a C++ class library for building molecular simulation software. Right now I just have the basic building blocks available, but more is coming soon. C++ is no longer a dirty word in the field of number-crunching. With a good compiler, I've gotten my code built with OOMPAA to run as fast as the equivalent Fortran code on our workstations. You can find it at http://chemcca10.ucsd.edu/~oompaa/ Gary Huber From kynn@panix.com Mon Jul 20 18:02:00 1998 Received: from panix3.panix.com (pWig7tj+moNqoGR5Puxtn2GPM8FbJ8X6@panix3.panix.com [166.84.1.68]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA11291 Mon, 20 Jul 1998 18:01:55 -0400 (EDT) Received: (from kynn@localhost) by panix3.panix.com (8.8.5/8.8.8/PanixU1.4) id SAA21007; Mon, 20 Jul 1998 18:01:52 -0400 (EDT) Date: Mon, 20 Jul 1998 18:01:52 -0400 (EDT) Message-Id: <199807202201.SAA21007@panix3.panix.com> From: "Kynn O. Jones" To: chemistry@www.ccl.net Subject: RCS in scientific programming Dear CCL: For my research, I typically have several versions of any my code that I work with concurrently. (Each version, of course, perforsm a different task). The source files for these versions differ from each other in relatively minor ways, but yet substantially enough that it would be too confusing to merge them all into a single source and use preprocessor switches to differentiate among the various versions. Needless to say, it quickly becomes difficult to keep track of all these similar source files. I have heard repeatedly, both from scientific and "non-scientific" programmers that RCS is *the* tool to take care of this situation, but hard as I've tried, I've never managed to get RCS to work for me. I just made another attempt to adopt RCS, and it foundered miserably on RCS's inability to deal gracefully with many *concurrent* versions, which are, generally, not related "vertically" to each other, but rather "horizontally" (if this makes any sense). As far as I can understand, RCS will allow several, "non-vertically related" versions to be developed concurrently only through branching, which at every turn adds two version numbers per branching. So, for example, if I have 4 slightly different versions of my code, and I want to continue developing each of them independently, then RCS forces me to branch thrice, and name the four versions something like 1.1, 1.1.1.1, 1.1.1.1.1.1, 1.1.1.1.1.1.1.1. This gets silly very fast. (Or am I missing something?) I suppose that RCS was designed with a different user in mind, namely one who is working on one single project that advances mostly linearly, with only the occasional branch. I wonder how those who, like me, have several versions of their code floating around, all of which are current and active, manage to make RCS work for them. Alternatively, is there any other freely available source control software that would be more amenable to situations like mine? Lastly, I've considered getting hold of the source code for RCS and hacking it until I get something useful. Has anyone in the list attempted something like this? Many thanks in advance for your comments, KJ From shenkin@still3.chem.columbia.edu Mon Jul 20 19:17:27 1998 Received: from mailrelay1.cc.columbia.edu (cu41754@mailrelay1.cc.columbia.edu [128.59.35.143]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA11617 Mon, 20 Jul 1998 19:17:27 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailrelay1.cc.columbia.edu (8.8.5/8.8.5) with SMTP id TAA08041; Mon, 20 Jul 1998 19:17:28 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) id TAA20980; Mon, 20 Jul 1998 19:17:27 -0400 From: "Peter Shenkin" Message-Id: <9807201917.ZM20978@still3.chem.columbia.edu> Date: Mon, 20 Jul 1998 19:17:27 -0400 In-Reply-To: "Kynn O. Jones" "CCL:RCS in scientific programming" (Jul 20, 6:01pm) References: <199807202201.SAA21007@panix3.panix.com> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: "Kynn O. Jones" Subject: Re: CCL:RCS in scientific programming Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Jul 20, 6:01pm, Kynn O. Jones wrote: > Subject: CCL:RCS in scientific programming > For my research, I typically have several versions of any my code that > I work with concurrently. (Each version, of course, perforsm a > different task). The source files for these versions differ from each > other in relatively minor ways, but yet substantially enough that it > would be too confusing to merge them all into a single source and use > preprocessor switches to differentiate among the various versions. > > Needless to say, it quickly becomes difficult to keep track of all > these similar source files. I have heard repeatedly, both from > scientific and "non-scientific" programmers that RCS is *the* tool to > take care of this situation.... Hi, Kynn, I use RCS all the time. I am very familiar with it, and I think it is fair to say that it is not well-suited for what you describe. What most people do to maintain concurrent versions of "slightly different" codes is to either preprocess, or, if the diffs are too great for this, isolate the differences into as few routines as possible and keep them separate. For example, architecture-specific code might be kept in sgicode.c, aixcode.c, and so on. If the codes really perform different tasks, as you say (rather than being minor variants that depend on, say, machine architecture), most people would either keep them completely separate or else try to combine the parts that are the same into routines that all the tasks can use and then write separate procedures for the parts that are task-specific. -P. -- ************ "Yeah, but poverty can't buy happiness, either." ************* * Peter S. Shenkin; Chemistry, Columbia U.; 3000 Broadway, Mail Code 3153 * ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** *MacroModel WWW page: http://www.columbia.edu/cu/chemistry/mmod/mmod.html * From ross@cgl.ucsf.EDU Mon Jul 20 19:45:36 1998 Received: from socrates.cgl.ucsf.EDU (ross@socrates.cgl.ucsf.EDU [128.218.27.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA11762 Mon, 20 Jul 1998 19:45:35 -0400 (EDT) From: ross@cgl.ucsf.EDU Received: (from ross@localhost) by socrates.cgl.ucsf.EDU (8.8.6/GSC4.26) id QAA25426 for chemistry@www.ccl.net; Mon, 20 Jul 1998 16:45:37 -0700 (PDT) Date: Mon, 20 Jul 1998 16:45:37 -0700 (PDT) Message-Id: <199807202345.QAA25426@socrates.cgl.ucsf.EDU> To: chemistry@www.ccl.net Subject: Re: RCS in scientific programming The source files for these versions differ from each other in relatively minor ways, but yet substantially enough that it would be too confusing to merge them all into a single source and use preprocessor switches to differentiate among the various versions. Needless to say, it quickly becomes difficult to keep track of all these similar source files. I have heard repeatedly, both from scientific and "non-scientific" programmers that RCS is *the* tool to take care of this situation, but hard as I've tried, I've never managed to get RCS to work for me. I just made another attempt to adopt RCS, and it foundered miserably on RCS's inability to deal gracefully with many *concurrent* versions, which are, generally, not related "vertically" to each other, but rather "horizontally" (if this makes any sense). As far as I can understand, RCS will allow several, "non-vertically related" versions to be developed concurrently only through branching, which at every turn adds two version numbers per branching. So, for example, if I have 4 slightly different versions of my code, and I want to continue developing each of them independently, then RCS forces me to branch thrice, and name the four versions something like 1.1, 1.1.1.1, 1.1.1.1.1.1, 1.1.1.1.1.1.1.1. This gets silly very fast. (Or am I missing something?) CVS may be the answer - it runs on top of RCS and manages branching/merging for multiple developers; its command interface obviates the need for human tracking of version numbers. It may not handle the desired parallel versions though. Other desirable features of CVS: it works over networks; and the canonical version is pure RCS, i.e. no 'main' directory one can work in, just a CVS/RCS tree to check private copies out of and back into. And you can check in a whole tree w/ 1 cmd from anyplace ("cvs commit ../../mydir"). At the very least, I'd encourage all linearly-oriented RCS users to go to CVS. Bill Ross From chem@feldmann.nist.gov Mon Jul 20 20:54:42 1998 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA12011 Mon, 20 Jul 1998 20:54:42 -0400 (EDT) From: chem@feldmann.nist.gov Received: from feldmann.nist.gov (feldmann.nist.gov [129.6.178.78]) by email.nist.gov (8.8.8/8.8.8) with SMTP id UAA16029; Mon, 20 Jul 1998 20:49:44 -0400 (EDT) Received: from localhost by feldmann.nist.gov (SMI-8.6/SMI-SVR4) id UAA13061; Mon, 20 Jul 1998 20:46:39 -0400 Date: Mon, 20 Jul 1998 20:46:38 -0400 (EDT) To: lists , APPLSPEC@uga.cc.uga.edu, CHEMCHAT@UAFSYSB.UARK.EDU, CHEMIG@LIST.NIH.GOV, CHEMISTRY@www.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, ICS-L@UMDD.UMD.EDU, isisforum-l@mdli.com, listproc@msi.com, listserver@ic.ac.uk, mailbase@mailbase.ac.uk, molecular-dynamics-news@mailbase.ac.uk, NATODATA@CC1.KULEUVEN.AC.BE, pdb-l@pdb.pdb.bnl.gov Subject: ChemInt'98 conference Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII <<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>> ChemInt'98 - Chemistry and the Internet - will be held in Irvine, CA on September 12-15, 1998. For details, please look at the url: http://www.ijc.com/ci1/ <<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>> This conference will look into the current and future technologies and developments for chemistry using the internet. This meeting will gather together the leaders and innovators in developing Internet resources for chemists, leading to discussions of what future innovations and direction will bring to chemists. Chemists who use the Internet on a regular basis, webmasters and web developers for chemistry sites, and web publishers will benefit greatly from this conference. In addition, working chemists who want to learn from leaders in this high growth and high visibility area what the current and future value of the Internet will also find the conference of great value. Technical Sponsors: ACS CINF Division ACS COMP Division The Chemical Structure Association (CSA) Special Libraries Association (SLA) Chemistry Division Japan Asscoiation for International Chemical Information Speakers: Wendy Warr, Wendy Warr & Associates Barry Hardy, VEI Matt Hahn, MSI Mark J. Winter, University of Sheffield Henry Rzepa, Imperial College, London Joost Kircz, Elsevier Science, The Netherlands Michael Newman, Stanford University Peter Murray Rust, University of Nottingham Dave Weininger, Daylight Chemical Information Systems Nestor J. Zaluzec, Argonne National Labs In addition there are 10 contributed talks. See the program for details (www.ijc.com/ci1/) Computer facilities and internect access will be available at the meeting. 11 companies will also be exhibiting their chemistry/internet products at the meeting.