From nbbienia@cyf-kr.edu.pl Fri Nov 4 04:23:42 1994 Received: from nms for nbbienia@cyf-kr.edu.pl by www.ccl.net (8.6.9/930601.1506) id EAA17945; Fri, 4 Nov 1994 04:01:34 -0500 Received: from lfs.cyf-kr.edu.pl by nms (4.1/SMI-4.1) id AA23055; Fri, 4 Nov 94 10:02:48 +0100 Received: by lfs.cyf-kr.edu.pl (4.1/SMI-4.1) id AA12032; Fri, 4 Nov 94 09:57:36 +0100 Date: Fri, 4 Nov 1994 09:57:35 +0100 (MET) From: Leslaw Bieniasz Subject: Stoichiometric matrix To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Cracow, 4.11.94 Hi, I am looking for the literature in which I could find some good discussion and historical overview (references!) of the thing called "stoichiometric matrix". What I need is a comprehensive theoretical analysis of the properties of such matrices, especially with regard to the conclusions about the consistency of reaction networks, conservation properties of reacting systems, implications for reaction kinetics, which can be drawn from such matrices. I am also interested in any particular numerical techniques which might have been developed especially for the analysis of the stoichiometric matrices. The problem seems to be that the term is used in some papers but people do not give much references. I will welcome any hints and suggestions, directly to my address: nbbienia@cyf-kr.edu.pl L.Bieniasz From sauer@organik.uni-erlangen.de Fri Nov 4 04:30:42 1994 Received: from faui45.informatik.uni-erlangen.de for sauer@organik.uni-erlangen.de by www.ccl.net (8.6.9/930601.1506) id DAA17905; Fri, 4 Nov 1994 03:58:57 -0500 Received: from derioc1.organik.uni-erlangen.de by uni-erlangen.de with SMTP; id AA13550 (5.65c-6/7.3w-FAU); Fri, 4 Nov 1994 09:58:33 +0100 Received: by organik.uni-erlangen.de; id AA20954 (5.64/7.3n-FAU); Fri, 4 Nov 94 09:58:32 +0100 From: Wolfgang Sauer Message-Id: <9411040858.AA20954@derioc1.organik.uni-erlangen.de> Subject: Re: FF parameter database To: CHEMISTRY@ccl.net Date: Fri, 4 Nov 94 9:58:31 MET Cc: longshot@chem.duke.edu (Brad Isbister) In-Reply-To: <9411032035.AA11566@canada.chem.duke.edu>; from "Brad Isbister" at Nov 3, 94 3:35 pm X-Mailer: ELM [version 2.3 PL11] Brad Isbister wrote: > > ... > I've seen rumblings of "Does anyone(else) want to set up a database of > published AMBER parameters (or references to such)?" But I don't think > anyone has taken the plunge and volunteered. > ... > Since I sent the mail he is referring to, let me add a few comments: Apparently very little has been done in this direction, at least judging from the answers to my original query. Yes, I did volunteer, and yes, I am currently in the process of setting up the suggested database. However, since I am still working on a record structure that makes sense, it will take some more time till this will go on-line. Opening will be announced on this list, but if anybody wants to send any advice, suggestions or entries already, feel free. Nobody can think of everything and it will be easier to include ideas at the start than to have to change a (badly) working system. Plans at the moment are to support AMBER, GROMOS and COSMIC. The service should be available on the WWW, but since our (CCC) server will not go public before December (or even later), it may start mail-based. So much for now; looking forward to tell you more soon :-) Wolfgang. --- +======================================+=====================================+ | Wolfgang Sauer | | Computational Chemistry Centre | Institut fuer Organische Chemie I | | Naegelsbachstr. 25 | Henkestr. 42 | | D-91052 Erlangen, FRG | D-91054 Erlangen, FRG | | sauer@organik.uni-erlangen.de | | Tel.: +49/0 - 9131 - 87 - 960 | Tel.: +49/0 - 9131 - 85 - 2952 | | Fax: - 9611 | Fax: - 9132 | +======================================+=====================================+ | "You have to be three standard deviations away from a normal personality | | to like UNIX." Morris Jones (C&T) | +======================================+=====================================+ From theochem@ctc.com Fri Nov 4 08:23:39 1994 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.9/930601.1506) id IAA20473; Fri, 4 Nov 1994 08:19:46 -0500 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA01855; Fri, 4 Nov 1994 08:19:23 -0500 Received: by pauling.ctc.com (931110.SGI/930416.SGI.AUTO) for @server1.ctc.com:chemistry@ccl.net id AA03591; Fri, 4 Nov 94 08:22:06 -0500 From: theochem@ctc.com (Douglas Smith) Message-Id: <9411041322.AA03591@pauling.ctc.com> Subject: crystal structure needed - Zinc Phosphate Hydrate To: chemistry@ccl.net (Computational Chemistry List) Date: Fri, 4 Nov 1994 08:22:05 -0500 (EST) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 814 Originally I sent: > > I need to find the crystal structure coordinates for zinc phosphate and > iron zinc phosphate. If someone has them would they please mail them to > me? Thanks in advance. > Thank you to those who sent both references and the structure data. I am somewhat surprised that no hydrates were included, however. Can someone provide information on the dihydrates and tetrahydrates? I believe those are the only two pertinent hydrates. Again, thanks in advance. Doug -- Douglas A. Smith Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Stadnard Disclamur: All opinions, comments, mistakes, endorsements and odd noises are my own, not my employer's. "Tact is for weenies." From janrad@tiger.chem.uw.edu.pl Fri Nov 4 10:23:41 1994 Received: from tiger.chem.uw.edu.pl for janrad@tiger.chem.uw.edu.pl by www.ccl.net (8.6.9/930601.1506) id KAA22381; Fri, 4 Nov 1994 10:09:19 -0500 Received: by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA17087; Fri, 4 Nov 1994 16:09:08 +0100 Date: Fri, 4 Nov 1994 16:09:08 +0100 From: janrad@tiger.chem.uw.edu.pl (Jan Radomski) Message-Id: <9411041509.AA17087@tiger.chem.uw.edu.pl> To: chemistry@ccl.net Subject: Protein Data Bank on CD-ROM Cc: janrad@tiger.chem.uw.edu.pl --- Dear Netters, Springer-Verlag offers (in their 1/94 catalog) Protein Data Bank on CD-ROM. However, the version is August 1990, which seems to me rather old. Does any of you know of any more recent release? The cost for this one is DM 950,- and DM 470,- for academic use. Given rather difficult and slow connection to the Brookhaven Nat. Lab. ftp site we would be quite willing to have this resource installed somewhat closer. Regards, Jan Radomski From setlik@acsu.buffalo.edu Fri Nov 4 12:23:46 1994 Received: from lictor.acsu.buffalo.edu for setlik@acsu.buffalo.edu by www.ccl.net (8.6.9/930601.1506) id MAA24395; Fri, 4 Nov 1994 12:03:10 -0500 Received: (setlik@localhost) by lictor.acsu.buffalo.edu (8.6.8/8.6.4) id MAA18589 for CHEMISTRY@ccl.net; Fri, 4 Nov 1994 12:03:08 -0500 Date: Fri, 4 Nov 1994 12:03:08 -0500 From: "Robert F. Setlik" Message-Id: <199411041703.MAA18589@lictor.acsu.buffalo.edu> To: CHEMISTRY@ccl.net Subject: Postscript veiwers Content-Length: 237 Hi netters, Does anyone know of any programs (preferably public domain) that can display postscript files. I am looking for something like Pageview for Sun, but is X windows portable. Any responses would be appreciated. Rob Setlik From bennett@ubaclu.unibas.ch Fri Nov 4 13:23:43 1994 Received: from swiba9.unibas.ch for bennett@ubaclu.unibas.ch by www.ccl.net (8.6.9/930601.1506) id MAA25140; Fri, 4 Nov 1994 12:52:16 -0500 Received: from yogi.urz.unibas.ch by swiba9.unibas.ch with SMTP (PP); Fri, 4 Nov 1994 18:51:57 +0100 Received: from fib.chemie.unibas.ch. (fib.chemie.unibas.ch) by ubaclu.unibas.ch (PMDF V4.3-7 #7496) id <01HJ3BDMW95C8Y4X6P@ubaclu.unibas.ch>; Fri, 4 Nov 1994 18:51:50 +0100 Date: Fri, 04 Nov 1994 18:51:02 +0100 From: Frederick Bennett Subject: What is Molecular Modeling ? To: chemistry@ccl.net Message-id: X-Mailer: VersaTerm Link v1.1 Content-transfer-encoding: 7BIT Hello again, the subject of this posting may sound a little ridiculous at first thought, but what exactly what is molecular modeling? Ever since Tim Clark announced the conception of the new journal, " Journal of Molecular Modeling", I have had this discussion with several people. I know that most people would have no problem putting problems involving very large systems being studied by empirically based theoretical methods and such in the molecular modeling basket, but what about the other end ? For example, are ab initio studies on smaller systems (say > 20 atoms) regarded as molecular modeling. For that matter, would a diatomic be eligable for the subject of molecular modeling after all it is a molecule? I am not trying to play semantics, I actually considered making a contribution to J. Mol. Mod. but then when I thought about it a little more I just wondered if my paper fell within the subject boundaries. I look forward to any enlightenment on this subject. Regards Frederick Bennett. ====================================================== Papernet Address : Frederick R. Bennett Institute for Physical Chemistry Klingelbergstrasse 80 CH-4056 Basel Switzerland Mouthnet Address : [41]-(61)-267-3821 Internet Address : bennett@ubaclu.unibas.ch ====================================================== From hcj@ccl.net Fri Nov 4 14:23:46 1994 Received: from volvo.wavefun.com for hcj@ccl.net by www.ccl.net (8.6.9/930601.1506) id OAA26349; Fri, 4 Nov 1994 14:18:30 -0500 Received: from mazda.wavefun.com by volvo.wavefun.com via SMTP (931110.SGI/930416.SGI) for CHEMISTRY@ccl.net id AA24116; Fri, 4 Nov 94 11:17:59 -0800 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:CHEMISTRY@ccl.net id AA01510; Fri, 4 Nov 94 11:18:04 -0800 Date: Fri, 4 Nov 94 11:18:04 -0800 From: hcj@ccl.net (Harry C. Johnson) Message-Id: <9411041918.AA01510@mazda.wavefun.com> To: setlik@acsu.buffalo.edu Cc: CHEMISTRY@ccl.net In-Reply-To: <199411041703.MAA18589@lictor.acsu.buffalo.edu> (setlik@acsu.buffalo.edu) Subject: Re: CCL:Postscript veiwers Reply-To: hcj@wavefun.com >>>>> "Robert" == Robert F Setlik writes: Robert> Hi netters, Robert> Does anyone know of any programs (preferably public Robert> domain) that can display postscript files. I am looking Robert> for something like Pageview for Sun, but is X windows Robert> portable. Any responses would be appreciated. The combination of ghostscript and ghostview will accomplish what you want. Actually ghostscript will do so by itself, but it doesn't provide much functionality for viewing files. Ghostscript is a postscript conversion routine that will support X-windows as well as a multitude of other formats including many printers. Ghostview is a wrapper for ghostscript that provides a nice interface for viewing files. Both are GNU products and can be retrieved by ftp from prep.ai.mit.edu. Hope this helps! -Harry +--------------------------------------------------------------------+ |Harry C. Johnson | /--- ----\ /---/ ---\ ----- /---/ /| / | |Computational Chemist | \ / / / / / / / / / / | / | |Wavefunction Inc. | \ /---/ /---/ /---/ / /---/ / | / | |E-mail: hcj@wavefun.com|---/ / / / / \ / / / / |/ | +--------------------------------------------------------------------+ From steve@carbo.cc.binghamton.edu Fri Nov 4 15:25:00 1994 Received: from carbo.cc.binghamton.edu for steve@carbo.cc.binghamton.edu by www.ccl.net (8.6.9/930601.1506) id OAA26451; Fri, 4 Nov 1994 14:25:06 -0500 Received: by carbo.cc.binghamton.edu (931110.SGI/931108.SGI.ANONFTP) for chemistry@ccl.net id AA02241; Fri, 4 Nov 94 14:09:21 -0500 Date: Fri, 4 Nov 1994 14:04:42 -0500 (EST) From: Steven Schafer Subject: Mosaic site To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I recently posted a question regarding the addition of 3 3p orbitals to an oxygen in GAMESS. Within this post, I also announced the S.U.N.Y. Binghamton Chemistry Mosaic Site. Unfortunately the system drive that the server was on died the same day. Thus the new (temporary) address for our site is: http://carbo.cc.binghamton.edu:8080 Steven Schafer S.U.N.Y. Binghamton Chemistry Department Binghamton, New York From szeinfel@snfma1.if.usp.br Fri Nov 4 16:23:46 1994 Received: from snfma1.if.usp.br for szeinfel@snfma1.if.usp.br by www.ccl.net (8.6.9/930601.1506) id QAA28118; Fri, 4 Nov 1994 16:20:12 -0500 Received: (szeinfel@localhost) by snfma1.if.usp.br (8.6.8/8.6.4) id SAA19910; Fri, 4 Nov 1994 18:09:47 -0200 Date: Fri, 4 Nov 1994 18:09:45 -0200 (EDT) From: Rafael Iosef Najmanovich Szeinfeld {S To: "Robert F. Setlik" cc: CHEMISTRY@ccl.net Subject: Re: CCL:Postscript veiwers In-Reply-To: <199411041703.MAA18589@lictor.acsu.buffalo.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 4 Nov 1994, Robert F. Setlik wrote: > > Hi netters, > > Does anyone know of any programs (preferably public domain) that > can display postscript files. I am looking for something like Pageview > for Sun, but is X windows portable. Any responses would be appreciated. > > Rob Setlik > Hi Rob, I use one called ghostview in a sun workstation under X window. Certainly it's public domain but I don't know where you can find it. Let me know if you're interested then I talk to my system administrator. Sincerly yours, Rafael. *-----------------------------------------------------------------------------* * Rafael Iosef Najmanovich Szeinfeld |SMAIL: Depto. de Bioquimica - B10 INF.* * Dept. Biochemistry -Chemistry Inst. | Universidade de Sao Paulo * * Dept. Math. Physics -Physics Inst. | Av. Prof. Lineu Prestes 748 * * University of Sao Paulo | CEP 05508-900 * * E-MAIL : szeinfel@snfma1.if.usp.br | Sao Paulo - SP - Brazil * *-----------------------------------------------------------------------------* From YQIN@aardvark.ucs.uoknor.edu Fri Nov 4 17:23:48 1994 Received: from aardvark.ucs.uoknor.edu for YQIN@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.9/930601.1506) id QAA28584; Fri, 4 Nov 1994 16:54:27 -0500 From: Message-Id: <199411042154.QAA28584@www.ccl.net> Date: Fri, 4 Nov 94 15:54 CST Subject: Thank you all To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear netters: Thank you all for your valuable information and generous help. Now I got a lots of information and a lots of place to look at. Thank you all for your help. yue qin