From BAELL@mel.dah.csiro.au Wed Aug 31 03:42:35 1994 Received: from dahsun.mel.dah.csiro.au for BAELL@mel.dah.csiro.au by www.ccl.net (8.6.9/930601.1506) id DAA14058; Wed, 31 Aug 1994 03:41:10 -0400 Received: from mhs.mel.dah.CSIRO.AU by dahsun.mel.dah.csiro.au with SMTP id AA19852 (5.67a/IDA-1.5 for <@dahsun.mel.dah.csiro.au:chemistry@ccl.net>); Wed, 31 Aug 1994 17:43:14 +1000 Message-Id: <199408310743.AA19852@dahsun.mel.dah.csiro.au> From: BAELL@mel.dah.csiro.au (Jonathan Baell) To: chemistry@ccl.net (chemnet) Subject: vancomycin.MOL2 Date: Wed, 31 Aug 94 17:31 Does anyone have the biologically active conformation of vancomycin willing/available to ftp to my SGI machine in sybyl .MOL2 format? Even better would be its complex with d-Ala peptides. Here's hoping Jonathan Baell From WITTNEBEN@DECUS.DECUS.DE Wed Aug 31 08:42:33 1994 Received: from DECUS.DECUS.DE for WITTNEBEN@DECUS.DECUS.DE by www.ccl.net (8.6.9/930601.1506) id HAA15766; Wed, 31 Aug 1994 07:42:54 -0400 From: Date: Wed, 31 Aug 1994 13:44:59 +0300 (CET-DST) To: chemistry@ccl.net Message-Id: <940831134459.2ded@DECUS.DECUS.DE> Subject: CCL:Recommandation for Colour Printer Hello Netters, can anybody recommend a good quality sublimation colour printer with postscript level 2 emulation and ethernet interface. The printer shall be used for screen dumps and spooled output from SGI-workstations. Best regards, Helmut Wittneben From burkhart@rds325.goodyear.com Wed Aug 31 09:42:51 1994 Received: from goodyear.com for burkhart@rds325.goodyear.com by www.ccl.net (8.6.9/930601.1506) id JAA17264; Wed, 31 Aug 1994 09:00:32 -0400 Received: from rds325 (rds325.goodyear.com) by goodyear.com (4.1/SMI-4.1) id AA15630; Wed, 31 Aug 94 09:00:29 EDT Received: by rds325 (931110.SGI/911001.SGI) for @goodyear:chemistry@ccl.net id AA14076; Wed, 31 Aug 94 09:00:27 -0400 From: "Craig W. Burkhart" Message-Id: <9408310900.ZM14074@rds325> Date: Wed, 31 Aug 1994 09:00:21 -0400 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: A Personal Tribute to Linus Pauling Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 I did not have the fortune to know Linus Pauling personally, but two things that he did in his life touched me, and charted out a good part of my future career. In 1973 Linus Pauling gave a lecture at Marietta College (Marietta, OH). I was an impressionable high school senior, as most are, just in the midst of final preparations for my SAT examinations. On the day of my SAT exam, Linus gave a rousing lecture at the college. It was not on his past accomplishments (which are legion), but rather on the personal responsibility of scientists towards mankind. This was stunning to me -- a man of Pauling's stature was not interested in his past accomplishments but rather setting the course for a new generation of scientists. At the time, I was still undecided whether I should study physics, chemistry or mathematics. Well, he came at the right place and the right time. After listening to him, I basically decided to study chemistry. It is a decision I have never regretted. From mizan@engin.umich.edu Wed Aug 31 10:42:38 1994 Received: from rz.engin.umich.edu for mizan@engin.umich.edu by www.ccl.net (8.6.9/930601.1506) id KAA19241; Wed, 31 Aug 1994 10:27:23 -0400 Received: (mizan@localhost) by rz.engin.umich.edu (8.6.8/8.6.4) id KAA25101 for CHEMISTRY@ccl.net; Wed, 31 Aug 1994 10:27:23 -0400 Date: Wed, 31 Aug 1994 10:27:23 -0400 From: "Tahmid I. Mizan" Message-Id: <199408311427.KAA25101@rz.engin.umich.edu> To: CHEMISTRY@ccl.net Subject: bibliography styles Hi, Does anybody know where I could get bibliography style files ( *.bst) suitable for use with BIBTEX/LATEX that gives the correct format for J. Chem. Phys. or J. Phys. Chem. Thanks Tahmid Mizan From bozellj@tcplink.nrel.gov Wed Aug 31 10:44:03 1994 Received: from nrel.nrel.gov for bozellj@tcplink.nrel.gov by www.ccl.net (8.6.9/930601.1506) id JAA18311; Wed, 31 Aug 1994 09:50:17 -0400 From: Received: from tcplink.nrel.gov by nrel.nrel.gov (5.0/SMI-SVR4) id AA29788; Wed, 31 Aug 1994 07:47:59 -0600 Received: from cc:Mail by tcplink.nrel.gov id AA778344568; Wed, 31 Aug 94 07:51:45 mst Date: Wed, 31 Aug 94 07:51:45 mst Encoding: 19 Text Message-Id: <9407317783.AA778344568@tcplink.nrel.gov> To: chemistry@ccl.net, orgchem@extreme.chem.rpi.edu Subject: Relative carbonium ion stability content-length: 569 Dear netters, We are in need of information regarding the relative stability of several different carbocations. Specifically, we would like to know more about the relative stability of a benzylic cation in comparison to the CH3C(OCH3)2 and the PhC(OCH3)2 cation. Is anyone aware of work related to this question? Reviews? Compilations of carbocation stabilities? Relevant calculational work? Any help would be greatly appreciated. If there is interest, a summary will be posted. Thanks Joe Bozell Senior Chemist National Renewable Energy Lab Golden, CO From shj@poppy.nci.nih.gov Wed Aug 31 10:44:54 1994 Received: from helix.nih.gov for shj@poppy.nci.nih.gov by www.ccl.net (8.6.9/930601.1506) id JAA18608; Wed, 31 Aug 1994 09:55:00 -0400 Received: from poppy.nci.nih.gov by helix.nih.gov (940715.SGI.52/1.35(m-sg-1.0)) id AA01696; Wed, 31 Aug 94 09:54:58 -0400 Received: by poppy.nci.nih.gov (920330.SGI/920502.SGI) for @helix.nih.gov:chemistry@ccl.net id AA02882; Wed, 31 Aug 94 09:54:39 -0400 Date: Wed, 31 Aug 94 09:54:39 -0400 From: shj@poppy.nci.nih.gov (sun-hee jung) Message-Id: <9408311354.AA02882@poppy.nci.nih.gov> To: chemistry@ccl.net, shj@poppy.nci.nih.gov Subject: question about poly d(AT) and poly d(A).poly d(T) Hi, Netters ! I'd appreciate greatly to know about references or findings regarding structures, solvation or other properties about poly d(AT) and poly d(A).poly d(T) forms of DNA from either Molecular Dynamics simulation, or experimental data. I'm particularly interested in the differences between the two forms. Please forward the answer directly to me, which appears to be a better way. If there's request, I'll post a summary. Thank you very much for your reply. Cheers, ******************************************************** Sun-Hee Jung Lab. Mol. Modeling, LMB, NCI, NIH tel) 301-402-0436, 0437 Blg. 37, Rm 4B14 fax) 301-402-1344 Bethesda, MD 20892 email) shj@helix.nih.gov ******************************************************** From A419AMB%HASARA11.BITNET@phem3.acs.ohio-state.edu Wed Aug 31 11:42:36 1994 Received: from phem3 for A419AMB%HASARA11.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.9/930601.1506) id KAA19734; Wed, 31 Aug 1994 10:45:53 -0400 Received: from HASARA11.BITNET (MAILER@HASARA11) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HGK1GL37XS962PMO@phem3.acs.ohio-state.edu>; Wed, 31 Aug 1994 10:45:47 EDT Received: from HASARA11.BITNET (NJE origin A419AMB@HASARA11) by HASARA11.BITNET (LMail V1.2a/1.8a) with BSMTP id 0646; Wed, 31 Aug 1994 16:43:52 +0100 Date: Wed, 31 Aug 1994 16:37:44 +0100 (CET) From: Fred Brouwer Subject: exp. dipole moments of acetates and ethers To: "comp.chem.list" Message-id: <01HGK1GL37XU962PMO@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT X-Acknowledge-To: dear netters, it is much easier nowadays to calculate things than to find hard experimental data in the literature... Who can point me to experimental dipole moments of simple alkyl acetates and ethers ? Thanks for your help. dr. A.M. Brouwer Laboratory of Organic Chemistry , University of Amsterdam Nieuwe Achtergracht 129 , 1018 WS AMSTERDAM , The Netherlands e-mail brouwer@sara.nl or fred@org.chem.uva.nl From toni@athe.wustl.edu Wed Aug 31 12:08:26 1994 Received: from wugate.wustl.edu for toni@athe.wustl.edu by www.ccl.net (8.6.9/930601.1506) id MAA22239; Wed, 31 Aug 1994 12:08:26 -0400 Received: by wugate.wustl.edu (5.67b/WUSTL-0.3) with SMTP id AA28007; Wed, 31 Aug 1994 11:08:25 -0500 Received: by athe.WUStL.EDU (8.6.9/SMI-SVR4) id LAA26945; Wed, 31 Aug 1994 11:08:24 -0500 Date: Wed, 31 Aug 1994 11:08:24 -0500 From: toni@athe.wustl.edu (Toni Kazic) Message-Id: <199408311608.LAA26945@athe.WUStL.EDU> To: mizan@engin.umich.edu Cc: CHEMISTRY@ccl.net In-Reply-To: <199408311427.KAA25101@rz.engin.umich.edu> (mizan@engin.umich.edu) Subject: Re: CCL:bibliography styles Tahmid, I don't know how the format of these two compare to that required for the ACS Symposium series, but I have a .bst file for the latter you are welcome to. Toni Kazic From jamorskc@CHIMCN.UMontreal.CA Wed Aug 31 14:42:43 1994 Received: from condor.CC.UMontreal.CA for jamorskc@CHIMCN.UMontreal.CA by www.ccl.net (8.6.9/930601.1506) id NAA24219; Wed, 31 Aug 1994 13:48:20 -0400 Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA21926 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Wed, 31 Aug 1994 13:46:57 -0400 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA18220; Wed, 31 Aug 94 13:46:45 -0400 From: jamorskc@CHIMCN.UMontreal.CA (Jamorski Christine) Message-Id: <9408311746.AA18220@chims1.CHIMCN.UMontreal.CA> Subject: calculated electronic spectra To: CHEMISTRY@ccl.net Date: Wed, 31 Aug 1994 13:46:44 -0400 (EDT) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 191 Hello, We are looking for calculated electronic spectra of N2, CO, NH3, CH4, HF, H2O Any references will be appreciated. Thanks Christine Jamorski jamorskc@chims1.chimcn.umontreal.ca From szilagyi@indy.mars.vein.hu Wed Aug 31 14:45:32 1994 Received: from sztaki.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.6.9/930601.1506) id NAA24253; Wed, 31 Aug 1994 13:49:56 -0400 Received: by sztaki.hu with SMTP (5.67a8/SZTAKI-3.13) id cK15658; Wed, 31 Aug 1994 19:47:54 +0200 Received: by miat0.vein.hu with SMTP (5.61++/Vein-1.0) id AA13499; Wed, 31 Aug 94 19:53:01 +0200 Received: by indy.mars.vein.hu (931110.SGI/930416.SGI.AUTO) for @miat0.vein.hu:chemistry@ccl.net id AA02267; Wed, 31 Aug 94 19:52:52 +0200 From: "Robert K. Szilagyi" Message-Id: <9408311952.ZM2265@indy.mars.vein.hu> Date: Wed, 31 Aug 1994 19:52:46 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Steric effects Cc: szilagyi@indy.mars.vein.hu Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 X-Charset: US X-Char-Esc: 0 Dear Comp.-Chem.-List, could any one help me in QUANTITATIVE determination of steric effects. I have some alkyl and alkylidene ligands and I need their bulkiness, size, etc. quantitatively. I am hunting for softwares, algorithms and theories, too. If the answers will be valuable I will summarise for the list. Thanks in advance Rob -- ----------------------------------------------------------------------------- Robert K. Szilagyi University of Veszprem METMOD FF research fellow Dept. Org. Chem. L1 Email: szilagyi@miat0.vein.hu Veszprem, H-8201 L2 | R1 szilagyi@indy.mars.vein.hu Egyetem u. 10 >W=C< Phone: +36-(88)-422022/156 P.O.Box 158 L3 | R2 FAX: +36-(88)-426016 HUNGARY L4 ----------------------------------------------------------------------------- From eloranta@tukki.jyu.fi Wed Aug 31 14:46:42 1994 Received: from tukki.jyu.fi for eloranta@tukki.jyu.fi by www.ccl.net (8.6.9/930601.1506) id NAA24220; Wed, 31 Aug 1994 13:48:24 -0400 Received: by tukki.jyu.fi id AA16831 (5.67a/IDA-1.4.4 for chemistry@ccl.net); Wed, 31 Aug 1994 20:48:16 +0300 Date: Wed, 31 Aug 1994 20:48:16 +0300 From: Jussi Eloranta Message-Id: <199408311748.AA16831@tukki.jyu.fi> To: chemistry@ccl.net Subject: couple of g92 problems... Content-Length: 1042 Hi, I've couple of probelms with Gaussian 92. Maybe someone can help me... 1) Sometimes when optimizing molecules I get error messages saying that angles are not in allowed range. It appears that g92 can't handle situations where Z matrix angles flip should be reset so that they are in correct range. Is there any workaround on this? One thing that I thought was to put extra code to the places where it checks for Z matrix angles and flip them to the correct range (this is in utilnz.F). But this is kind of a hack... 2) When using some large basis sets I quite often get the following error termination message: One-electron integrals computed using PRISM. There are 110 eigenvalues of the overlap less than 1.0D-05 The smallest eigenvalue of the overlap matrix is -3.607D-15 0Aborting job ... overlap is not positive definite. Error termination in Lnk1e. Is this some kind of numerical rounding error that is causing this? Can I do anything to avoid this? Regards, Jussi Eloranta From szilagyi@indy.mars.vein.hu Wed Aug 31 14:47:33 1994 Received: from sztaki.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.6.9/930601.1506) id NAA24151; Wed, 31 Aug 1994 13:43:04 -0400 Received: by sztaki.hu with SMTP (5.67a8/SZTAKI-3.13) id FK15427; Wed, 31 Aug 1994 19:40:58 +0200 Received: by miat0.vein.hu with SMTP (5.61++/Vein-1.0) id AA13493; Wed, 31 Aug 94 19:46:04 +0200 Received: by indy.mars.vein.hu (931110.SGI/930416.SGI.AUTO) for @miat0.vein.hu:chemistry@ccl.net id AA02208; Wed, 31 Aug 94 19:45:56 +0200 From: "Robert K. Szilagyi" Message-Id: <9408311945.ZM2206@indy.mars.vein.hu> Date: Wed, 31 Aug 1994 19:45:49 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: METMOD1 force field announcement Cc: szilagyi@indy.mars.vein.hu Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 X-Charset: US X-Char-Esc: 0 Dear Netters, I would like to announce the new and revised version of METMOD1 molecular mechanical force field of catalytically active, pentacoordinated tungsta-carbenes. The description of this force field, the parameter files and some molecular structures were published in CCL archive, /pub/chemistry/data directory and reachable via electronically FTP, GOPHER and WWW. The more complete and precise description of METMOD1 and some guidelines to use it can be found in the following articles: Bencze L. and Szilagyi R.: J. Mol. Catal., 1992, 76, 145-156 Bencze L. and Szilagyi R.: J. Organometal. Chem., 1994, 465, 211-219 Bencze L. and Szilagyi R.: J. Mol. Catal., 1994, 90, 157-170 Bencze L. and Szilagyi R.: J. Organometal. Chem., 1994, 475, 183-192 Please do not hesitate to test it! Any feedback is greatly appreciated! Sincerelly Yours, Rob -- ----------------------------------------------------------------------------- Robert K. Szilagyi University of Veszprem METMOD FF research fellow Dept. Org. Chem. L1 Email: szilagyi@miat0.vein.hu Veszprem, H-8201 L2 | R1 szilagyi@indy.mars.vein.hu Egyetem u. 10 >W=C< Phone: +36-(88)-422022/156 P.O.Box 158 L3 | R2 FAX: +36-(88)-426016 HUNGARY L4 ----------------------------------------------------------------------------- From elewars@alchemy.chem.utoronto.ca Wed Aug 31 17:42:40 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id RAA28963; Wed, 31 Aug 1994 17:05:07 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id RAA05459 for chemistry@ccl.net; Wed, 31 Aug 1994 17:06:01 -0400 Date: Wed, 31 Aug 1994 17:06:01 -0400 From: "E. Lewars" Message-Id: <199408312106.RAA05459@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: A REPLY TO GAUSSIAN PROBLEMS (ANGLES ETC) QUERY eloranta@tukki.jyu.fi asked (1) about problems with angles of 180, and (2) jobs failing with large basis sets and some kind of error message For problem(2) you may heve to contact Gaussian. For the 180 problem there are two solutions. If you are are using Z-matrix input (which I think Gaussian wants you to; the progaram is oriented toward that, and some things won't work with Cartesian input) then the standard way to avoid your problem is to use a dummy atom, usually denoted X, in the Z-matrix so that a 180 angle never arises. Put X 1. (1.0 A) awat from some atom and make angle A-atomx-atomy = 90. Z-matrices are discussed in detail in Tim Clarke's *A Handbook of Computational Chemistry*,; see also Hehre et al *Ab Initio Molecular Orbital Theory* and Foresman and Frisch *Exploring Chemistry with Electronic Structure Methods". If you write your Z-mat. like C1 C2 C1 C2C1 H3 C1 H3C1 C2 A312 H4 C1 H4C1 C2 A412 H3 D4123 H5 C1 H5C1 C2 A512 H3 D5123 X6 C2 1. C1 90. H3 0. etc, etc, it will be less of a pain to interpret The other solution is to forget z-matrices and use Cartesians (x,y,z), if Gaussian will let you (there are some programs that won't even let you think of a Z-matrix0. --- Errol Lewars From javito@netcom.com Wed Aug 31 18:42:40 1994 Received: from netcom12.netcom.com for javito@netcom.com by www.ccl.net (8.6.9/930601.1506) id SAA00644; Wed, 31 Aug 1994 18:24:28 -0400 Received: by netcom12.netcom.com (8.6.8.1/Netcom) id PAA04870; Wed, 31 Aug 1994 15:24:54 -0700 From: javito@netcom.com (James Vito) Message-Id: <199408312224.PAA04870@netcom12.netcom.com> Subject: Organic Molecule Coordinates To: chemistry@ccl.net Date: Wed, 31 Aug 1994 15:24:53 -0700 (PDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 434 Hey Netters, Does anyone know of an anonymous ftp site that contains the coordinate data for organic molecules. The format is not too important, as I can convert to cartesian coords if need be. The molecules of interest are simple hydrocarbons (c1 - c50), along with common solvents and any compounds under 200 atoms. Acids, amines, alcohols, etc... would be of great interest. Jim Vito javito@netcom.com Thanks in advance.