From toukie@zui.unizh.ch Mon Nov 21 05:13:31 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id EAA20278; Mon, 21 Nov 1994 04:34:01 -0500 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA02891; Mon, 21 Nov 94 10:33:59 +0100 X-Nupop-Charset: British Date: Mon, 21 Nov 1994 10:27:55 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <37676.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Bodor's log P calcn. method Dear Colleagues; I have recently been given to understand that Bodor's method for esti- mating log P values {J. Pharm. Sci. 81(3): 272-281 (1992)} has become commer- cially available. I would be most grateful to hear from people who are familiar with this programme, and especially with people who have had an op- portunity to compare the results obtained using Bodor's method with those obtained using other predictive software and experimental values. I thank all responders in advance for sharing their information with me. Yours sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich, Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From DAPPRICH@ps1515.chemie.uni-marburg.de Mon Nov 21 07:13:32 1994 Received: from Mailer.Uni-Marburg.DE for DAPPRICH@ps1515.chemie.uni-marburg.de by www.ccl.net (8.6.9/930601.1506) id GAA20952; Mon, 21 Nov 1994 06:46:31 -0500 Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA62591; Mon, 21 Nov 1994 12:46:30 +0100 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.13); Mon, 21 Nov 94 12:47:44 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.13); Mon, 21 Nov 94 12:47:12 GMT+2 To: chemistry@ccl.net From: "Stefan Dapprich" Date: Mon, 21 Nov 1994 12:47:04 MDT Subject: core hamiltonian in GAUSSIAN92 Priority: normal X-Mailer: WinPMail v1.0 (R1) Message-Id: <851D9BB0AE3@ps1515.chemie.uni-marburg.de> Dear netters, with the internal option iop(3/33=1), GAUSSIAN92 prints out the one electron integrals S, T, V and H[core] in the AO basis. Does anyone know why it is *not* possible to reproduce the HF energy, i.e. n/2 n/2 E = sum e(i) + sum sum sum c(ri)c(si)H[core](rs) + V[NN] i i r s gives a wrong result. However, if I use the matrix from a pseudopotential calculation, everthing works fine. All responses will be gratefully received. If anyone wants a summary let me know. Stefan ---------------------------------------- "to be or nut^H^H^H -- sh^Gt, how do I delete.^?^?^? Oh No Oh NO^D^D^D -- How do I get out of this thing anyway ^C^C ^C Kill it ^Z ^Z ^Z (mumble mumble) Bus error (core dumped) ---------------------------------------- Dipl. Chem. Stefan Dapprich Philipps-Universitaet Marburg AK Computerchemie Hans-Meerwein-Str. D-35032 Marburg GERMANY Phone: ++49-6421-28-5549 Fax: ++49-6421-28-2189 dapprich@ps1515.chemie.uni-marburg.de ---------------------------------------- From dok707@cvx12.inet.dkfz-heidelberg.de Mon Nov 21 10:13:35 1994 Received: from cvx12.inet.dkfz-heidelberg.de for dok707@cvx12.inet.dkfz-heidelberg.de by www.ccl.net (8.6.9/930601.1506) id JAA23057; Mon, 21 Nov 1994 09:51:06 -0500 Received: by cvx12.inet.dkfz-heidelberg.de id AA28563 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Mon, 21 Nov 1994 15:51:58 +0100 Date: Mon, 21 Nov 1994 15:51:58 +0100 From: Frank Herrmann Message-Id: <199411211451.AA28563@cvx12.inet.dkfz-heidelberg.de> To: paulo@chep101.uni-bielefeld.de Cc: CHEMISTRY@ccl.net In-Reply-To: Paulo Netz's message of Fri, 18 Nov 94 13:26:11 mez <9411181226.AA24221@hermes.hrz.uni-bielefeld.de> Subject: CCL:GROMOS torsion angles Hello, The first and fourth atom are not used to determine the dihedral angle type ( wildcards x and y in the parameter table ). There is only one term for each rotatable bond that seems to summarize all dihedral contributions. I think the dihedral angle value is determined by the IUPAC definition of the dihedral ( I am not sure and haven't found a hint in the manual ) IUPAC: \bibitem{iupac}IUPAC-IUB Commission on Biochemical Nomenclature. 1969: {\em Abbreviations and Symbols for the Description of the Conformation of Polypeptide Chains. Tentative Rules.} in: Biochemistry, Volume 9, Number 18, September 1, 1970. Hope this helps, -------------------------------------------------- Frank Herrmann, Dept. of Molecular Biophysics 0810 German Cancer Research Center Im Neuenheimer Feld 280, D-69120 Heidelberg Tel: (49) 6221-422336, FAX: (49) 6221-422333 email: F.Herrmann@dkfz-heidelberg.de From grzesb@asp.biogeo.uw.edu.pl Mon Nov 21 10:31:40 1994 Received: from asp.biogeo.uw.edu.pl for grzesb@asp.biogeo.uw.edu.pl by www.ccl.net (8.6.9/930601.1506) id JAA22855; Mon, 21 Nov 1994 09:37:54 -0500 Received: by asp.biogeo.uw.edu.pl (5.61/1.34) id AA26936; Mon, 21 Nov 94 15:41:23 +0100 Date: Mon, 21 Nov 94 15:41:23 +0100 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9411211441.AA26936@asp.biogeo.uw.edu.pl> To: CHEMISTRY@ccl.net Subject: Mulliken charges and basis sets Dear Netters, Maybe this is a very naive question, but .... I'd like to ask you Dear Quantum Chemists, how much charges from Mulliken population analysis can depend upon basis set ? Particular problem is that I and co-workes have calculated Mulliken charges using different programs using different basis sets eg. gaussian 6-31G** basis set ( in GAUSSIAN) and double numerical with polarization basis set (DNP in DMol). And of course we've got different Mulliken charges. (As we've expected and as it is well know that Mulliken charges depend on basis sets). But we've noticed that for some atoms differences are quite large. For example when a methyl group is bound to nitrogen atom changes are about 0.7-0.8 e (6-31G** : -0.188 [MP2] ;-0.193 [B3-LYP] and DNP: -0.962 [LDF]; -0.786 [NLDF]). more negative for numerical basis set. I'd like to ask especially about comparison between DNP and gaussian+diffusive basis sets, because as I know numerical basises are "more diffusive" than gaussian ones. (they have "good tails".) I'd like to add that we've also calculated ESP charges and they are O.K. (diferences less than 0.1 e), that means that electron density is calculated correctly. Any comments, references and hints would be nice. Thanks in advance for anyone who replies. If I get any useful information I'll summarize to the NET. Best wishes and have a nice week. Grzegorz Bakalarski Dept. of Biophys. UW & Interdisciplinary Centre for Modelling (ICM) Warsaw University Poland e-mail: grzesb@asp.biogeo.uw.edu.pl P.S. I would NOT like to start next World Chemistry War on which charges are the best. Just simple comparison. bye From MROZEK@Trurl.ch.uj.edu.pl Mon Nov 21 12:13:36 1994 Received: from if.uj.edu.pl for MROZEK@Trurl.ch.uj.edu.pl by www.ccl.net (8.6.9/930601.1506) id LAA25013; Mon, 21 Nov 1994 11:54:51 -0500 From: Received: from Trurl.ch.uj.edu.pl by if.uj.edu.pl (5.0/SMI-SVR4) id AA10626; Mon, 21 Nov 1994 17:55:44 +0100 Received: from TRURL/MAILQUEUE by Trurl.ch.uj.edu.pl (Mercury 1.13); Mon, 21 Nov 94 17:52:54 GMT+2 Received: from MAILQUEUE by TRURL (Mercury 1.13); Mon, 21 Nov 94 17:52:45 GMT+2 Organization: Faculty of Chemistry, UJ To: chemistry@ccl.net Date: Mon, 21 Nov 1994 17:52:41 MET+2 Subject: mopac 6.0 for os/2 and DEC ALPHA OSF/1 Priority: normal X-Mailer: Pegasus Mail v3.1 (R1a) Message-Id: <249B2845E0F@Trurl.ch.uj.edu.pl> content-length: 571 Dear Netters, The compiled code and instructions for MOPAC 6.0 for OS/2 and DEC Alpha under OSF/1 are available for anonymous ftp at: Trurl.ch.uj.edu.pl They are stored in thew directories: pub/mopac6/os2 and pub/mopac6/osf1 Best regards, Janusz Mrozek ==================================================== Janusz Mrozek, Department of Theoretical Chemistry & Department of Computational Methods in Chemistry Faculty of Chemistry, Jagiellonian University 3 R. Ingardena St. 30-060 Cracow, Poland ==================================================== From TOM@mdli.com Mon Nov 21 12:30:38 1994 Received: from iat.holonet.net for TOM@mdli.com by www.ccl.net (8.6.9/930601.1506) id LAA24987; Mon, 21 Nov 1994 11:50:07 -0500 Received: from jubal.mdli.com by iat.holonet.net (TOM@mdli.com) id IAA15899; Mon, 21 Nov 1994 08:49:06 -0800 Received: from gimli.mdli.com by jubal.mdli.com (AIX 3.2/UCB 5.64/9393.1) id AA27878; Mon, 21 Nov 1994 08:44:52 -0800 Received: from mdli.com by mdli.com (PMDF V4.3-10 #6626) id <01HJQH3DNF4W8YA6IG@mdli.com>; Mon, 21 Nov 1994 08:48:58 -0800 (PST) Date: Mon, 21 Nov 1994 08:48:58 -0800 (PST) From: Tom Moock x1301 Subject: Re: anothere inquiry from internet Cc: soperpd@nylone.es.dupont.com, chemistry@ccl.net Message-Id: <01HJQH3DNF4Y8YA6IG@mdli.com> X-Vms-To: GIMLI::OSMAN X-Vms-Cc: DOUG, IN%"soperpd@nylone.es.dupont.com", IN%"chemistry@ccl.net",TOM Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT In response to your question about 3D -> 2D conversion: I don't know of a program that takes 3d coordinates and returns a "2D" representation of it. It brings to mind some sort of 2D optimization, or flattening, of the structure, that still retains some of the original relative atom positions. However, there are programs that take a connection table, with NO coordinate info, and generates a 2D picture. Here at MDL we have a program called LAYOUT, although the demand for it has been light in the last several years. Daylight also has a program DEPICT that runs on smiles codes, and does a similar thing. There are a few other database products (Questel Darc) that do not store coordinates in their databases, but generate them upon retrieval. -Tom Moock MDL Info Sys From JT@IBM-B.RUTHERFORD.AC.UK Mon Nov 21 13:13:37 1994 Received: from phem3 for JT@IBM-B.RUTHERFORD.AC.UK by www.ccl.net (8.6.9/930601.1506) id MAA25744; Mon, 21 Nov 1994 12:58:30 -0500 Received: from UKACRL.BITNET (MAILER@UKACRL) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HJQQ0AX8PS8YF76F@phem3.acs.ohio-state.edu>; Mon, 21 Nov 1994 12:58:24 EST Received: from RL.IB by UKACRL.BITNET (Mailer R2.10 ptf000) with BSMTP id 5859; Mon, 21 Nov 94 17:57:34 GMT Received: from IB.RL.AC.UK (JT@RL.IB) by UK.AC.RL.IB (Mailer R2.10 ptf000) with BSMTP id 3182; Mon, 21 Nov 94 17:57:25 GMT Date: Mon, 21 Nov 1994 17:57:15 +0000 (GMT) From: Jonathan Tennyson Subject: Post doc available To: chemistry@ccl.net Message-id: <01HJQQ0AX8PU8YF76F@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT X-Delivery-Notice: SMTP MAIL FROM does not correspond to sender. Postdoctoral Research Associate in Theoretical Molecular Physics Department of Physics and Astronomy, UNIVERSITY COLLEGE LONDON An EPSRC funded Postdoctoral Research Assistantship in Theoretical Molecular Physics is available as part of the University College London rolling grant programme in Atomic, Molecular and Positron Physics. The post is to work with Prof Jonathan Tennyson (UCL) and Dr Lesley Morgan (Royal Holloway College) on low-energy electron-molecule collisions using the R-matrix method. The project would suit a candidate with a background in either atomic and molecular physics or quantum chemistry. An interest in programming for the new Cray T3D massively parallel computer in Edinburgh is desirable. The appointment would be on the Research Staff Scale 1A, currently \pounds 13,941 -- \pounds 20,953 p.a. plus \pounds 2134 London weighting. The position is available immediately and funds are available until the end of March 1996. An extension of the project has been applied for. Applicants should send a curriculum vitae, including the names of two referees, as soon as possible to Prof Jonathan Tennyson, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, (Phone: +(44) 71-380 7809, FAX +(44) 71-380 7145, e-mail: jt @ ib.rl.ac.uk) >from whom further information can be obtained. From young@slater.cem.msu.edu Mon Nov 21 14:13:40 1994 Received: from slater.cem.msu.edu for young@slater.cem.msu.edu by www.ccl.net (8.6.9/930601.1506) id NAA26166; Mon, 21 Nov 1994 13:38:34 -0500 Received: by slater.cem.msu.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA15543; Mon, 21 Nov 94 13:38:50 -0500 Date: Mon, 21 Nov 94 13:38:50 -0500 From: young@slater.cem.msu.edu (Dave Young) Message-Id: <9411211838.AA15543@slater.cem.msu.edu> To: chemistry@ccl.net Subject: mulliken populations Hello, There was a question about basis set dependence of the mulliken population analysis. Generally, the answer is that there is a basis set dependence and it is often very large. The arbitrary 50-50 split of overlap populations makes some sense for minimal basis sets and covalent compounds. For ionic compounds, 50-50 split should be suspect immediately. With difuse basis sets, the diffuse functions may be so far from the nucleus they are centered on that they are describing the other nuclei more than the one they are centered on. Somewhat better results are obtained with the Reid & Weinhold natural orbital analysis. Probably the least basis set dependent results come from the electrostatic analysis in which atomic charges are determined by a least squares fit to the electrostatic potential. Hope this helps. Dave Young young@slater.cem.msu.edu youngdc@msucem ----------------------------------------------------------------------- Atkinson's First Law of Computing Every last little thing about computers is very simple. There are just an awful lot of them to remember. TVA (Tom V. Atkinson) ----------------------------------------------------------------------- From bruce@dggin1.utmb.edu Mon Nov 21 15:13:43 1994 Received: from dggin1.utmb.edu for bruce@dggin1.utmb.edu by www.ccl.net (8.6.9/930601.1506) id OAA26715; Mon, 21 Nov 1994 14:17:38 -0500 Received: by dggin1.utmb.edu (931110.SGI/930416.SGI.AUTO) for CHEMISTRY@ccl.net id AA28387; Mon, 21 Nov 94 13:21:49 -0600 From: "Bruce A. Luxon" Message-Id: <9411211321.ZM28385@dggin1.utmb.edu> Date: Mon, 21 Nov 1994 13:21:42 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@ccl.net Subject: SGI POP Server Summary Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Thanks to all who responded to my request for a Mac <-> SGI POP server. For all those who requested a summary, here goes: o Did all this on an SGI Indigo XS24 R4000 with 48 Mb RAM running Irix 5.2. o Archie search on 'popper' returned numerous ftp sites. I downloaded version 1.831 from lilac.berkeley.edu/pub/pop/popper/ which is POP3. o Had to add -cckr to the CCflags in the Makefile. o Had to comment out line 125 (ie /* extern struct state _res; */) in pop_init.c so it would compile. o make install and make installdocs wouldn't work so I put the executable in /usr/etc and the man page in /usr/local/man/manl. Note that the man page isn't formatted so it requires Documenters Workbench on the SGI. o Made dir /usr/spool/mail which didn't exist. o Made links in /usr/spool/mail to the /var of the Mac users who have accounts on the Indigo (ie ln -s /usr/var/mail/bruce .bruce.pop) otherwise POP couldn't find them to deliver mail though they could send. o Turned off the -d switch cause it quickly trashes up the SYSlog file with all sorts of debugger chitchat. o Did a /etc/killall -HUP inetd to restart the daemon. o Otherwise followed all the other instructions in the README file. o Seems to work fine so far. Thanks to the following for their help: James Vincent (jjv5@retina.chem.psu.edu) Jie Yuan (yuan@nka1.med.uc.edu) Daniel H. Robertson (dhr@chem.iupui.edu) Bruce... -- *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* * Bruce A. Luxon, Ph.D * * Assistant Professor U * Dept. of Human Biological Chemistry & Genetics T * University of Texas Medical Branch M * Galveston, TX 77555 B * (409)747-0599; Fax (409)747-0714 * * bruce@dggin1.utmb.edu http://www.nmr.utmb.edu * *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* From bkarlak@ren.onyx-pharm.com Mon Nov 21 16:13:39 1994 Received: from iserver.onyx-pharm.com for bkarlak@ren.onyx-pharm.com by www.ccl.net (8.6.9/930601.1506) id PAA28985; Mon, 21 Nov 1994 15:56:02 -0500 Received: from ren.onyx-pharm.com by iserver.onyx-pharm.com (5.67/1.37) id AA25645; Mon, 21 Nov 94 12:55:54 -0800 Received: by ren.onyx-pharm.com (931110.SGI/921111.SGI.AUTO) for @iserver.onyx-pharm.com:CHEMISTRY@ccl.net id AA20833; Mon, 21 Nov 94 12:55:53 -0800 From: "Brian Karlak" Message-Id: <9411211255.ZM20831@ren.onyx-pharm.com> Date: Mon, 21 Nov 1994 12:55:51 -0800 In-Reply-To: Tom Moock x1301 "CCL:anothere inquiry from internet" (Nov 21, 8:48am) References: <01HJQH3DNF4Y8YA6IG@mdli.com> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@ccl.net Subject: Re: CCL:anothere inquiry from internet Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 I've found that dbtranslate, in Tripos' suite of Unity products, can perform the 3D -> 2D coordinate translation by translating the 3D structure into SMILES or SLN (which contain only connectivity info, thus stripping the coordinate info) and then translating that file into a sybmol, sybmol2 or maccs file. The double translation can be performed with a single Unix command and is very fast. Brian Karlak Onyx Pharmaceuticals From lrbu00@xd88.kodak.com Mon Nov 21 16:22:30 1994 Received: from Kodak.COM for lrbu00@xd88.kodak.com by www.ccl.net (8.6.9/930601.1506) id QAA29179; Mon, 21 Nov 1994 16:06:09 -0500 From: Received: from euler.kodak.com by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA02045; Mon, 21 Nov 94 16:06:02 -0500 Reply-To: lrbu00@xd88.kodak.com Received: from xd88.kodak.com by euler.kodak.com via SMTP (931110.SGI/931108.SGI.ANONFTP) for @kodakr.Kodak.COM:chemistry@ccl.net id AA11132; Mon, 21 Nov 94 16:01:19 -0500 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA18612; Mon, 21 Nov 1994 15:51:39 -0500 Date: Mon, 21 Nov 1994 15:51:39 -0500 Message-Id: <9411211551.ZM18866@xd88.kodak.com> X-Mailer: Z-Mail (3.0.0 15dec93) To: chemistry@ccl.net Subject: DEFECTIVE PENTIUM FPU'S Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 NETTERS: BEWARE OF FPU ERROR IN INTEL 60 AND 90 MHZ PENTIUM CHIPS: THE FOLLOWING EXPRESSION GIVES A GRIEVOUSLY INCORRECT ANSWER: Z=X-(X/Y)*Y = 256, FOR X=4195835 AND Y=3145727. OBVIOUSLY THE CORRECT ANSWER IS EXACTLY 0, WITHIN ROUND-OFF ERROR. NOW WHAT? COMPUTE STATISTICAL PROBABILITIES OF ERRORS IN COMPUTED RESULTS? INTEL HAS JUST TOLD ME ON THE PHONE THEY DO NOT CONSIDER THIS A PROBLEM. THEY SAY THEY HAVE KNOWN ABOUT IT SINCE LAST JUNE. REGARDS -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- From feng@london.ks.uiuc.edu Mon Nov 21 16:30:04 1994 Received: from london.ks.uiuc.edu for feng@london.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id PAA28742; Mon, 21 Nov 1994 15:48:25 -0500 Received: from leipzig.ks.uiuc.edu by london.ks.uiuc.edu with SMTP (1.38.193.5/16.2) id AA12450; Mon, 21 Nov 1994 14:51:01 -0600 From: Zhou Feng Message-Id: <9411212051.AA12450@london.ks.uiuc.edu> Received: by leipzig.ks.uiuc.edu (NX5.67d/NX3.0X) id AA08100; Mon, 21 Nov 94 14:52:05 -0600 Date: Mon, 21 Nov 94 14:52:05 -0600 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@ccl.net Subject: solvation energy data for phospholipid Reply-To: feng@london.ks.uiuc.edu Hello there: Anyone can tell me where to find the experimental data on lipid solvation energies? For example, the solvation energy for different head groups, the phosphatidyl group, the choline or ethanalmine group, etc. I don't know whether such data actually exists? My own study is a theoretical one, I am calculating the solvation energies using free energy perturbation for lipids in a protein-membrane system. It would be nice to have something real to compare to. Anybody interested in similar topics or doing similar simulations? I would be interested in exchanging some results and ideas. --- Feng Zhou +-------------------------------------------------------------------- |Theoretical Biophysics feng@lisboa.ks.uiuc.edu |University of Illinois Tel: (217)-244-1612 |3121 Beckman Institute Fax: (217)-244-6078 |405 N Mathews, Urbana, IL61801 NeXTmail Ok +-------------------------------------------------------------------- From pat@mercury.aichem.arizona.edu Mon Nov 21 17:13:40 1994 Received: from mercury.aichem.arizona.edu for pat@mercury.aichem.arizona.edu by www.ccl.net (8.6.9/930601.1506) id QAA00298; Mon, 21 Nov 1994 16:49:12 -0500 Received: by mercury.aichem.arizona.edu (5.65/DEC-Ultrix/4.3) id AA26114; Mon, 21 Nov 1994 14:47:25 -0700 Date: Mon, 21 Nov 1994 14:41:40 -0700 (MST) From: Pat Walters Subject: Re: CCL:Introducing CXF - Chemical eXchange Format To: Tom Steckert Cc: chemistry@ccl.net In-Reply-To: <9411181048.AA13548@cas.org> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 18 Nov 1994, Tom Steckert wrote: > For more information, interested users should contact Thomas Steckert or > Joseph Mockus at (614) 447-3600. Internet addresses are: tsteckert@cas.org > and jmockus@cas.org. Questions and comments also are welcome. The > specification is available via anonymous ftp from info.cas.org, directory > pub/cxf. Dr. Steckert, As the author of Babel, a widely used freeware program for translating between about 50 file formats commonly used in molecular modeling I would be extremely interested in hearing more about CXF. Thanks, Pat _________________________________________________________________________ W. Patrick Walters pat@mercury.aichem.arizona.edu Graduate Student Laboratory for Artificial Intelligence in Chemistry * Dept of Chemistry * * * University of Arizona, Tucson AZ 85721 * * * Voice : 602-621-6334 FAX : 602-621-8407 *** "At least it's a dry heat" * _______________________________________________________*__________________ From djh@ccl.net Mon Nov 21 17:21:31 1994 Received: from xipe.ccl.net for djh@ccl.net by www.ccl.net (8.6.9/930601.1506) id QAA00286; Mon, 21 Nov 1994 16:48:43 -0500 From: David Heisterberg Received: for djh@ccl.net by xipe.ccl.net (8.6.9/920428.1525) id QAA00438; Mon, 21 Nov 1994 16:48:41 -0500 Date: Mon, 21 Nov 1994 16:48:41 -0500 Message-Id: <199411212148.QAA00438@xipe.ccl.net> To: lrbu00@xd88.kodak.com Subject: Re: CCL:DEFECTIVE PENTIUM FPU'S Cc: chemistry@ccl.net Content-Length: 1349 >NOW WHAT? COMPUTE STATISTICAL PROBABILITIES OF ERRORS IN COMPUTED RESULTS? Tim Coe at Vitesse Semiconductor has done just that. He's posted a very detailed description of the problem in the comp.arch.arithmetic news group. For the likelyhood of running into this bug he says that needs clearing is that this is an extended precision problem. This bug hits between 50 and 2000 single precision dividend divisor pairs (out of a total of 64 trillion.) His analysis shows that the probability of getting a relative error greater than 1e-5 is 3e-12, of less than 1e-5, 6e-12. As to when this error occurs Examination of the above divide failures reveals that both the dividend and divisor are integers minus small deltas. Also notable is the induced error is roughly delta^(2/3). The integers in the divisors are actually >INTEL HAS JUST TOLD ME ON THE PHONE THEY DO NOT CONSIDER THIS A PROBLEM. THEY >SAY THEY HAVE KNOWN ABOUT IT SINCE LAST JUNE. It's supposed to have been fixed, but there are no markings on the chips to distinguish the good ones. The test John McKelvey posted will do the trick, though. -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby) From nravi@oyster.chem.wesleyan.edu Mon Nov 21 20:13:41 1994 Received: from rose.chem.wesleyan.edu for nravi@oyster.chem.wesleyan.edu by www.ccl.net (8.6.9/930601.1506) id TAA02337; Mon, 21 Nov 1994 19:13:41 -0500 Received: from oyster.chem.wesleyan.edu by rose.chem.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA23828; Mon, 21 Nov 1994 19:07:54 -0500 Received: by oyster (NX5.67d/NX3.0S) id AA03341; Mon, 21 Nov 94 19:13:22 -0500 Date: Mon, 21 Nov 94 19:13:22 -0500 From: Ravindrakumar Nadarajah Message-Id: <9411220013.AA03341@oyster> To: chemistry@ccl.net Subject: CCL:NEW MEMBERSHIP Cc: nravi@rose.chem.wesleyan.edu Hello administrator, I am a graduate student at wesleyan university. I wish to enroll in your discussion group. My e-mail address is nravi@oyster.chem.wesleyan.edu Thanks in advance, - N.Ravi From jin@isotope.ch.ntu.edu.tw Mon Nov 21 23:13:44 1994 Received: from isotope.ch.ntu.edu.tw for jin@isotope.ch.ntu.edu.tw by www.ccl.net (8.6.9/930601.1506) id XAA04423; Mon, 21 Nov 1994 23:12:49 -0500 From: Received: by isotope.ch.ntu.edu.tw; id AA06018; Tue, 22 Nov 1994 12:12:01 +0800 Message-Id: <9411220412.AA06018@isotope.ch.ntu.edu.tw> To: chemistry@ccl.net Subject: program for calculating nuclear shielding Date: Tue, 22 Nov 94 12:11:59 +0800 X-Mts: smtp Hi, I'm looking for information on the program for calculating nuclear shielding by means of the CNDO or INDO method. Any pointers, would be much appreciated. Please reply to my email address at jin@isotope.ch.ntu.edu.tw. Thanks, Bih-Yaw Jin