From varnali@hamlin.cc.boun.edu.tr Tue Sep 16 04:24:33 1997 Received: from hamlin.cc.boun.edu.tr for varnali@hamlin.cc.boun.edu.tr by www.ccl.net (8.8.3/950822.1) id DAA08228; Tue, 16 Sep 1997 03:51:23 -0400 (EDT) Received: by hamlin.cc.boun.edu.tr (AIX 4.1/UCB 5.64/4.03) id AA64920; Tue, 16 Sep 1997 10:47:46 +0400 Date: Tue, 16 Sep 1997 10:47:45 +0400 (MEDT) From: "Doc.Dr.Tereza Varnali" X-Sender: varnali@hamlin.cc.boun.edu.tr To: Steven Bachrach Cc: computational chemistry list Subject: Re: CCL:ECCC-4 Abstract Dealine In-Reply-To: <341DB9C6.794B@smb.chem.niu.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLlers, I am interested to find a list of conferences for 1998. Does anybody know an adress for it? Thanks Tereza Varnali From b.howlin@surrey.ac.uk Tue Sep 16 04:35:19 1997 Received: from mailc.surrey.ac.uk for b.howlin@surrey.ac.uk by www.ccl.net (8.8.3/950822.1) id EAA08437; Tue, 16 Sep 1997 04:20:30 -0400 (EDT) Received: from chempcbjh.chem.surrey.ac.uk by mailc.surrey.ac.uk with SMTP (PP); Tue, 16 Sep 1997 09:20:28 +0100 Message-ID: <341E3CB9.55E1@surrey.ac.uk> Date: Tue, 16 Sep 1997 09:00:57 +0100 From: "Dr. Brendan James Howlin" Reply-To: b.howlin@surrey.ac.uk Organization: Chemistry Department, University of Surrey X-Mailer: Mozilla 3.0 (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Polymer Modelling Invitation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, I am acting as Guest Editor for the Journal, Polymer International and we want to produce a special issue devoted to molecular modelling of polymers. If you would like to submit a paper to this volume and I have not contacted you yet, then let me know. regards Brendan Howlin b.howlin@surrey.ac.uk From noertema@theochem.tu-muenchen.de Tue Sep 16 08:24:39 1997 Received: from theo110.theochem.tu-muenchen.de for noertema@theochem.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id IAA09451; Tue, 16 Sep 1997 08:03:07 -0400 (EDT) Received: by theo110.theochem.tu-muenchen.de (4.1/1.34) id AA21771; Tue, 16 Sep 97 14:03:05 +0200 Date: Tue, 16 Sep 97 14:03:05 +0200 From: noertema@theochem.tu-muenchen.de (Folke Noertemann) Message-Id: <9709161203.AA21771@theo110.theochem.tu-muenchen.de> To: chemistry@www.ccl.net Subject: initial hesse matrix Dear Colleagues, in order to set up an initial hesse matrix for geometry optimizations built up from a simple valence force field (see e.g. H.B.Schlegel, Theoret.Chim.Acta 66,333,(1984)) I have written a short routine that establishes valence coordinates from a given set of cartesian coordinates. Whether there is a bond or not between a pair of atoms is determined by a set of covalent radii and two parameters which I have taken from a piece of code written by T.A.Halgren ('NABOR'). Since I have no idea how old this piece of code might be, I would like to know if there is a standard set of covalent radii somewhere and perhaps also a standard rule which tells me if there is a bond between two atoms or not using these covalent radii. Thank you very much in advance, F.Noertemann Folke Noertemann Lehrstuhl f. Theoret. Chemie TU Muenchen Lichtenbergstr. 4 85474 Garching From bruno@antas.agraria.uniss.it Tue Sep 16 09:24:36 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id IAA09813; Tue, 16 Sep 1997 08:53:38 -0400 (EDT) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Tue, 16 Sep 97 14:54:44 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA78999; Tue, 16 Sep 97 14:53:12 +0200 Date: Tue, 16 Sep 1997 14:52:29 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Doc.Dr.Tereza Varnali" Cc: Steven Bachrach , computational chemistry list Subject: Re: CCL:ECCC-4 Abstract Dealine In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 16 Sep 1997, Doc.Dr.Tereza Varnali wrote: > Dear CCLlers, > I am interested to find a list of conferences for 1998. > Does anybody know an adress for it? > Thanks > Tereza Varnali > Dear Tereza, we hold a series of links to conference lists on our site at http://antas.agraria.uniss.it/conferences.html Hope it helps regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From jkl@ccl.net Tue Sep 16 10:24:35 1997 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.3/950822.1) id JAA10073; Tue, 16 Sep 1997 09:30:37 -0400 (EDT) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.6/950822.1) id JAA13319; Tue, 16 Sep 1997 09:30:35 -0400 (EDT) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id JAA01499; Tue, 16 Sep 1997 09:30:34 -0400 (EDT) Date: Tue, 16 Sep 1997 09:30:34 -0400 (EDT) Message-Id: <199709161330.JAA01499@krakow.ccl.net> To: varnali@boun.edu.tr Subject: List of conferences in CCL archives In-Reply-To: Mail from '"Doc.Dr.Tereza Varnali" ' dated: Tue, 16 Sep 1997 10:47:45 +0400 (MEDT) Cc: chemistry@www.ccl.net, jkl@ccl.net > Dear CCLlers, > I am interested to find a list of conferences for 1998. > Does anybody know an adress for it? > Thanks > Tereza Varnali The CCL Archives contain a list of conferences which I compile from announcements sent to me or the CCL. http://www.ccl.net/cca/info/conferencelist.html It also has job offers: http://www.ccl.net/cca/jobs/joblist.html and lots of other stuff. Jan Labanowski jkl@ccl.net From destack@unomaha.edu Tue Sep 16 14:24:38 1997 Received: from cwis.unomaha.edu for destack@unomaha.edu by www.ccl.net (8.8.3/950822.1) id NAA12207; Tue, 16 Sep 1997 13:52:57 -0400 (EDT) Received: from zinc.unomaha.edu (zinc.unomaha.edu [137.48.14.182]) by cwis.unomaha.edu (8.8.5/U.N.O) with SMTP id MAA27656 for ; Tue, 16 Sep 1997 12:52:56 -0500 Received: by zinc.unomaha.edu with Microsoft Mail id <01BCC29F.8476D460@zinc.unomaha.edu>; Tue, 16 Sep 1997 12:53:23 -0500 Message-ID: <01BCC29F.8476D460@zinc.unomaha.edu> From: "Douglas E. Stack" To: "'CHEMISTRY@www.ccl.net'" Subject: Mechanistic Organic Chemistry Books Date: Tue, 16 Sep 1997 12:53:22 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable CCLers, Can anyone recommend a good text on mechanistic organic chemistry that = contains the following: 1) a good review of thermodynamics, esp. as it relates to reaction = courses. 2) A detailed description of reaction courses, how they're presented and = perhaps mention of computational methods to obtain structures and = energies. 3) A presentation of the major classes of reaction types (e.g. = substitution, addition, etc.) using both traditional reaction diagrams, = as well as, computational methods used to examine classical reaction = mechanisms. Any suggestion would be welcome; thanks. Douglas E. Stack=09 Assistant Professor Department of Chemistry University of Nebraska at Omaha Omaha, NE 68182-0109 (402) 554-3647 (402) 544-3888 (fax) destack@unomaha.edu From johnL@proteus.co.uk Thu Sep 11 13:59:02 1997 Received: from petersgate.proteus.co.uk for johnL@proteus.co.uk by www.ccl.net (8.8.3/950822.1) id MAA19429; Thu, 11 Sep 1997 12:41:59 -0400 (EDT) Received: from Icthus.proteus.co.uk (Icthus [193.115.24.114]) by petersgate.proteus.co.uk (8.6.12/8.6.6) with ESMTP id RAA32340 for ; Thu, 11 Sep 1997 17:15:56 GMT From: "John Liebeschuetz" Message-Id: <9709111756.ZM13461@Shiloh> Date: Thu, 11 Sep 1997 17:56:27 +0100 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Electronic Parameters for substituted napthyl Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, I sent the following message to the list on the 2nd of September. Thank you to those people who replied with useful information. A summary follows. > > > Dear CCLers, > I have been developing a QSAR for a series of analogues containing a > substituted phenyl and I find that sigma_m/sigma_p contribute robustly to the > final model. Now I want to repeat the exercise with a related series of > substituted napthyl analogues. Does anyone know of references or a database > which contains lists of substituent sigma values appropriate to the various > possible substituent points on a 1- or 2-napthyl group ? Alternatively, can > anyone tell me how to estimate these sigma values from QM calcs. ? > Thanks in advance. I will be happy to summarise for the list. > > John ______________________________________________________________________________ On Sep 4, 10:47am, yvonne.c.martin@abbott.com wrote: > Subject: Hammett Parameters > Try looking at the Hansch & Leo 1995 or 6 book. > > (1) Hansch, C.; Leo, A.; Hoekman, D. Exploring QSAR: Hydrophobic, Electronic, > and Steric Constants; American Chemical Society: Washington DC, 1995, pp 348. > (2) Hansch, C.; Leo, A. Exploring QSAR: Fundamentals and Applications in > Chemistry and Biology; American Chemical Society: Washington DC, 1995, pp 557. > > The other choice is to go to CoMFA. Even AM1 charges at the appropriate atom > might be enough for a QSAR. > > (1) Kim, K. H.; Martin, Y. C., "Direct Prediction of Linear Free Energy > Substituent Effects from 3D Structures Using Comparative Molecular Field > Analysis. 1. Electronic Effects of Substituted Benzoic Acids," J. Org. Chem. > 1991, 56, 2723-2729. > (2) Kim, K. H.; Martin, Y. C., "Direct Prediction of Dissociation Constants > (pKa's) of Clonidine-like Imidazolines, 2-Substituted Imidazoles, and > 1-Methyl-2-substituted-imidazoles from 3D Structures Using a Comparative > Molecular Field Analysis (CoMFA) Approach," J. Med. Chem. 1991, 34, 2056-2060. > > > Yvonne Martin, Senior Project Leader > Computer Assisted Molecular Design Project > D-47E, AP10 2fl FON: (847)937-5362 > Abbott Laboratories FAX: (847)937-2625 > 100 Abbott Park Road yvonne.c.martin@abbott.com > Abbott Park, IL 60064-3500 >-- End of excerpt from yvonne.c.martin@abbott.com ________________________________________________________________________________ On Sep 4, 1:21pm, Durst, Gregory L. wrote: > Subject: RE: CCL: Electronic Parameters for substituted napthyl > Hello John! > How are you? It's been a long time since I've heard from you. I saw your > post to CCL about naphthyl sigma constants and thought I'd respond. I > did a quick search and found a paper concerning naphthanesulfonyl > chlorides and calculation of a few naphthyl sigma constants. I don't > know if this will help, but here it is... > > Perumal, S.; Selvaru, S.; Viswanathan, T. K.; Arumugam, N. "Linear free > energy relationship in the naphthalene system: kinetics of hydrolysis of > 4-substituted 1-naphthalenesulfonyl chlorides", Indian J. Chem., Sect. > A, 25A(5), (1986), 436-438. > > Also if you need to calc sigmas and have a *training set including some > naphthyls* check out: > P. Genix, H. Jullien, R. LeGoas, J. Chemom., 10(5-6), (1996), 631-636. > > I have also estimated sigmas, pKas using CoMFA...Ki Kim has published on > this... > K. Kim and Y. Martin, J. Org. Chem., 56, (1991), 2723-2729. > > The key to both of the above "calc" methods is the *training set*. If > you have no naphthyls in the training set...you're extrapolating...not > estimating...big difference! > > Regards, > Greg > >+---------------------------------------------------------------------+ > >| Gregory L. Durst Computational Chemistry | > >| phone: 317/337-3413 DowElanco R&D | > >| email: gdurst@dowelanco.com 9330 Zionsville Rd. 306/D2 | > >| Indianapolis, IN 46268 USA | > >+---------------------------------------------------------------------+ > > >-- End of excerpt from Durst, Gregory L. ___________________________________________________________________________ I also received a fax from Victoria Barclay of ACD Inc. which suggested that the Dewar-Grisdale method can be used to estimate sigma values for substituted napthyl groups (Dewar M.J.S., Grisdale P.J., (1962), J.Am.Chem.Soc., 84, 3539). The ACD program ACD/Sigma apparently uses a version of this method to calculate sigmas for a wide range of substituted polyaromatic systems. John -- John W. Liebeschuetz Ph.D. | johnl@proteus.co.uk Proteus Molecular Design Ltd. | Proteus House, | Tel: +44 (0)1625 500555 Lyme Green Business Park, | Fax: +44 (0)1625 500666 Macclesfield SK11 0JL, UK. | From ccl@www.ccl.net Fri Sep 12 02:23:37 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id CAA22230; Fri, 12 Sep 1997 02:15:23 -0400 (EDT) Received: from voxopm.minedu.fi for laaksone@csc.fi by bedrock.ccl.net (8.8.6/950822.1) id CAA15412; Fri, 12 Sep 1997 02:15:21 -0400 (EDT) Received: from laaksonen.csc.fi (laaksonen.csc.fi [193.166.1.75]) by voxopm.minedu.fi (8.8.5/8.8.5/CSC/SGI-2.59) with SMTP id JAA25538; Fri, 12 Sep 1997 09:13:57 +0300 (EET DST) Date: Fri, 12 Sep 1997 09:13:52 +0300 (GFT Daylight Time) From: Leif Laaksonen To: Tom Cundari cc: "E. Lewars" , chemistry@ccl.net Subject: Re: CCL:Re: CCL:RELATIVITY IN COMP CHEM In-Reply-To: Message-ID: X-X-Sender: laaksone@laaksonen.csc.fi MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Let me remind you all of the RTAM (Relativistic Theory of Atoms and Molecule) database at: http://www.csc.fi/lul/rtam/ The RTAM database contains the bibliography part of the two books "Relativistic Theory of Atoms and Molecules I-II" (Springer, Berlin, 1986 and 1993), (LNCh 41 and 60) as well as additional references, mainly later ones from 1993- onwards. The contents of the references are analyzed in the books. Regards, -leif laaksonen ------------------------------------------------------------------- Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From ccl@www.ccl.net Fri Sep 12 12:23:45 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA24143; Fri, 12 Sep 1997 11:49:50 -0400 (EDT) Received: from jason02.u.washington.edu for mathomps@u.washington.edu by bedrock.ccl.net (8.8.6/950822.1) id LAA02027; Fri, 12 Sep 1997 11:49:48 -0400 (EDT) Received: from saul3.u.washington.edu (mathomps@saul3.u.washington.edu [140.142.83.1]) by jason02.u.washington.edu (8.8.4+UW97.07/8.8.4+UW97.05) with ESMTP id IAA17574 for ; Fri, 12 Sep 1997 08:49:43 -0700 Received: (from mathomps@localhost) by saul3.u.washington.edu (8.8.4+UW97.07/8.8.4+UW97.04) id IAA14796 for chemistry@ccl.net; Fri, 12 Sep 1997 08:49:42 -0700 (PDT) Date: Fri, 12 Sep 1997 08:49:42 -0700 (PDT) From: Mark Thompson Message-Id: <199709121549.IAA14796@saul3.u.washington.edu> To: chemistry@ccl.net Subject: Argus: input file formats. I am looking to have Argus support other input file formats. I would like to get some feeling for a concensus on the most important formats to support. Current considerations: PDB and XYZ Any other suggestions? Mark Thompson From balducci@serine.phr.utexas.edu Fri Sep 12 14:42:08 1997 Received: from serine.phr.utexas.edu for balducci@serine.phr.utexas.edu by www.ccl.net (8.8.3/950822.1) id NAA24489; Fri, 12 Sep 1997 13:36:27 -0400 (EDT) Received: (from balducci@localhost) by serine.phr.utexas.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id MAA03108; Fri, 12 Sep 1997 12:36:23 -0500 From: "Renzo Balducci" Message-Id: <9709121236.ZM3106@serine.phr.utexas.edu> Date: Fri, 12 Sep 1997 12:36:22 -0500 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: NCI SMILES Database Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Sep 12, 11:34am, Wolf-Dietrich Ihlenfeldt wrote: > Subject: CCL:NCI SMILES Database > On Sep 9, 22:14, Ray Crawford wrote: > > Subject: CCL:Re: CCL:NCI SMILES Database > > > > All, > > > > Marc C. Nicklaus & Bruno Bienfait raised an interesting point... It is > > difficult to do string comparisons with SMILES... Does anyone know of any > > utilities available that can do this quickly and painlessly? > > > > Thanks, > > Ray Crawford > > The P&G Co. > > > > Sure. The CACTVS toolkit programs (which was used to create one of > the datasets) can read and compare SMILES-encoded structures. > > Note however that this is not a string-level comparison but > operates on the decoded structures. Therefore, it is several > magnitudes slower than simple string matching (but probably > still fast enough for most applications). > > The alternative is USMILES (Unique SMILES), a procedure > to generate a unique SMILES string, regardless of > the order of atoms in the structure etc. Unfortunately, as > far as I know, the precise mechanism to generate this > string is unpublished and proprietory to Daylight. > If I am wrong with this, I'd be interested in a reference. D. Weininger, A. Weininger, and J. L. Weininger "SMILES. 2. Algorithm for Generation of Unique SMILES Notation" J.Chem.Inf.Comput.Sci. (1989), 29, p.97-101 ---Renzo -- ------------------------------------------------------------------------ Renzo Balducci balducci@naphthyl.phr.utexas.edu Research Associate & System Manager balducci@vax.phr.utexas.edu College of Pharmacy Voice: (512) 471-8509 Univ. of Texas --- Austin, TX 78712 FAX: (512) 471-7474 ------------------------------------------------------------------------ "We are perhaps not far removed from the time when we shall be able to submit the bulk of chemical phenomena to calculation." Gay-Lussac (1808) ++++ stop the execution of Mumia Abu-Jamal ++++ ++++ if you agree copy these 3 sentences in your own sig ++++ ++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++ From mckelvey@kodakr.kodak.com Fri Sep 12 16:36:34 1997 Received: from kodakr.kodak.com for mckelvey@kodakr.kodak.com by www.ccl.net (8.8.3/950822.1) id PAA24902; Fri, 12 Sep 1997 15:53:23 -0400 (EDT) Received: from mail.rl.kodak.com by kodakr.kodak.com with SMTP id AA28254 (5.67b/IDA-1.5 for ); Fri, 12 Sep 1997 15:50:42 -0400 Received: from mozart.rl.kodak.com by mail.rl.kodak.com (8.8.3/1.1.10.5/17Jan97-0515PM) id QAA05724; Fri, 12 Sep 1997 16:04:19 -0400 (EDT) Received: from stomper (stomper.rl.kodak.com [150.220.76.39]) by mozart.rl.kodak.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id PAA02932; Fri, 12 Sep 1997 15:52:54 -0400 Message-Id: <3418AE21.3473@kodak.com> Date: Fri, 12 Sep 1997 03:51:13 +0100 From: John McKelvey Reply-To: mckelvey@kodakr.kodak.com Organization: Eastman Kodak Company X-Mailer: Mozilla 3.0 (WinNT; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Cc: mckelvey@kodakr.kodak.com Subject: [Fwd: Dallas ACS] Content-Type: multipart/mixed; boundary="------------258887341A7" This is a multi-part message in MIME format. --------------258887341A7 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit CCLER's: Sorry I left the Dallas/ACS Symposia list out of the previous listing! If you wish to participate, and you are encouraged to do so, please contact the respective Symposia chairs. If there is a doubt as to where your thoughts might fit, there are always the poster sessions on Monday and Tuesday evenings (brew included.) Please let us know if you are interested... John -- ************************************ * John McKelvey * * Imaging Research and Development * * Building 83 * * Research Laboratories * * Eastman Kodak Company * * Rochester, NY 14650-2216 * * (V)716-477-3335 * * (F)716-722-2327 * * (E)McKelvey@Kodak.COM * ************************************ --------------258887341A7 Content-Type: text/plain; charset=us-ascii; name="Dallas2.txt" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="Dallas2.txt" American Chemical Society Computers in Chemistry Division Dallas Meeting, March 29 - April 2, 1998 Program Chair: Dr. John McKelvey, B83 Research Labs, Eastman Kodak Company, Rochester, NY, 14650-2216; Voice: (716) 477-3335; Fax: (716) 722-2327; email: McKelvey@Kodak.com. If you are interested in presenting at Dallas, please contact one of the session chairs below. For all concerned four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 20, 1997 to respective session or symposium chairperson. . Computational Reaction Mechanisms - Dr. Timothy Clark, Chemie-Centrum des Institus fur Organische Chemie, Friedrich-Alesander-Universitaet, Erlhangen-Nuernberg, Naegelsbachstrasse 25, D-91052 Erlangen, GERMANY; voice: +49-9131-852948; fax: +49-9131-856565; email: clark@organik.uni-erlangen.de. . Compuational Chemisty on Organophosphorus Compounds - Dr. William E. White, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; voice: (410) 671-3058; fax: (410) 671-1912; email: wewhite@apgea.army.mil. . QSAR and Related Techniques - Dr. Curt Breneman, Department of Chemistry, Rensellaer Polytechnic University, Cogswell Lab, 110 8th St, Troy, NY; voice: (518) 276-2678; fax: (518)276-4045; email: brenec@rpi.edu. . Activity Prediction and Database Searching: A Synergistic Approach - Dr. Ajay Shah, Biosym Corporation, 9685 Scranton Road, San Diego, CA 92121-3752; fax: (619) 458-0136; email: avs@biosym.com. . Computational Methods in Catalysis - Dr. Donald Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455; voice: (612) 624-7555; fax: (612) 624-9390; email: mf12101@sc.msc.edu. . Diverse Perspectives in Chemical Diversity - Dr. Robert Pearlman, College of Pharmacy, University of Texas, Austin, Texas 78712; voice: (512) 471-3383; fax: (512) 471-7474; email: pearlman@vax.phr.utexas.edu. . Linear Scaling Quantum Mechnical Methods - Dr. Kenneth M. Merz Jr., Associate Professor of Chemistry, 152 Davey Laboratory, Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802; voice: (814) 865-3623; fax: (814) 863-8403; email: merz@retina.chem.psu.edu . General Computational Chemistry - Poster and/or Oral Sessions - Dr. John McKelvey, Research Laboratories, Building 83, Eastman Kodak Company, Rochester, NY 14650-2216; voice: (716) 477-3335; fax: (716) 722-2327; email: McKelvey@Kodak.com. --------------258887341A7-- From robert@pauli.utmb.edu Mon Sep 15 11:24:24 1997 Received: from nmr.utmb.edu for robert@pauli.utmb.edu by www.ccl.net (8.8.3/950822.1) id KAA03557; Mon, 15 Sep 1997 10:53:29 -0400 (EDT) Received: from pauli.utmb.edu by nmr.utmb.edu via SMTP (931110.SGI/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA04968; Mon, 15 Sep 97 10:39:16 -0600 Received: (from robert@localhost) by pauli.utmb.edu (950413.SUN.8.6.12/950213.SUN.AUTOCF) id JAA10069; Mon, 15 Sep 1997 09:52:10 -0500 From: "Robert Fraczkiewicz" Message-Id: <9709150952.ZM10067@pauli.utmb.edu> Date: Mon, 15 Sep 1997 09:52:10 -0500 In-Reply-To: Juan Frau "CCL:NMR program" (Sep 15, 1:50pm) References: <393*dqujfm0@PS.UIB.ES> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: , Juan Frau Subject: Re: CCL:NMR program Cc: werner@tocsy.utmb.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Sep 15, 1:50pm, Juan Frau wrote: > Subject: CCL:NMR program > HI everybody > > Does anybody have a list of programs able to perform a conformational > analysis using NMR data? > > I know some of these programs like AngleSEarch, CUPID, FANTOM, > but I would like to know the opinion of the users as well as about > these programs and another related to and the address where > we can get them? Dear Juan, You can get FANTOM (the best program for conformational analysis) from the following URL: http://www.scsb.utmb.edu/fantom/fm_home.html FANTOM is free for academic users. Best regards, Robert Fraczkiewicz University of Texas Medical Branch Galveston, TX 77555, USA > > Thanks in advance > > Juan Frau > > ********************************************************************** > From McAllister@unt.edu Tue Sep 16 18:24:40 1997 Received: from mercury.acs.unt.edu for McAllister@unt.edu by www.ccl.net (8.8.3/950822.1) id SAA13836; Tue, 16 Sep 1997 18:16:07 -0400 (EDT) Received: from jove.acs.unt.edu (6995@jove.acs.unt.edu [129.120.1.41]) by mercury.acs.unt.edu (8.8.5/8.8.5) with ESMTP id RAA02092 for ; Tue, 16 Sep 1997 17:15:42 -0500 (CDT) Received: from localhost (mam0008@localhost) by jove.acs.unt.edu (8.8.5/8.8.5) with SMTP id RAA23984 for ; Tue, 16 Sep 1997 17:15:38 -0500 (CDT) Date: Tue, 16 Sep 1997 17:15:32 -0500 (CDT) From: Michael A McAllister To: CHEMISTRY@www.ccl.net Subject: Chromium basis functions Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, does anyone know where I can get some high quality basis sets for Chromium? I guess they need to be publically available, or at least easily available. Appreciate it, Mike M. ************************************************************************** Michael A. McAllister Assistant Professor of Chemistry voice: 940-565-4584 University of North Texas fax: 940-565-4318 P.O. Box 305070 email: McAllister@unt.edu Denton, TX 76203 www: http://people.unt.edu/~mam0008 **************************************************************************