From chen@agouron.com Thu Apr 21 01:31:48 1994 Received: from agouron.com for chen@agouron.com by www.ccl.net (8.6.4/930601.1506) id AAA27281; Thu, 21 Apr 1994 00:52:10 -0400 Received: from agouron.agouron.com by agouron.com via SMTP (931110.SGI/930901.SGI) for CHEMISTRY@ccl.net id AA21679; Wed, 20 Apr 94 21:54:41 -0700 Received: by agouron (5.64/10.0) id AA16663; Wed, 20 Apr 94 21:54:39 -0700 Date: Wed, 20 Apr 94 21:54:39 -0700 From: chen@agouron.com (Chris Chen) Message-Id: <9404210454.AA16663@agouron> To: CHEMISTRY@ccl.net Subject: sysmatic conf. search and MC conf. search Dear netters: Can someone recommand me some papers which evulate different conformational search methods, namely systematic conformational search and Monta Carlo conformational search? Thanks in advance Chris Chen chen@agouron.com San Diego -- the finest city in the States From lohrenz@sg1506.chemie.uni-marburg.de Thu Apr 21 03:30:14 1994 Received: from sg1506.chemie.uni-marburg.de for lohrenz@sg1506.chemie.uni-marburg.de by www.ccl.net (8.6.4/930601.1506) id DAA28394; Thu, 21 Apr 1994 03:14:37 -0400 Received: by sg1506.chemie.uni-marburg.de (931110.SGI/931108.SGI.ANONFTP) for CHEMISTRY@ccl.net id AA08370; Thu, 21 Apr 94 09:15:32 +0200 From: lohrenz@sg1506.chemie.uni-marburg.de (John Lohrenz) Message-Id: <9404210715.AA08370@sg1506.chemie.uni-marburg.de> Subject: Problems with G92dft To: CHEMISTRY@ccl.net Date: Thu, 21 Apr 94 9:15:31 MDT X-Mailer: ELM [version 2.3 PL11] Dear netters, not too long ago I started to carry out DFT calculations using G92. Quite frequently my calculations run into the following problem: Warning! Spurious integrated density I encountered this error in many different calculations using the BLYP or the SVWN functionals with the 3-21G(d) or the 6-31G(d) basis set. Both singlet and triplet calculations gave similar mistakes. Some= times it helped to use guess=always, but I think there should be better and faster possibilities... Can someone out there tell me what this means and even more important how can I prevent my calculations to run into this error. Thanks in advance, John -- John Lohrenz Ak Prof. G. Boche Fachbereich Chemie der Philipps-Universitaet Marburg D-35032 Marburg email: lohrenz@sg1506.chemie.uni-marburg.de From h.rzepa@ic.ac.uk Thu Apr 21 04:30:21 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id EAA28724; Thu, 21 Apr 1994 04:09:50 -0400 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <12695-0@punch.ic.ac.uk>; Thu, 21 Apr 1994 09:09:20 +0100 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA20089; Thu, 21 Apr 94 09:09:55 +0100 Message-Id: <9404210809.AA20089@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 21 Apr 1994 09:09:33 +0100 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Citing Electronic Publications Has anyone seen this book; Li, X., & Crane, N. B. (1993). Electronic style: A guide to citing electronic information. Westport, CT: Meckler. Are there any guidelines in chemistry, ie what constitutes a "publication" in support of a grant proposal, a tenure application etc? Would 27 postings to ccl.net count for anything? Some I have noticed have been rather lengthy and must have cost their authors a few minutes of cogitation! By the way, I am getting about 20 a day from ccl.net. I am not sure I will be able to cope much longer. How about threads? Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.02, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804 http://www.ch.ic.ac.uk/rzepa.html From h8714031@hkuxa.hku.hk Thu Apr 21 05:30:14 1994 Received: from hkuxb.hku.hk for h8714031@hkuxa.hku.hk by www.ccl.net (8.6.4/930601.1506) id EAA28908; Thu, 21 Apr 1994 04:56:35 -0400 Received: by hkuxb.hku.hk (5.57/Ultrix3.0-C) id AA17388; Thu, 21 Apr 94 17:00:38 +0800 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9404210900.AA17388@hkuxb.hku.hk> Subject: Basis set for Calcium To: chemistry@ccl.net (Computational Chemistry) Date: Thu, 21 Apr 94 17:00:36 WST X-Mailer: ELM [version 2.3 PL0] Dear Netters, Is there any basis set of Ca that is similar to A.J. Watcher's basis set for first row transition metal. That is (14s9p5d)/[10s8p3d] Thank you very much for any information. K.W. -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Tel:(852)-859-8909 Dept. of Chem., University of Hong Kong. FAX:(852)-857-1586 From h.rzepa@ic.ac.uk Thu Apr 21 05:35:49 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id FAA28994; Thu, 21 Apr 1994 05:19:07 -0400 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <14479-0@punch.ic.ac.uk>; Thu, 21 Apr 1994 10:18:35 +0100 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA22628; Thu, 21 Apr 94 10:19:09 +0100 Message-Id: <9404210919.AA22628@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 21 Apr 1994 10:18:45 +0100 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: CCL:Problems with G92dft Cc: nch1@phoenix.cambridge.ac.uk >Dear netters, > >not too long ago I started to carry out DFT calculations using >G92. Quite frequently my calculations run into the following >problem: > Warning! Spurious integrated density > >I encountered this error in many different calculations using the >BLYP or the SVWN functionals with the 3-21G(d) or the 6-31G(d) basis >set. Both singlet and triplet calculations gave similar mistakes. Some= >times it helped to use guess=always, but I think there should be better >and faster possibilities... >Can someone out there tell me what this means and even more important >how can I prevent my calculations to run into this error. > Many have had this problem. Speaking to Doug Fox of Gaussian about 1 month ago, I am given to understand that a patch release will be coming out soon that will address this problem. Doug, over to you?? Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.02, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804 http://www.ch.ic.ac.uk/rzepa.html From emilce@ciunsa.edu.ar Thu Apr 21 07:30:16 1994 Received: from secyt.secyt.gov.ar for emilce@ciunsa.edu.ar by www.ccl.net (8.6.4/930601.1506) id HAA29586; Thu, 21 Apr 1994 07:20:09 -0400 Received: by secyt.gov.ar with UUCP id <24118>; Thu, 21 Apr 1994 08:19:48 -0400 From: emilce@ciunsa.edu.ar To: chemistry@ccl.net Subject: CCL:info about silica Content-Length: 555 Content-Type: binary Message-Id: <94Apr21.081948arg.24118@secyt.gov.ar> Date: Thu, 21 Apr 1994 08:19:35 -0400 Dear Collegues: Does anybody know any references for calculated structural parameters (internal or cartesian coordinates) for silica, silicate, cristobalite low or high and crhycolla. Any help will be appreciated Sincerely, Emilce Dra.Emilce Ottavianelli Prof.Quantum Chemistry Consejo de Investigacion UNSa. Argentina emilce@ciunsa.edu.ar ===================================================== Universidad Nacional de Salta Calle Buenos Aires 177 4400 Salta - ARGENTINA \ From burkhart@goodyear.com Thu Apr 21 09:30:19 1994 Received: from goodyear.com for burkhart@goodyear.com by www.ccl.net (8.6.4/930601.1506) id JAA04366; Thu, 21 Apr 1994 09:07:37 -0400 Received: from rdsrv2 by goodyear.com (4.1/SMI-4.1) id AA15303; Thu, 21 Apr 94 09:07:35 EDT Received: from rds325 by rdsrv2 (4.1/SMI-4.1) id AA24074; Thu, 21 Apr 94 09:07:34 EDT Received: by rds325 (920330.SGI/920502.SGI.AUTO) for @rdsrv2:chemistry@ccl.net id AA05239; Thu, 21 Apr 94 09:07:34 -0400 Date: Thu, 21 Apr 94 09:07:34 -0400 From: burkhart@goodyear.com (Craig W. Burkhart) Message-Id: <9404211307.AA05239@rds325> To: chemistry@ccl.net Subject: A fire extinguisher/olive branch. Netters: Andy Holder is right when he talks about lack of electronic body language, and what may be meant to be harmless in the writers mind turns out to be an insult to others. With this in mind, it is easy to see where things got blown out of proportion in the last few days. I would STRONGLY SUGGEST that in the future we make extra pains for the clearest possible language. This community does NOT always know that "he/she ... couldn't possibly mean that!"--we cannot see your body language or your intent. SOOOO, if you choose to make another sub-discipline the subject of a poorly thought out example, you should know that what has happened lately on the CCL will probably happen again. The essence of this medium is that we are all colleagues but we are not all friends. Friends are people you spend "face time" with. All of us choose to spend time with each other using this medium. And, as with people you have just met in person, try to be as polite and considerate in the way you choose your words when framing a "position". There are many "camps" on this list, and what you say could EASILY be misinterpreted. Then, in time, maybe we will be friends... -------------------------------------------------------------------------- Craig W. Burkhart, Ph.D. Senior Research Chemist E-mail: cburkhart@goodyear.com The Goodyear Tire & Rubber Co. Fone: 216.796.3163 Research Center Fax: 216.796.3304 142 Goodyear Boulevard Akron, OH 44305 -------------------------------------------------------------------------- For a successful technology, reality must take precedence over public relations, for Nature cannot be fooled - Feynman -------------------------------------------------------------------------- From SHAUN@jason.uthct.edu Thu Apr 21 10:30:28 1994 Received: from jason.uthct.edu for SHAUN@jason.uthct.edu by www.ccl.net (8.6.4/930601.1506) id JAA08710; Thu, 21 Apr 1994 09:48:48 -0400 Date: Thu, 21 Apr 1994 8:47:14 -0500 (CDT) From: "Shaun D. Black" To: chemistry@ccl.net Message-Id: <940421084714.8976@jason.uthct.edu> Subject: RE:CCL:Mirror Sites of PDB? The PDB is available at a number of sites. The ones I have found most useful beside pdb.pdb.bnl.gov are: iris2.pdb.bnl.gov ftp.bchs.uh.edu [cd /pub/ftp/gene-server/pdb] Best regards, =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= = Shaun D. Black, PhD | Internet address: shaun@jason.uthct.edu = = Dept. of Biochemistry | University of Texas Health Center, at Tyler = =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From PHYSPLMP@MIZZOU1.missouri.edu Thu Apr 21 10:33:16 1994 Received: from MIZZOU1.missouri.edu for PHYSPLMP@MIZZOU1.missouri.edu by www.ccl.net (8.6.4/930601.1506) id JAA08745; Thu, 21 Apr 1994 09:51:14 -0400 From: Message-Id: <199404211351.JAA08745@www.ccl.net> Received: from MIZZOU1 by MIZZOU1.missouri.edu (IBM VM SMTP V2R2) with BSMTP id 0868; Thu, 21 Apr 94 08:52:11 CDT Received: by MIZZOU1 (Mailer R2.10 ptf000) id 5199; Thu, 21 Apr 94 08:52:10 CDT Date: Thu, 21 Apr 94 08:44:06 CDT To: chemistry@ccl.net Subject: Dates for 27th MTCC In the Call for Papers I neglected to include the conference dates which are Midwest Theoretical Chem. Conference 19-21 May, 1994 Columbia, MO Deadline dates: Receipt of Abstracts 2 May Housing Reservations 10 May Pre-conference Registration 16 May Send to MTCC Chemistry Department University of Missouri Columbia, MO 65211 From PHYSPLMP@MIZZOU1.missouri.edu Thu Apr 21 11:30:21 1994 Received: from MIZZOU1.missouri.edu for PHYSPLMP@MIZZOU1.missouri.edu by www.ccl.net (8.6.4/930601.1506) id LAA16634; Thu, 21 Apr 1994 11:03:50 -0400 From: Message-Id: <199404211503.LAA16634@www.ccl.net> Received: from MIZZOU1 by MIZZOU1.missouri.edu (IBM VM SMTP V2R2) with BSMTP id 1575; Thu, 21 Apr 94 09:58:24 CDT Received: by MIZZOU1 (Mailer R2.10 ptf000) id 8179; Thu, 21 Apr 94 09:58:23 CDT Date: Thu, 21 Apr 94 09:56:54 CDT To: h8714031@hkuxa.hku.hk cc: chemistry@ccl.net Subject: Re: CCL:Question on CASSCF In-Reply-To: h8714031@hkuxa.hku.hk -- Sat, 16 Apr 94 11:38:33 WST I would be very interested in seeing the responses you received to your question. Would it be possible for you to forward them to me. Thank you Pat Plummer, Univ. of Missouri-Columbia, MO. 65211 From PHYSPLMP@MIZZOU1.missouri.edu Thu Apr 21 11:31:36 1994 Received: from MIZZOU1.missouri.edu for PHYSPLMP@MIZZOU1.missouri.edu by www.ccl.net (8.6.4/930601.1506) id LAA16636; Thu, 21 Apr 1994 11:03:52 -0400 From: Message-Id: <199404211503.LAA16636@www.ccl.net> Received: from MIZZOU1 by MIZZOU1.missouri.edu (IBM VM SMTP V2R2) with BSMTP id 1604; Thu, 21 Apr 94 10:00:51 CDT Received: by MIZZOU1 (Mailer R2.10 ptf000) id 8323; Thu, 21 Apr 94 10:00:50 CDT Date: Thu, 21 Apr 94 09:59:11 CDT To: ipcakc@vigyan.iisc.ernet.in cc: CHEMISTRY@ccl.net Subject: Re: CCL:transition state optimization In-Reply-To: ipcakc@vigyan.iisc.ernet.in -- 16 Apr 94 10:30:48 EST (Sat) I would be very interested in the response you received from the net concerning transition state optimization. Would it be possible for you to forward them to me? Thank you Pat Plummer, Univ. of Missouri,Columbia,MO From PHYSPLMP@MIZZOU1.missouri.edu Thu Apr 21 11:32:33 1994 Received: from MIZZOU1.missouri.edu for PHYSPLMP@MIZZOU1.missouri.edu by www.ccl.net (8.6.4/930601.1506) id LAA16785; Thu, 21 Apr 1994 11:18:59 -0400 From: Message-Id: <199404211518.LAA16785@www.ccl.net> Received: from MIZZOU1 by MIZZOU1.missouri.edu (IBM VM SMTP V2R2) with BSMTP id 1763; Thu, 21 Apr 94 10:16:43 CDT Received: by MIZZOU1 (Mailer R2.10 ptf000) id 9111; Thu, 21 Apr 94 10:16:43 CDT Date: Thu, 21 Apr 94 10:15:01 CDT To: steve@chemiris.cc.binghamton.edu cc: CHEMISTRY@ccl.net Subject: Re: CCL:QSAR question In-Reply-To: steve@chemiris.cc.binghamton.edu -- Sun, 17 Apr 1994 04:51:12 -0400 (EDT) My experience with S containing compounds is that the PM3 parameterization is somewhat better than MNDO. I'd like to learn of your experience and the replies you received. Pat Plummer, Univ. of Missouri-Columbia, MO 65211 From cmartin@rainbow.uchicago.edu Thu Apr 21 11:33:39 1994 Received: from midway.uchicago.edu for cmartin@rainbow.uchicago.edu by www.ccl.net (8.6.4/930601.1506) id LAA16837; Thu, 21 Apr 1994 11:20:21 -0400 Received: from rainbow.uchicago.edu by midway.uchicago.edu for CHEMISTRY@ccl.net Thu, 21 Apr 94 10:20:19 CDT Received: by rainbow.uchicago.edu (920330.SGI/920502.SGI) for @midway.uchicago.edu:CHEMISTRY@ccl.net id AA04911; Thu, 21 Apr 94 10:58:34 -0500 From: cmartin@rainbow.uchicago.edu (Charles Martin) Message-Id: <9404211558.AA04911@rainbow.uchicago.edu> Subject: Explorer Chemistry Visualization Tools To: CHEMISTRY@ccl.net Date: Thu, 21 Apr 1994 10:58:33 -0600 (CDT) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 943 Netters, How can I find out about what tools are available using Exploerer for interfacing with Ab Initio and Semiempirical Programs. I have some "maps" which allow me to place molecules on screen and rotate them, and I have a mopac interface which I have not yet tried yet (I don't have mopac). I would like to (a) build Z-matrices or Coordinates for a molecule on screen (b) Look at Molecular Orbitals (From Gaussian and Columbus) I'll be happy to summarize if there is interest. Thank You Chuck ================================================================== Charles H. Martin email: chm6@quads.uchicago.edu US Mail: c/o Freed Group The James Franck Institute and The Department of Chemistry The University of Chicago 5640 South Ellis Avenue Chicago, Illinois 60637 Work: (312) 702-3457 Fax: (312) 702-5863 ================================================================== From DWARKNTH@ACFcluster.NYU.EDU Thu Apr 21 14:30:24 1994 Received: from ACF7.NYU.EDU for DWARKNTH@ACFcluster.NYU.EDU by www.ccl.net (8.6.4/930601.1506) id NAA18927; Thu, 21 Apr 1994 13:30:46 -0400 From: Received: from ACFcluster.NYU.EDU by ACFcluster.NYU.EDU (PMDF V4.3-6 #5342) id <01HBFSFAJGZIHTTWSS@ACFcluster.NYU.EDU>; Thu, 21 Apr 1994 13:26:36 EDT Date: Thu, 21 Apr 1994 13:26:35 -0400 (EDT) Subject: XTERM To: CHEMISTRY@ccl.net Message-id: <01HBFSFAJQMOHTTWSS@ACFcluster.NYU.EDU> X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT hi, Does anybody know how to get the program XTERM, to run X windows on a gateway2000 pc ? Any information regarding this would be helpful. Thanks in advance. Sulatha Dwarakanath Dept. of Biology New York University New York NY10003. dwarknth@acfcluster.nyu.edu From bkarlak@ren.onyx-pharm.com Thu Apr 21 14:32:55 1994 Received: from iserver.onyx-pharm.com for bkarlak@ren.onyx-pharm.com by www.ccl.net (8.6.4/930601.1506) id NAA19262; Thu, 21 Apr 1994 13:49:53 -0400 Received: from ren.onyx-pharm.com by iserver.onyx-pharm.com (5.67/1.37) id AA16513; Thu, 21 Apr 94 10:49:50 -0700 Received: by ren.onyx-pharm.com (920330.SGI/921111.SGI.AUTO) for @iserver.onyx-pharm.com:chemistry@ccl.net id AA03898; Thu, 21 Apr 94 10:49:48 -0700 Date: Thu, 21 Apr 94 10:49:48 -0700 From: bkarlak@ren.onyx-pharm.com (Brian Karlak) Message-Id: <9404211749.AA03898@ren.onyx-pharm.com> To: chemistry@ccl.net Subject: IUPAC naming program Sorry to repeat a recently asked question, but I've lost my reference to the public-domain program for deriving IUPAC names from mol files. Anyone care to remind me of its name and location? Thanks. Brian Karlak Onyx Pharmaceuticals (who, by the way, is tired of telling aging boomers why twentynothings just don't care about Kurt Cobain.) "For I am a cat, and since when has a cat given anyone a straight answer?" From vazquez@iqm.unicamp.br Thu Apr 21 16:30:26 1994 Received: from kalypso.iqm.unicamp.br for vazquez@iqm.unicamp.br by www.ccl.net (8.6.4/930601.1506) id PAA23808; Thu, 21 Apr 1994 15:31:16 -0400 Received: (vazquez@localhost) by kalypso.iqm.unicamp.br (8.6.8/8.3) id QAA18701; Thu, 21 Apr 1994 16:29:22 -0300 From: Pedro A M Vazquez Message-Id: <199404211929.QAA18701@kalypso.iqm.unicamp.br> Subject: Re: CCL:XTERM To: DWARKNTH@ACFcluster.NYU.EDU, chemistry@ccl.net Date: Thu, 21 Apr 1994 16:29:21 -0300 (GMT-0300) In-Reply-To: <01HBFSFAJQMOHTTWSS@ACFcluster.NYU.EDU> from "DWARKNTH@ACFcluster.NYU.EDU" at Apr 21, 94 01:26:17 pm X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 490 DWARKNTH@ACFcluster.NYU.EDU said: > > hi, > Does anybody know how to get the program XTERM, to run X windows on > a gateway2000 pc ? Any information regarding this would be helpful. > Thanks in advance. > > Sulatha Dwarakanath > Dept. of Biology > New York University > New York NY10003. > dwarknth@acfcluster.nyu.edu > Hello: You need a Xserver to do this, try to find on the net a demo called Xappeal for DOS. If you're running MS-Windows you can try another demo, Xwin. Pedro From steve@haydn.chem.udel.edu Thu Apr 21 16:32:23 1994 Received: from brahms.udel.edu for steve@haydn.chem.udel.edu by www.ccl.net (8.6.4/930601.1506) id PAA23789; Thu, 21 Apr 1994 15:31:02 -0400 Received: from haydn.chem.udel.edu (haydn.chem.udel.edu [128.175.54.201]) by brahms.udel.edu (8.6.8/8.6.6) with SMTP id PAA20833 for ; Thu, 21 Apr 1994 15:30:53 -0400 Received: by haydn.chem.udel.edu (4.1/SMI-4.1) id AA00322; Thu, 21 Apr 94 15:31:38 EDT Date: Thu, 21 Apr 94 15:31:38 EDT From: steve@haydn.chem.udel.edu (Steve Brown) Message-Id: <9404211931.AA00322@haydn.chem.udel.edu> To: chemistry@ccl.net Subject: Conference Announcement: Chemometrics and Spectroscopy FINAL ANNOUNCEMENT AND PROGRAM: Fifth Symposium on Computer-Enhanced Analytical Spectroscopy June 14-18, 1994 Snowbird, Salt Lake City, Utah GENERAL lNFORMATION The 5th Symposium on Computer-Enhanced Analytical Spectroscopy (CEAS 94) will be held June 14-18, 1994 at Snowbird, near Salt Lake City, Utah. The symposium will focus on the combination of computer-assisted methodologies and spectroscopy. The four previous symposia were held in June 1986, June 1988, June 1990, and June 1992. Each attracted an outstanding group of speakers and participants, and each resulted in a book published by Plenum Scientific Publishing Company. Purpose. The purpose of this symposium is to bring together experts in analytical spectroscopy and chemometrics to exchange information and to stimulate discussion and cooperation. Topics of Interest. Theory and practice of multivariate analysis relevant to the field of analytical spectroscopy (IR, MS, NMR, UV-Vis, NIR, etc.) including: Optimization and exploratory data analysis Spectral interpretation and library searching Visualization of higher dimensional data and nonlinear mapping Cluster and classification analysis of multivariate data Numerical extraction of mulicomponent spectra Integration of spectral data from different spectroscopic sources Optimization and process control involving spectroscopic methods Numerical modeling of spectral information Automated spectral interpretation, expert systems Multicomponent analysis Spectral enhancement and deconvolution Factor and discriminant analysis Organizing Committee Steven D. Brown, Chairman, University of Delaware Peter C. Jurs, Penn State University Joel M. Harris, University of Utah Format. The number of participants is expected to be about 70, The symposium will last for three days, starting on Wednesday morning and finishing Friday evening. The overall format will be similar to that of Gordon Research Conferences with morning and evening sessions with just two speakers in each session, leaving ample time for discussions. The afternoons will be left free for recreational activities and informal discussions. There is still space available for new registrants at present. Posters. Contributed papers will be accepted as posters. To present a poster, fill in the title on the registration form and supply an abstract on a separate sheet. We encourage participants to provide demonstrations of their software. Posters may be given on software. Commercial software vendors should contact the conference chair concerning demonstration of their software. Registration and Meals. The registration and meal package fee for the symposium will be US$400. This fee includes all meals for the three days (Wednesday, Thursday, Friday, coffee breaks, the symposium banquet (a Western BBQ buffet), and a tram excursion to Hidden Peak Summit. Also included will be a copy of the Plenum Scientific Publishing Company hardbound book containing the symposium proceedings. The fee for students, spouses and accompanying persons will be US$330, which includes everything listed above except the book. Please fill out the registration form as soon as possible and fax it, e-mail it or mail it as soon as possible to: Dr. Steven D. Brown, Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716. The fax number is (302) 831-6861, and the e-mail address is sdb@brahms.udel.edu Location. The symposium will be held at the Snowbird resort, located high in the Wasatch Mountains 15 miles outside of Salt Lake City Utah. The lodgings and meeting rooms are located in adjacent buildings. There are specialty shops and boutiques, a convenience store, a pharmacy, and a package liquor and wine store. The Snowbird Resort also has many restaurants, lounges, etc. Accommodations. Participants will deal directly with Snowbird Central Reservations for their accommodations. The conference will use the Lodge at Snowbird and The Inn. Amenities include a heated pool, saunas and laundry facilities. The discounted group rate for CEAS is $61 per night [plus 9-1/4% Utah State tax) for bedrooms accommodating 1-4 persons. Larger accommodations are available as well, if needed. Make your own reservations with Snowbird Central Reservations by telephoning 1-(800) 453-3000, or (+1 801) 742-2222 if outside the USA. Reservations can also be made by mail to: Snowbird Corporation Central Reservations, Snowbird, Utah 84092. A deposit of one night's lodging is required. The Central Reservations FAX number is (801) 742-3300. The reservations should be made before May 16, 30 days prior to the conference, but it may be possible to reserve later, on a space-available basis. Transportation. Participants are responsible for their own travel arrangements to Salt Lake City. Canyon Transportation provides limousine service from between the airport and Snowbird. Current cost is $15 per person, one-way, based on a 2 person minimum. Reservations can be made by telephoning 1-(800) 255-1841, or (+1 801) 255-1841 from outside the USA. CEAS-94 Scientific Program. ************************************************************ Wednesday, June 15th Morning Session 8:45 -9:00 Welcoming Remarks, Steven Brown 9:00-10:00 New Tools and Directions in Spectrochemical Analysis -1994. M. Bonner Denton, Department of Chemistry, University of Arizona, Tucson, AZ 85721 10:00-10:15 Discussion 10:15-10:45 Coffee Break 10:45-11:45 Advanced Automation for Ion Trap Mass Spectrometry - New Opportunities for Real-Time, Autonomous Analysis. P.T. Palmer, C.M. Wong, J.D. Salmonson, NASA Ames Research Center, Moffett Field, CA 94035, R.A. Yost, T.P. Griffin, Department of Chemistry, University of Florida, Gainesville, FL 32611, and N.A. Yates, Department of Chemistry, University of Virginia, Charlottesville, VA 22901. 11:45-12:00 Discussion Evening Session 7:00-8:00 Detection of Single Fluorescent Molecules in Flowing Sample Streams. Peter M. Goodwin, Ming Wu, W. Patrick Ambrose, and Richard A. Keller, Chemical Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545 8:00-8:15 Discussion 8:15-8:30 Break 8:30-9:30 Analysis of Time-Resolved Raman Data to Resolve Component Spectra from Photoinitiated Reactions. J. C. Fister and J. M. Harris, Department of Chemistry, University of Utah, Salt Lake City, UT 84112. 9:30-9:45 Discussion Thursday, June 16th Morning Session 9:00-10:00 Computer-Controlled Step-Scanning FT-lR Spectrometer for the Investigation Of Modulated Processes. Peter R. Griffiths and Christopher J. Manning, Department of Chemistry, University of Idaho, Moscow, ID 83844-2343. 10:00-10:15 Discussion 10:15-10:45 Coffee Break 10:45-11:45 Parallel Digital Filters for Ordered Spectral Data Sets. Peter D. Wentzell, Trace Analysis Research Centre, Department of Chemistry, Dalhousie University, Halifax, NS, Canada B3H 4J3 11:45-12:00 Discussion Evening Session 7:00-8:00 Multivariate Standardization of Process Analytical Instrumentation. Bruce R. Kowalski, Department of Chemistry BG-10, University of Washington, Seattle, WA 98195. 8:00-8:15 Discussion 8:15-8:30 Break 8:30-9:45 Poster Session Friday, June 17th Morning Session 9:00-10:00 A Method for Extracting Patterns from Pyrolysis Mass Spectra. Michael L. Mavrovouniotis, Department of Chemical Engineering, Technological Institute, 2145 Sheridan Road, Northwestern University, Evanston, IL 60208-3120, Alice M. Harper and Agustin I. Ifarraguerri, Edgewood Research, Development, and Engineering Center Chemical and Biological Defense Command, SCBRD-RTM, Aberdeen Proving Ground, MD 21010-5423. 10:00-10:15 Discussion 10:15-10:45 Coffee Break 10:45-11:45 Applications of Multivariate Analysis of Pyrolysis Mass Spectrometric Data to Medical Microbiology. Roger Freeman and Penny R.Sisson, Regional Public Health Laboratory, General Hospital, Westgate Road, Newcastle upon Tyne NE4 6BE, UK. 11:45-12:00 Discussion Evening Session 7:00-8:00 Some Remarks on the Training and Application of Artificial Neural Networks in Calibration and Classification. Thomas B. Blank and Steven D. Brown, Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716. 8:00-8:15 Discussion ************************************************************ Contributed Posters. The Conference organizers will continue to accept contributed posters for the 1994 conference until May 15th. Those wishing to present a contributed poster at the CEAS-94 conference should follow the format used on standard American Chemical Society abstract forms. All correspondence should go to Prof. Steven Brown, the 1994 Conference Chair, at: Professor Steven D. Brown University of Delaware Department of Chemistry and Biochemistry Newark, Delaware 19716 sdb@brahms.udel.edu (Internet) (302) 831-6861 (voice) (302) 831-6861 or 6335 (faxes) ********************** cut here ***************************** FINAL REGISTRATION FORM (Complete this ONLY if you have not pre-registered by sending a form earlier!) Name: ___________________________________________________ Address: _________________________________________________ _________________________________________________________ _________________________________________________________ Telephone: ________________ E-mail: _________________________ Telefax: __________________ Poster Title (if appropriate): ___________________________________ _________________________________________________________ _________________________________________________________ ************* REGISTRATION FEES *********************** Remit payment by check drawn on a US bank to CEAS-94, and send to Program Chair by May 15, 1994 Participant US$400 _________ Student US$330 _________ Spouse US$330 _________ TOTAL ENCLOSED _________ From billg@SCGROUP.BARRNET.NET Thu Apr 21 17:30:23 1994 Received: from mail.barrnet.net for billg@SCGROUP.BARRNET.NET by www.ccl.net (8.6.4/930601.1506) id QAA27596; Thu, 21 Apr 1994 16:37:02 -0400 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA21748; Thu, 21 Apr 94 13:37:00 -0700 Received: from scg.scg.fai.com by fujitsu.fai.com (4.1/SMI-4.1) id AA20389; Thu, 21 Apr 94 13:36:46 PDT Received: by scg.scg.fai.com (4.1/SMI-4.1) id AA25390; Thu, 21 Apr 94 13:37:53 PDT Date: Thu, 21 Apr 94 13:37:53 PDT From: billg@scg.fai.com (Marketing) Message-Id: <9404212037.AA25390@scg.scg.fai.com> To: chemistry@ccl.net Subject: summary-aq.modeling Netters, I want to thank everyone who replied to my request for information about PC-based codes for aqueous modeling. The responses are summarized below. -Bill Glauser =============================== Original question ============================= Netters, I am looking for a Windows-based PC software package that computes various properties of aqueous systems. Examples include properties such as free energies of solvation, pKa, partition coefficients, solubilities, diffusion coefficients, etc. My guess is that any such package would be rule-based, but perhaps there are some that include input from quantum-chemical calculations as well. I believe that MSI markets a code known as "Polaris" that fulfills a similar function on UNIX-based platforms. I would certainly appreciate any suggestions or comments that you may have. -Bill ********************************************************************* * William A. Glauser, Ph.D. | Internet: billg@scg.fai.com * * Computational Chemist | Voice: (610) 436-8125 * * SuperComputer Group | FAX: (610) 430-1526 * * Fujitsu America, Inc. | * ********************************************************************* ============================================================================= ============================================================================= Eric Sloane writes: It's not Windows based, but I sell a product called Molgen that does much of what you are asking for, for much less than comprable products. It imports/exports alot of file formats, so I can take a structure from a 2D program like ChemWindow, import it, find the lowest energy conformer, then export it as a PDB or similar file. I then use RasWin to view the molecule and cut/paste it into my apps. If you're interested, I can FTP you a copy of the run-time version to try out. Eric ________________________________________________________________________________ J. Eric Slone Scientific Consulting Services Serving Government & Industry Since 1982 Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Voice: (703) 461-7078 Miguel do Unamuno ________________________________________________________________________________ ============================================================================= ============================================================================= Chris Waller writes: I have a couple of suggestions: > I am looking for a Windows-based PC software package that computes > various properties of aqueous systems. Examples include properties > such as free energies of solvation, pKa, partition coefficients, > solubilities, diffusion coefficients, etc. > To my knowledge there aren't many PC-based packages that do these calculations (yet!), but I do recall a package named PrologP which calculates logP's based on the additivity principle, like the clogP program of Leo et al. > My guess is that any such package would be rule-based, but perhaps > there are some that include input from quantum-chemical calculations > as well. > > I believe that MSI markets a code known as "Polaris" that fulfills > a similar function on UNIX-based platforms. > I have used Polaris and find it somewhat limited. For example, if one wishes to use semi-empirically derived partial charges in the calculation, the program is only parameterized for MNDO charges. Biosym markets a package called Delphi which I have used over the past few years. I encourage you to look at this program for your Unix applications. It is possible to calculate free energies of solvation semi-empirically. The first package to allow this was Amsol by Chris Cramer. Other semi- empirical programs (MOPAC) have recently incorporated this functionality. > I would certainly appreciate any suggestions or comments that you > may have. > Hope this helps! Chris ******************************************************************** *Chris L. Waller, Ph.D. PHONE 919-541-7976* *Research Chemist FAX 919-541-5394* *waller@thor.herl.epa.gov * *Pharmacokinetics Branch (MD-74) * *ETD/HERL/USEPA * *Research Triangle Park, NC 27711 * ******************************************************************** ============================================================================= ============================================================================= Andy Holder writes: Dear Dr. Glauser, We market AMPAC 5.0PC which runs under Windows and contains the AMSOL models developed by Cramer and Truhlar. These models do most of what you mentioned from a semiempirical quantum mechanical perspective. If you would like further information, please let me know and I'll send some propaganda along. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER President, Semichem Semichem, Inc. || Internet Addr: aholder@vax1.umkc.edu 7128 Summit || Phone Number: (913) 268-3271 Shawnee, KS, 66216 || FAX Number: (913) 268-3445 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ============================================================================ ============================================================================ Vitaly Khutorsky writes: Dear Dr. Glauser, I use for these calculations Insight and Discover programs of BIOSIM corporation on the SiliconGraphics Iris workstation. Vitaly Khutorsky ============================================================================ ============================================================================ Dennis Gerson writes: Bill, also try OLI Systems in NJ. They market pc-based software for doing biological waste process analysis in chemical engineering. Their code calculates lots of properties. Regards, Dennis Gerson --------------------------------------------------------------- IBM POWER Parallel Systems Division |Tele:(214)406-7267 Fax:7246 1503 LBJ Freeway MS/280750 |IBMLINK: USIB5MSK @ IBMMAIL Dallas TX 75234 USA |Email: gerson@vnet.ibm.com *** Forwarding note from SMTP2 --IINUS1 04/11/94 19:05 *** ========================================================================= From alexp@physics.Berkeley.EDU Thu Apr 21 18:30:25 1994 Received: from physics.Berkeley.EDU for alexp@physics.Berkeley.EDU by www.ccl.net (8.6.4/930601.1506) id SAA28651; Thu, 21 Apr 1994 18:25:36 -0400 Received: from physics3.phys (physics3.Berkeley.EDU) by physics.Berkeley.EDU (4.1/1.31) id AA20670; Thu, 21 Apr 94 15:23:12 PDT Received: by physics3.phys (4.1/SMI-4.1) id AA13842; Thu, 21 Apr 94 15:23:14 PDT Date: Thu, 21 Apr 1994 15:21:28 -0700 (PDT) From: Alexander Pertsemlidis Subject: amino acid structures To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anyone know of a database that contains structures for either amino acids or amino acid analogs, like N-acetyl-amino- acid-amides? THANKS. alexp@physics.berkeley.edu From COFFEY@chem.wisc.edu Thu Apr 21 19:30:24 1994 Received: from chem.wisc.edu for COFFEY@chem.wisc.edu by www.ccl.net (8.6.4/930601.1506) id TAA00659; Thu, 21 Apr 1994 19:25:08 -0400 Received: from VMSmail by chem.wisc.edu; Thu, 21 Apr 94 18:24 CST Message-Id: <24042118241090@chem.wisc.edu> Date: Thu, 21 Apr 94 18:24 CST From: "Martin J." Subject: quant chem lit database To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" pardon me for asking, but can someone provide me with some information regarding the quantum chemistry literature database that is based in Japan. I was told that there was information on it in the J. Mol. Struct. (Theochem), but due to having such a vague reference I haven't gotten anywhere. I would appreciate a push in the right direction. Thanks. coffey@chem.wisc.edu From lim@rani.chem.yale.edu Thu Apr 21 23:30:27 1994 Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by www.ccl.net (8.6.4/930601.1506) id XAA01976; Thu, 21 Apr 1994 23:28:27 -0400 Received: by rani.chem.yale.edu; Thu, 21 Apr 94 23:27:55 -0400 From: Dongchul Lim Message-Id: <9404220327.AA16052@rani.chem.yale.edu> Subject: Optimization convergence criteria in Gaussian 92 To: chemistry@ccl.net (Computational Chemistry) Date: Thu, 21 Apr 94 23:27:54 EDT X-Mailer: ELM [version 2.3 PL11] Dear Gaussian users: Is there a way to loosen the optimization convergence criteria in gaussian 92? I found OPT=TIGHT and OPT=VERYTIGHT to tighten the criteria but I coundn't find the other way. One of my SCRF jobs is running for weeks like below. Should I just kill this and run a frequency job? -DL ........ SCF Done: E(RHF) = -453.436815579 A.U. after 1 cycles SCF Done: E(RHF) = -453.436815747 A.U. after 10 cycles SCF Done: E(RHF) = -453.436815414 A.U. after 11 cycles SCF Done: E(RHF) = -453.436815955 A.U. after 11 cycles SCF Done: E(RHF) = -453.436816055 A.U. after 10 cycles SCF Done: E(RHF) = -453.436816105 A.U. after 8 cycles SCF Done: E(RHF) = -453.436816153 A.U. after 10 cycles SCF Done: E(RHF) = -453.436816183 A.U. after 8 cycles SCF Done: E(RHF) = -453.436816212 A.U. after 8 cycles SCF Done: E(RHF) = -453.436816245 A.U. after 8 cycles SCF Done: E(RHF) = -453.436815212 A.U. after 11 cycles SCF Done: E(RHF) = -453.436816291 A.U. after 11 cycles SCF Done: E(RHF) = -453.436816321 A.U. after 8 cycles SCF Done: E(RHF) = -453.436816346 A.U. after 8 cycles