From cmrag@mlucom.urz.Uni-Halle.DE Fri May 10 03:51:59 1996 Received: from mlucom.urz.Uni-Halle.DE for cmrag@mlucom.urz.Uni-Halle.DE by www.ccl.net (8.7.1/950822.1) id DAA26579; Fri, 10 May 1996 03:24:25 -0400 (EDT) Received: by mlucom.urz.Uni-Halle.DE (1.37.109.16/15.6) id AA279963059; Fri, 10 May 1996 09:24:19 +0200 Posted-Date: Fri, 10 May 1996 09:24:19 +0200 Received-Date: Fri, 10 May 1996 09:24:19 +0200 Date: Fri, 10 May 1996 09:24:17 +0200 (MESZ) From: Horst Boegel To: CCL to List Subject: RE: Z-matrix generation Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hallo CCL readers, Yong asked "Drawing program to generate Z-matrix": Does anybody know a drawing program we can use to generate the Z-matrix for DOS or Windows? I know CAChe Editor is very good but it's for Mac. (CAChe Editor combines with CAChe MOPAC can generate Z-matrix but Editor alone can't). It's better to be a freeware or shareware. Thank you for any response. ******************************* here is the solution ************************ Yes. There is such a program for MS-Windows it is called StrukEd. Even the LITE-version can do all those things you are expecting: - 2D drawing with mouse and to assemble templates from menue - 2D >> 3D conversion (very reliable results with possible conformers in the cyclic substructures, you can chose those you want) - interactive modification of all degrees of struc tural freedom - automatic generation of Z-Matrix - interactive modification of Z-Matrix and constraints of optimisation - write MOPAC input files - read MOPAC output files - draws MOPAC structures, charges, orbitals etc. - supported data handling (internal database) - empirical calculation of atomic charges from topology (PEOE) - empirical calculation of molecular polarisability - Huckel-Molecular Orbitals from topology (visualisation of P-Matrix and orbitals) The full-Version can do additional things like: - handling up to 10 structures in separate Windows (for comparison) - RMS of similar structures (you can chose which pairs are taken into account) - generation of INPUT and reading OUTPUT for molecular mechanics and quantum mechanics standard programs (here not included) - PIMM, ZINDO, GAMESS, GAUSSIAN92 (94) - reads CSD (cambridge X-ray structural database) - reads and writes the formats (MOPAC-Z matrix, MDL, SMD and PDB files) StrukEd-Lite is available from: Umschau Verlag POB 1247 D-58207 Schwerte (Germany) Fax +49-2304-83271 Phone -81854 (StrukEd is not expensive, DEMO version is available aprox. 20.-DM) For more details you can see the WWW information: http://ibm530.chemie.uni-halle.de/usr/www/software.htm or contact the authors: boegel@chemie.uni-halle.de with best regards Horst From jig@qorg.unizar.es Fri May 10 06:52:06 1996 Received: from qorg.unizar.es for jig@qorg.unizar.es by www.ccl.net (8.7.1/950822.1) id GAA27698; Fri, 10 May 1996 06:44:56 -0400 (EDT) Message-Id: <199605101044.GAA27698@www.ccl.net> Received: by qorg.unizar.es (1.37.109.4/16.2) id AA06756; Fri, 10 May 96 12:42:59 GMT From: Jose Ignacio Garcia Subject: G94: IRC calculation. reply To: chemistry@www.ccl.net Date: Fri, 10 May 96 12:42:58 MET Mailer: Elm [revision: 70.85] Dear netters, I have received many responses concerning my request on IRC calculations. I would wish to point out that: 1) The CheckPoint file does exist, and the line %CHK= is correctly placed in the gaussian input file. 2) The geometry is correctly read from this .chk file. ...but, 3) It seems that a frequency calculation is a condition 'sine que non' for performing the IRC job. ...and I have not succeeded in carrying out this calculation, because the size of the system. Thank you very much to all people which responded to my question. Best regards. Jose Ignacio -- -------------------------------------------------------------------------------- Dr. Jose Ignacio Garcia-Laureiro Phone : 34-(9)76-762077 Departamento de Quimica Organica 761210 Instituto de Ciencia de Materiales de Aragon Fax : 34-(9)76-761159 C.S.I.C.-Universidad de Zaragoza e-mail: jig@qorg.unizar.es E-50009 ZARAGOZA (SPAIN) jig@msf.unizar.es jig@posta.unizar.es -------------------------------------------------------------------------------- "And all this science I don't understand it's just my job five days a week..." ELTON JOHN - Rocket man -------------------------------------------------------------------------------- From owner-chemistry@ccl.net Fri May 10 07:00:57 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id GAA27704; Fri, 10 May 1996 06:46:44 -0400 (EDT) Received: from luz.bq.ub.es for modesto@luz.bq.ub.es by bedrock.ccl.net (8.7.1/950822.1) id GAA17754; Fri, 10 May 1996 06:46:34 -0400 (EDT) Received: by luz.bq.ub.es (940816.SGI.8.6.9/940406.SGI) for chemistry@ccl.net id MAA01016; Fri, 10 May 1996 12:35:10 -0700 From: "modesto" Message-Id: <9605101235.ZM1014@luz.bq.ub.es> Date: Fri, 10 May 1996 12:35:09 -0700 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net Subject: workshop on solvation Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii *************************************************************************** ************************************************************************** INTERNATIONAL WORKSHOP MOLECULAR MODELING OF SOLVATION IN BIOCHEMICAL SYSTEMS Barcelona, 16-18 June 1996 *************************************************************************** *************************************************************************** The workshop will be held in Barcelona from the 16th-18th of June. The workshop is sponsored by the Catalonian Network of Theoretical Chemists, with the support of the Catalonian Network of Molecular Modelers and the University of Barcelona (among others). The congress is dedicated to Prof. Joan Bertran on his 65th birthday. You will find enclosed the second draft of the scientific programme, and additional information on the workshop. Our aim is to have an informal, relaxed atmosphere in order to facilitate the scientific discussion. Indeed, you can also take this opportunity to enjoy Barcelona, which has many attractive places which you might choose to visit. *************************************************************************** *************************************************************************** ORGANIZING COMMITTEE Dr. Modesto Orozco Dept. Bioquimica i Biologia Molecular Fac. Quimica, Univ. Barcelona Marti i Franques 1, 08028 Barcelona Phone: + 34 3 402 1719 FAX: + 34 3 402 1219 e-mail: modesto@luz.bq.ub.es Dr. F.J. Luque Dept. Farmacia, Unitat Fisicoquimica Fac. Farmacia, Univ. Barcelona Av. Diagonal s/n, 08028 Barcelona Phone: + 34 3 402 4556 FAX: + 34 3 402 1886 e-mail: javier@far1.far.ub.es Dr. J. J. Perez Dept. Enginyeria Quimica Escola Tecnica Superior Enginyers Industrials, Univ. Politecnica de Catalunya Av. Diagonal 647, 08028 Barcelona Phone: + 34 3 401 6679 FAX: + 34 3 401 6600 e-mail: upceqt01@ebcesca.es SCIENTIFIC PROGRAMME SUNDAY, June 16. 18:00 Welcome 18:15 Opening Lecture Prof. J. Bertran "Some fundamental questions on the role of solvent in chemical reactions" MONDAY, June 17. 9:00 Prof. J. Gao "Solvent effects in organic chemistry from combined QM/MM simulations" 10:00 Prof. K. Merz "Enzyme solvation of small molecules" 11:00 Coffee-Break 11:30 Prof. M. F. Ruiz Lopez "Hybrid QM-MM methods in the study of chemical and biochemical reactive processes in solution" 12:30 Prof. J. L. Rivail "Hybrid QM-CM treatment of Part of Large Covalent Systems: The local self consistent field approach" 13:30 Lunch 15:30 Prof. F. J. Luque "New semi-classical approaches for the description of solvent effects" 16:30 Dr. A. Klamt "COSMO-RS. A novel view of continuum solvation. Overcoming the severe limitations of the dielectric approximation" 17:30 Coffee-Break 18:00 Prof. J. L. Pascual Ahuir "Molecular Surface and Hydrophobicity" TUESDAY, June 18. 9:00 Prof. J. Tomasi "Electric response properties induced upon solvation" 10:00 Prof. C. J. Cramer "The evolution of SMx models: algorithms and applications" 11:00 Coffee-Break 11:30 Prof. F. J. Olivares del Valle "ASEP: a new approximation for the study of solvent effects on the electronic properties of solutes" 12:30 Lunch 15:00 Prof. M. Orozco "The effect of solvent in molecular recognition of biochemical systems" 16:00 Dr. J. Tirado-Rives "Simulation Studies of the Effect of Temperature and Urea on the Solvation of Proteins during Unfolding" 17:00 Coffee-Break 17:30 Prof. J. A. Padro "Molecular dynamics simulations of ions in solution" 18:30 Closing remarks LOCATION Sessions will be done at the "Aula Capilla" in the "Escola Tecnica Superior d'Enginyers Industrials" on the University Campus of Barcelona (Av. Diagonal 647). LANGUAGE The conference language is English. No translation services are available. ACCOMODATION (Non-speakers) Participans are expected to arrange their accomodation. Few hotels with reduced fares which are close to conference room are listed below, but many other hotels exist near the university area. Participans shoud contact directy to the hotel. 1) Hotel Rallye (***) Av. Travesera de les Corts,150 08028 Les Corts (Barcelona) Phone: + 34 3 339 90 50 Fax: + 34 3 411 07 90 Orientate Price: 11.500 pesetas/day 2) Hotel Alguer (**) Pasage Pedro Rodriguez 20 08028 Les Corts (Barcelona) Phone: + 34 3 334 60 50 Fax: + 34 3 333 83 65 Orientate Price: 6000 pesetas/day 3) Col.logis Majors Penyafort-Montserrat-Llull Avinguda Diagonal,643 08028 Les Corts (Barcelona) Phone: + 34 3 330 87 11 Fax: + 34 3 330 87 11 Orientate Price: 5000 pesetas/day FARE Non speakers participans are request to pay 12.000 spanish pesetas (6.000 pesetas for participians under 30) to help us to cover the workshop expenses. Payment: Bank draft payable in Spain (spanish pesetas) made out to "Workshop on molecular solvation-Universitat de Barcelona" Company or personal checks will not be accepted WEATHER Just perfect: warm-hot, sunny and calm. You will be able to take a bath or swim in the "Mare Nostrum". Don't forget your sunglasses. SPONSORS The Organizing Committee acknowledges financial support from: Catalonian Network of Theoretical Chemists Catalonian Network of Molecular Modeling Universitat de Barcelona Universitat Politecnica de Catalunya MAILING ADDRESS Dr. Modesto Orozco Departament de Bioquimica i Biologia Molecular Facultat de Quimica Universitat de Barcelona Marti i Franques 1 Barcelona 08028 Spain REGISTRATION Fill the attached form, and return it by E-mail. It will be effective when the payment arrives ________________________________________________________________________________ ________________________________________________________________________________ Please complete in BLOCK CAPITALS: ********************************************************************* Last Name: First Name: Position: Organization: Address: City and Postal Code: Country: Phone: Fax: e-mail: ****************************************************************** -- modesto From Joel_Wolff@mercury.camsci.com Fri May 10 09:52:03 1996 Received: from camsoft.com for Joel_Wolff@mercury.camsci.com by www.ccl.net (8.7.1/950822.1) id JAA28744; Fri, 10 May 1996 09:19:00 -0400 (EDT) Received: from mercury.camsci.com by camsoft.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA04452; Fri, 10 May 96 09:18:56 EDT Message-Id: Date: 10 May 1996 09:18:51 U From: "Joel Wolff" Subject: Re: CCL-ChemFinder & ISISBas To: chemistry@www.ccl.net, "Lim Teck Sin" Cc: mcblab40@leonis.nus.sg, mcblab43@leonis.nus.sg, mcblawyf@leonis.nus.sg X-Mailer: Mail*Link SMTP-QM 3.0.1 Reply to: RE>CCL:ChemFinder & ISISBase database Please try contacting the technical support department of CambridgeSoft (the makers of ChemFinder) at support@camsoft.com. We should be able to help you with your problem. It would help to know what type of computer is being used, what version of ChemFinder you have, and what version of ISIS/Base you have. Joel A. Wolff, Ph.D. Customer Service Manager CambridgeSoft Corporation 875 Massachusetts Avenue Cambridge, MA 02139 Fax: (617) 491-7203 Compuserve: 76070,615 Internet: support@camsoft.com http://www.camsoft.com -------------------------------------- Date: 5/9/96 11:58 PM To: Joel Wolff >From: Lim Teck Sin Received: by mercury.camsci.com with SMTP;9 May 1996 23:54:50 U Received: from www.ccl.net by camsoft.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA03562; Thu, 9 May 96 23:52:51 EDT Received: for chemistry-request@www.ccl.net by www.ccl.net (8.7.1/950822.1) id PAA23509; Thu, 9 May 1996 15:22:27 -0400 (EDT) Received: from nusunix2.nus.sg for mcblimts@leonis.nus.sg by www.ccl.net (8.7.1/950822.1) id WAA06273; Tue, 7 May 1996 22:45:04 -0400 (EDT) Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by nusunix2.nus.sg (8.7.5/8.7.3) with ESMTP id KAA27147 for ; Wed, 8 May 1996 10:44:52 +0800 Received: from @leonis.nus.sg ([137.132.42.122]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id KAA32490; Wed, 8 May 1996 10:44:51 +0800 Date: Wed, 8 May 1996 10:44:51 +0800 Message-Id: <199605080244.KAA32490@leonis.nus.sg> X-Sender: mcblimts@leonis.nus.sg (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 To: chemistry@www.ccl.net >From: Lim Teck Sin Subject: CCL:ChemFinder & ISISBase database Cc: mcblawyf@leonis.nus.sg, mcblab43@leonis.nus.sg, mcblab40@leonis.nus.sg Content-Type: text/plain; charset="us-ascii" Status: RO Sender: chemistry-request@www.ccl.net Errors-To: jkl@ccl.net Precedence: bulk Hi, We would like to link up one of our ISISBASE databases with some data and structures which are in ChemFinder format. Is this possible? Many thanks in advance. best regards - teck sin --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html --- From owner-chemistry@ccl.net Fri May 10 11:52:05 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id LAA29397; Fri, 10 May 1996 11:11:20 -0400 (EDT) Received: from aardvark.ucs.uoknor.edu for SBOESCH@aardvark.ucs.uoknor.edu by bedrock.ccl.net (8.7.1/950822.1) id LAA20826; Fri, 10 May 1996 11:11:18 -0400 (EDT) From: Received: from aardvark.ucs.uoknor.edu by aardvark.ucs.uoknor.edu (PMDF V4.3-13 #7521) id <01I4JCAX1HK800DFF3@aardvark.ucs.uoknor.edu>; Fri, 10 May 1996 10:11:52 -0500 (CDT) Date: Fri, 10 May 1996 10:11:52 -0500 (CDT) Subject: active space To: chemistry@ccl.net Message-id: <01I4JCAX1HKA00DFF3@aardvark.ucs.uoknor.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hello, I wish to do a CASSCF calculation and was curious how the members of this list go about choosing the active space. If there is sufficient interest, I will summarize the replies. Thanks. Scott Boesch Dept of Chemistry University of Oklahoma scott@perseus.chem.uoknor.edu From momot@iris5.chem.Arizona.EDU Fri May 10 13:52:05 1996 Received: from Arizona.EDU for momot@iris5.chem.Arizona.EDU by www.ccl.net (8.7.1/950822.1) id NAA00143; Fri, 10 May 1996 13:29:30 -0400 (EDT) Received: from iris5.chem.Arizona.EDU by Arizona.EDU (PMDF V5.0-5 #2381) id <01I4JCXOOGQ894FHVH@Arizona.EDU> for chemistry@www.ccl.net; Fri, 10 May 1996 10:27:47 -0700 (MST) Received: by iris5.chem.Arizona.EDU (920330.SGI/911001.SGI) for @maggie.telcom.Arizona.EDU:chemistry@www.ccl.net id AA20446; Fri, 10 May 1996 10:45:17 -0700 Date: Fri, 10 May 1996 10:45:16 +42000 From: Konstantin Momot Subject: Spartan job failure To: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-type: MULTIPART/MIXED; BOUNDARY="Boundary (ID ASq2nNsPiN/o8dNppGKuvA)" --Boundary (ID ASq2nNsPiN/o8dNppGKuvA) Content-type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I am trying to run a single point energy calculation on a metalloporphyrin complex using PM3(tm). The molecule contains 137 atoms, see attached output file. The job crashes for no apparent reason after some time that may range from 1hr to several hrs of CPU time. This is what the directory looks like after the crash: total 37 -rw-r--r-- 1 momot user 444 May 9 13:54 _spartan -rw-r--r-- 1 momot user 0 May 9 18:39 info -rw-r--r-- 1 momot user 9458 May 9 18:39 input -rw-r--r-- 1 momot user 7866 May 9 18:39 output -rw-r--r-- 1 momot user 25 May 9 18:39 propin The output file is attached. Any ideas about what's going on, or how to identify the reason of the crash ? Thanks in advance for your replies, Konstantin Momot momot@iris5.chem.arizona.edu http://aruba.ccit.arizona.edu/~momot/research.html --Boundary (ID ASq2nNsPiN/o8dNppGKuvA) Content-id: Content-type: TEXT/PLAIN; name=spartan.failure; charset=US-ASCII Content-description: Output after the crash Content-transfer-encoding: BASE64 DQpTUEFSVEFOIFNFTUlFTVBJUklDQUwgUFJPR1JBTTogIFNHSS9JUklYNCAg UmVsZWFzZSA0LjAuMWEgICAgICAgICAgICAgICAgICAgICAgDQogIChKb2Ig cnVuIG9uIGlyaXMzKQ0KDQogIFRNUCBDUllTVEFMIFNUUlVDVFVSRSAgICAg ICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAg ICAgIA0KDQogIENhbGN1bGF0aW9uIHN0YXJ0ZWQ6IFRodSBNYXkgIDkgMTg6 Mzk6NTIgMTk5Ng0KDQogIFJ1biB0eXBlOiBTaW5nbGUgcG9pbnQgZW5lcmd5 DQogIE1vZGVsOiBVSEYvUE0zICAgDQogIE51bWJlciBvZiBzaGVsbHM6IDIx MQ0KICAgMTM3IFMgc2hlbGxzDQogICAgNzMgUCBzaGVsbHMNCiAgICAgMSA1 RCBzaGVsbHMNCiAgTnVtYmVyIG9mIGJhc2lzIGZ1bmN0aW9uczogMzYxDQog IE51bWJlciBvZiBlbGVjdHJvbnM6IDM2Nw0KICBVc2Ugb2YgbW9sZWN1bGFy IHN5bW1ldHJ5IGRpc2FibGVkDQogIE1vbGVjdWxhciBjaGFyZ2U6ICAgMQ0K ICBTcGluIG11bHRpcGxpY2l0eTogIDINCg0KICAgICAgICAgICAgICAgQ2Fy dGVzaWFuIENvb3JkaW5hdGVzIChBbmdzdHJvbXMpDQogICAgQXRvbSAgICAg ICAgIFggICAgICAgICAgICAgWSAgICAgICAgICAgICBaICAgICANCiAgICAt LS0tICAgLS0tLS0tLS0tLS0tLSAtLS0tLS0tLS0tLS0tIC0tLS0tLS0tLS0t LS0NCg0KICAgIE4gICAxICAgICAxLjM1ODE1MTkgICAgIDEuMzU3ODc0MyAg ICAgMC4wMDcyNDkyDQogICAgRmUgIDIgICAgIDAuMDAwMDAwMCAgICAgMC4w MDAwMDAwICAgICAwLjAwMDAwMDANCiAgICBOICAgMyAgICAtMS4zNzQ4Nzc5 ICAgIC0xLjM3OTM1OTEgICAgLTAuMDA5NDAxNw0KICAgIE4gICA0ICAgIC0w LjAxODM5NjQgICAgLTAuMDk0NzY2NyAgICAgMi4wMDE4NjA2DQogICAgTiAg IDUgICAgLTAuMTI2MDgwOSAgICAtMC4wNDgyNDE2ICAgIC0xLjk5OTA0NDkN CiAgICBOICAgNiAgICAgMS4zNjE3NzUwICAgIC0xLjM3Mjg5NDMgICAgIDAu MDM4MTEwMQ0KICAgIE4gICA3ICAgIC0xLjM2NTY5MDggICAgIDEuMzgyMjYx MiAgICAtMC4wNDYzNTIwDQogICAgQyAgIDggICAgLTIuNjcxMzA5NyAgICAg MS4yMzM1NDI5ICAgICAwLjMxODI5NTQNCiAgICBDICAgOSAgICAtMS4yMDUz NjY1ICAgICAyLjY2NzQzNTQgICAgLTAuNDk3NDM3OA0KICAgIEMgIDEwICAg ICAxLjIyNDEzMzAgICAgIDIuNjU2MzE1NiAgICAtMC40MzMwNTkxDQogICAg QyAgMTEgICAgIDIuNjQ0MDM3MCAgICAgMS4yMjkzNDI5ICAgICAwLjQ3MzI2 NDgNCiAgICBDICAxMiAgICAgMi42NDMzNDIzICAgIC0xLjIxNTI3NTQgICAg IDAuNTEyNjQzOQ0KICAgIEMgIDEzICAgICAxLjIyMjU2NzggICAgLTIuNjg4 MTcxMSAgICAtMC4zMTYyNjc5DQogICAgQyAgMTQgICAgLTEuMjA2NTg4NCAg ICAtMi42NzU5Mzc5ICAgIC0wLjQyODMxODENCiAgICBDICAxNSAgICAtMi42 OTI5Nzk2ICAgIC0xLjIxNDc0NTYgICAgIDAuMzA2NDQzOQ0KICAgIEMgIDE2 ICAgIC00LjY4OTY3MjUgICAgIDAuMDM0NDQ5NSAgICAgMS4xMjQ4NTk2DQog ICAgQyAgMTcgICAgLTMuMzgyMjI1MCAgICAtMi40NTE2MDI1ICAgICAwLjEw NjgwMjMNCiAgICBDICAxOCAgICAtMy4zMDgwMDg0ICAgICAwLjAxMjQ1Mzgg ICAgIDAuNTgyNzMwMQ0KICAgIEMgIDE5ICAgIC0zLjM1NjQ3MjMgICAgIDIu NDg2MjgwNCAgICAgMC4xMzU5MzcwDQogICAgQyAgMjAgICAgIDAuMDIwMTQ0 MSAgICAgMy4yNTIzNTM5ICAgIC0wLjgwNDM5NjYNCiAgICBDICAyMSAgICAt Mi40ODQ2OTM4ICAgIC0zLjMzMzExMzcgICAgLTAuMzkyMDMwMQ0KICAgIEMg IDIyICAgICAwLjAyMjkxMzkgICAgLTMuMjkxMTI1OCAgICAtMC42NjU0ODEw DQogICAgQyAgMjMgICAgIDIuNDYyMzU3MCAgICAtMy4zNzE1ODU4ICAgIC0w LjA4NjM1NDQNCiAgICBDICAyNCAgICAgMi40NzMyMTAxICAgICAzLjM0MTQy NTIgICAgLTAuMjU4ODAzMA0KICAgIEMgIDI1ICAgICAwLjA0MTY5NDggICAg LTQuNjg3Mzk5NCAgICAtMS4yMDU3NzM3DQogICAgQyAgMjYgICAgIDMuMjQw MjA0NiAgICAgMC4wMTU2MTU4ICAgICAwLjgwMDIzMzUNCiAgICBDICAyNyAg ICAgMy4zMTI2NTE5ICAgIC0yLjQ4MzY2MzggICAgIDAuNDYxMTM3Nw0KICAg IEMgIDI4ICAgIC0yLjQ2NjU0MTMgICAgIDMuMzU2NDQxNyAgICAtMC40MTcz NDA5DQogICAgQyAgMjkgICAgIDMuMzEwNjYxOCAgICAgMi40ODMwNjk5ICAg ICAwLjM1NTIxNzUNCiAgICBDICAzMCAgICAgMC4wNzcyODA2ICAgICA0LjYw NDYzMTkgICAgLTEuNDQyOTg1OQ0KICAgIEMgIDMxICAgICA0LjYzNzY3OTYg ICAgIDAuMDI5MjE2OSAgICAgMS4zNDY5Nzg0DQogICAgSCAgMzIgICAgIDIu NjcxNTg3NSAgICAgNC4yMzI0OTE1ICAgIC0wLjUxOTEwMDUNCiAgICBIICAz MyAgICAtMi42MzcxNjE3ICAgICA0LjI0MjI2NjcgICAgLTAuNjkyNzA4MA0K ICAgIEggIDM0ICAgICAyLjY0NjA0NzggICAgLTQuMjgyODMwNyAgICAtMC4y ODM5NjI4DQogICAgSCAgMzUgICAgLTQuMjU4NzQxNCAgICAgMi42NzMwNDAy ICAgICAwLjM1ODg2MjkNCiAgICBIICAzNiAgICAgNC4xODQwOTg3ICAgICAy LjY4MDQ5MjkgICAgIDAuNjU1Mjc0Ng0KICAgIEggIDM3ICAgIC0yLjY2MTk3 NzggICAgLTQuMjIzOTAwMyAgICAtMC42Njg0OTA1DQogICAgSCAgMzggICAg IDQuMTg2MjY2NCAgICAtMi42NjMwNjg1ICAgICAwLjc1NTIwNzYNCiAgICBI ICAzOSAgICAtNC4yOTUzNjI5ICAgIC0yLjYyNDM2MTUgICAgIDAuMjk0NDI1 Mg0KICAgIEMgIDQwICAgICAwLjAwMjE1NDkgICAgIDAuNzc2MjkxMyAgICAg Mi45Njk1MjU2DQogICAgQyAgNDEgICAgLTAuMDEyNTI0NSAgICAtMS40MTQy NjA3ICAgICAyLjY2MTI0MDENCiAgICBDICA0MiAgICAgMC4wMjQ1OTg0ICAg ICAyLjIxNzYwMzkgICAgIDIuODIwMTE0Ng0KICAgIEMgIDQzICAgIC0xLjM5 MTc5MTkgICAgLTAuMDcyMDg0MyAgICAtMi42MzkwNzYwDQogICAgQyAgNDQg ICAgIDAuNzU3NDc0MiAgICAtMC4xMTg5MzQ0ICAgIC0yLjk1OTcyMTMNCiAg ICBOICA0NSAgICAtMC4wMTEyMTg2ICAgICAwLjE4NjU1NTEgICAgIDQuMTc1 MTA5NA0KICAgIEMgIDQ2ICAgICAwLjM3Njg1MzggICAgIDcuMDkwNDYzNiAg ICAtMi42ODMwNzU3DQogICAgQyAgNDcgICAgIDAuMTIzNDYyMCAgICAgNS43 NjQwOTI5ICAgIC0wLjY2Mzg2MTUNCiAgICBDICA0OCAgICAgMC4xNDYzODI2 ICAgICA0LjY4MTcxNTAgICAgLTIuODQzNTU5MA0KICAgIEMgIDQ5ICAgICAw LjI5OTg3NzYgICAgIDUuOTI5MDE0MiAgICAtMy40MjkzMjU4DQogICAgQyAg NTAgICAgIDAuMjg3NjExNyAgICAgNi45OTU1NDAxICAgIC0xLjMwNzA0MDMN CiAgICBDICA1MSAgICAgMC4wMzEwNDQ3ICAgICA1LjY5NjQzNTAgICAgIDAu ODE4MTk1NQ0KICAgIEMgIDUyICAgICAwLjA3Mzk0ODAgICAgIDMuNDQyNzI5 MiAgICAtMy42OTU3MzU1DQogICAgSCAgNTMgICAgIDAuMzUyMTExNyAgICAg NS45ODcxMTczICAgIC00LjM2NTUzOTENCiAgICBIICA1NCAgICAgMC4zNDUz MzI1ICAgICA3Ljc4MzY3MTkgICAgLTAuNzg4OTM2MQ0KICAgIEMgIDU1ICAg ICAwLjUzMzkxNDUgICAgIDguNDQwMTg5NCAgICAtMy4zNjE4NDcyDQogICAg QyAgNTYgICAgIDcuMjAzOTY4NSAgICAgMC4xMDM1MDc4ICAgICAyLjQxNDQz NTENCiAgICBDICA1NyAgICAgNS43MzA2MzcxICAgICAwLjA1MzE3MDAgICAg IDAuNDkwMzUwMA0KICAgIEMgIDU4ICAgICA0LjgwMzM0MjMgICAgIDAuMDYx Mzk1OSAgICAgMi43MjYwOTY0DQogICAgQyAgNTkgICAgIDYuMDkzMzIxMyAg ICAgMC4wOTM4NjE5ICAgICAzLjI0MzQzNDQNCiAgICBDICA2MCAgICAgNy4w MDkwMjAzICAgICAwLjA5Mjk5OTYgICAgIDEuMDQ5ODM0Ng0KICAgIEMgIDYx ICAgICA1LjU3MDY4OTcgICAgIDAuMDY1ODkwMSAgICAtMS4wMDIxODk4DQog ICAgQyAgNjIgICAgIDMuNjE4MTg3NCAgICAgMC4wNjIwMDg4ICAgICAzLjY1 NTc4MDENCiAgICBIICA2MyAgICAgNi4yMTE4NjIxICAgICAwLjEyNDU2NTkg ICAgIDQuMTgwMzkxOA0KICAgIEggIDY0ICAgICA3Ljc2MTY5MjAgICAgIDAu MTEwNDc2NyAgICAgMC40NzE3NTUyDQogICAgQyAgNjUgICAgIDguNTk4NjY4 MSAgICAgMC4xMjk4OTU1ICAgICAyLjk3Nzc1NzANCiAgICBDICA2NiAgICAg MC4wMDUwNDMwICAgIC03LjI2NzEwMzcgICAgLTIuMzA2NTkxMA0KICAgIEMg IDY3ICAgICAwLjIzMzc0MTEgICAgLTQuODY1NzAwNyAgICAtMi41ODg0NTY5 DQogICAgQyAgNjggICAgLTAuMTU0NDg0NiAgICAtNS44MDE4NTUxICAgIC0w LjM4MzIzOTgNCiAgICBDICA2OSAgICAtMC4xNjQzMTc5ICAgIC03LjA3MDg4 NDIgICAgLTAuOTU4MDAwMw0KICAgIEMgIDcwICAgICAwLjIxNTQ5MDQgICAg LTYuMTU0NjMxMSAgICAtMy4xMDk2NDQyDQogICAgQyAgNzEgICAgIDAuNDU1 ODA1MiAgICAtMy42OTYzMDIyICAgIC0zLjQ5OTQwNTkNCiAgICBDICA3MiAg ICAtMC4zMzY0MTIxICAgIC01LjYzOTc4NzIgICAgIDEuMTA2NDk1MQ0KICAg IEggIDczICAgIC0wLjI4Nzk3OTggICAgLTcuODIzNTM4MyAgICAtMC40MDEx ODQwDQogICAgSCAgNzQgICAgIDAuMzQ4ODM0MiAgICAtNi4yNzc1MjU5ICAg IC00LjAzMTkwMDkNCiAgICBDICA3NSAgICAtMC4wNjI2MDI4ICAgIC04LjY1 MDMyOTYgICAgLTIuODk5NzA1Mg0KICAgIEMgIDc2ICAgIC03LjI1OTgzOTEg ICAgIDAuMTU4ODk4OCAgICAgMi4yMDYxMTQ1DQogICAgQyAgNzcgICAgLTQu ODYyMjMwOCAgICAtMC4wMjc4MzU4ICAgICAyLjQ5NjQwMDgNCiAgICBDICA3 OCAgICAtNS44MDQzODI4ICAgICAwLjE0MjYzNDkgICAgIDAuMjgxNzcwMg0K ICAgIEMgIDc5ICAgIC03LjA3MTc5MzEgICAgIDAuMjA3OTExNCAgICAgMC44 NTE4MDU0DQogICAgQyAgODAgICAgLTYuMTUxMjIxMyAgICAgMC4wMzUwNzU3 ICAgICAzLjAxOTg4ODkNCiAgICBDICA4MSAgICAtMy42NjMwMTc1ICAgIC0w LjE0NTIzMDQgICAgIDMuNDIwMDM1MQ0KICAgIEMgIDgyICAgIC01LjY1ODE3 OTggICAgIDAuMTYxODAyMCAgICAtMS4yMTIyNzU2DQogICAgSCAgODMgICAg LTcuODE4MDY2MSAgICAgMC4yODM1OTA2ICAgICAwLjI5MDA1ODkNCiAgICBI ICA4NCAgICAtNi4yNzg5ODk4ICAgIC0wLjAwMjIxMDAgICAgIDMuOTUyOTE5 Mg0KICAgIEMgIDg1ICAgIC04LjY0Mzc4MTcgICAgIDAuMjYwMDQ1NSAgICAg Mi43OTEyMzA5DQogICAgSCAgODYgICAgIDAuMDc2MTU0OSAgICAgNi41NzU0 NTU3ICAgICAxLjE4MDM1NzENCiAgICBIICA4NyAgICAgMC43NDU2MTAwICAg ICA1LjE4MjA5OTMgICAgIDEuMTQ1MzM2OQ0KICAgIEggIDg4ICAgIC0wLjc4 ODQxNzIgICAgIDUuMjk1MTg0MSAgICAgMS4wNzYwNjQyDQogICAgSCAgODkg ICAgIDAuMTM0OTUyNiAgICAgMy42ODk0ODU2ICAgIC00LjYwMzEwNTUNCiAg ICBIICA5MCAgICAtMC43NDU5MzAxICAgICAzLjAwMTIyNzkgICAgLTMuNTMx MzM2OA0KICAgIEggIDkxICAgICAwLjc4NzA4MTUgICAgIDIuODY3NDQxNyAg ICAtMy40ODYzMjIyDQogICAgSCAgOTIgICAgIDAuNTcwMTk5NyAgICAgOS4x Mjc5MTI1ICAgIC0yLjcwOTYyMTINCiAgICBIICA5MyAgICAtMC4yMDYyMzkz ICAgICA4LjU5MTQ1NjQgICAgLTMuOTE5MTAwOA0KICAgIEggIDk0ICAgICAx LjMyNjgyMjQgICAgIDguNDUwNzU3MCAgICAtMy44ODAyNjY5DQogICAgSCAg OTUgICAgIDYuNDIyMjIzNiAgICAgMC4wODk2MTI3ICAgIC0xLjQyMjczNzgN CiAgICBIICA5NiAgICAgNS4wODA2NzE4ICAgICAwLjgzMjQ2MTEgICAgLTEu MjUyNzI3NQ0KICAgIEggIDk3ICAgICA1LjExMTM1NzIgICAgLTAuNzE2ODcz MiAgICAtMS4yNzEzMzkyDQogICAgSCAgOTggICAgIDMuOTE1MDE5MyAgICAg MC4wODYxMjgzICAgICA0LjU0NDU5MjkNCiAgICBIICA5OSAgICAgMy4xMDc2 NDg4ICAgIC0wLjcyNTE0MjcgICAgIDMuNTE3NDcyMw0KICAgIEggMTAwICAg ICAzLjA4ODE4NTggICAgIDAuODIzNTExMSAgICAgMy40ODc3NTY3DQogICAg SCAxMDEgICAgIDguNTQwNTQ4MyAgICAgMC4xMzI3MzUzICAgICAzLjkyMDk5 NDMNCiAgICBIIDEwMiAgICAgOS4wNDY3NjQ0ICAgICAwLjkxMzMyOTEgICAg IDIuNjg2NjQxNw0KICAgIEggMTAzICAgICA5LjA3MjQ2NDkgICAgLTAuNjM2 MDg2MyAgICAgMi42ODYxOTk3DQogICAgSCAxMDQgICAgLTAuMjEwMjQ2NiAg ICAtOS4yODYzMzIxICAgIC0yLjIyNzMxNTQNCiAgICBIIDEwNSAgICAgMC43 NDkxMjkzICAgIC04Ljg0MDg2OTAgICAgLTMuMzU5MjEwNQ0KICAgIEggMTA2 ICAgIC0wLjc3Mjc0NTMgICAgLTguNjg4NzE1OSAgICAtMy41MTk4MDA3DQog ICAgSCAxMDcgICAgLTAuNDUyNzk2MCAgICAtNi40ODg4NzE2ICAgICAxLjQ5 ODk0MjMNCiAgICBIIDEwOCAgICAtMS4wOTUzNjA0ICAgIC01LjEwMTUyMTUg ICAgIDEuMjgyODYzMQ0KICAgIEggMTA5ICAgICAwLjQyNzk0NDMgICAgLTUu MjE1MzA2MyAgICAgMS40NjI4NDAyDQogICAgSCAxMTAgICAgIDAuNTU5Mjg5 NyAgICAtNC4wMDI5MTYzICAgIC00LjM4ODQxMDENCiAgICBIIDExMSAgICAg MS4yMjU1ODY0ICAgIC0zLjIxNjcwNzUgICAgLTMuMjQ2NTU0Ng0KICAgIEgg MTEyICAgIC0wLjI5NDk4OTYgICAgLTMuMTEzMTM1MyAgICAtMy40NDkzODQ1 DQogICAgSCAxMTMgICAgLTYuNTExMzAwMSAgICAgMC4yMzg1NzAzICAgIC0x LjU5NzY2MTANCiAgICBIIDExNCAgICAtNS4yNTE1NTA3ICAgIC0wLjY0MjUz NTcgICAgLTEuNTA4MjMyNA0KICAgIEggMTE1ICAgIC01LjEyNDY4NDggICAg IDAuOTAxOTIzNCAgICAtMS40NzE3MzU2DQogICAgSCAxMTYgICAgLTMuOTcx NjQ2MyAgICAtMC4xNzY4OTYwICAgICA0LjMxNzAxMDkNCiAgICBIIDExNyAg ICAtMy4xMDAxMTM5ICAgICAwLjYwNTQ0NTYgICAgIDMuMzAyMzcyOQ0KICAg IEggMTE4ICAgIC0zLjE4ODg0NDQgICAgLTAuOTQwNDc0OSAgICAgMy4yMTc4 MjgzDQogICAgSCAxMTkgICAgLTguNjAwNTIzOSAgICAgMC4yMDkyNTY0ICAg ICAzLjczMDA2NDkNCiAgICBIIDEyMCAgICAtOS4xNzEyODk0ICAgIC0wLjQ1 OTMwMzQgICAgIDIuNDY5NTM5NA0KICAgIEggMTIxICAgIC05LjAzMDYwNzIg ICAgIDEuMDgxOTgyNSAgICAgMi41NDQxNTQ2DQogICAgSCAxMjIgICAgLTAu MDM3Mjg1OSAgICAtMS44NjE4NTk2ICAgICA0LjYxNzEyMDMNCiAgICBDIDEy MyAgICAgMi4yMjM0MDI3ICAgIC0wLjEzMzgwNzcgICAgLTIuODE0MzA0OA0K ICAgIE4gMTI0ICAgICAwLjE2NjMzOTEgICAgLTAuMTc3NTMwMyAgICAtNC4x NTYyODc3DQogICAgSCAxMjUgICAgLTIuMjI5MTM0NiAgICAtMC4wNDIyNTUz ICAgIC0yLjE5MDYxOTUNCiAgICBIIDEyNiAgICAtMS44ODIyMzk1ICAgIC0w LjE4MTMyNTcgICAgLTQuNjAzNzM4OA0KICAgIEMgMTI3ICAgIC0xLjIxNDk5 MzQgICAgLTAuMTUwMDg2MiAgICAtMy45NDgzMzI1DQogICAgSCAxMjggICAg IDAuNTc1NTM5MSAgICAtMC4yNTY1MjUxICAgIC01LjA3ODE3NzUNCiAgICBD IDEyOSAgICAtMC4wMjY2OTI5ICAgIC0xLjE5NjgwNDYgICAgIDMuOTUyMjI2 NA0KICAgIEggMTMwICAgICAwLjAwMjAwMDcgICAgIDAuNTkxMTc4NyAgICAg NS4xMDE4NTM4DQogICAgSCAxMzEgICAgLTAuMDE2NDQ4NiAgICAtMi4yNTk1 NjE1ICAgICAyLjIzNDM1ODgNCiAgICBIIDEzMiAgICAgMC4wMjkyMDIwICAg ICAyLjYyNTYzNjEgICAgIDMuNjczODk5Mg0KICAgIEggMTMzICAgICAwLjc5 MjY1OTYgICAgIDIuNDc1MzU4MCAgICAgMi4zMzU1MDE3DQogICAgSCAxMzQg ICAgLTAuNzQ3MjA1OSAgICAgMi40OTMwNzk3ICAgICAyLjM2MTY3MDANCiAg ICBIIDEzNSAgICAgMi42NDA5NjE2ICAgIC0wLjE5NTU0OTcgICAgLTMuNjYz MDQ3Mw0KICAgIEggMTM2ICAgICAyLjUwNjAyMzYgICAgIDAuNjU0OTI4OSAg ICAtMi4zNzkxODczDQogICAgSCAxMzcgICAgIDIuNDY5NzYyMyAgICAtMC44 OTE3ODEzICAgIC0yLjI5ODcwNjgNCg0KICBQb2ludCBHcm91cCA9IEMxICBP cmRlciA9ICAxIE5zeW1vcCA9ICAxDQogIFRoaXMgc3lzdGVtIGhhcyA0MDUg ZGVncmVlcyBvZiBmcmVlZG9tDQo= --Boundary (ID ASq2nNsPiN/o8dNppGKuvA)-- From LSTEFFEN@fair1.fairfield.edu Fri May 10 16:52:07 1996 Received: from fair1.fairfield.edu for LSTEFFEN@fair1.fairfield.edu by www.ccl.net (8.7.1/950822.1) id PAA01069; Fri, 10 May 1996 15:59:01 -0400 (EDT) From: Received: from fair1.fairfield.edu by fair1.fairfield.edu (PMDF V4.3-7 #10178) id <01I4JOFA8NA88YOTRY@fair1.fairfield.edu>; Fri, 10 May 1996 15:59:35 EST Date: Fri, 10 May 1996 15:59:35 -0500 (EST) Subject: Molecular Modeling In the Classroom To: chemistry@www.ccl.net Message-id: <01I4JOFAAISY8YOTRY@fair1.fairfield.edu> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT ********************Final Call for Papers***************************** Molecular Modeling in the Classroom A Symposium for Exchange of Ideas, Problems and Success Stories Regarding the Integration of Molecular Modeling into the Chemistry Curriculum To be held at the 26th New England Regional Meeting of the ACS, Wednesday and Thursday, August 14th and 15th. Danbury, Connecticut. Have you begun to use a modeling programs in your organic, biochemistry, physical or inorganic courses? What have you been using? How have your students responded? Would you like to discuss the efforts of others in this area? The Symposium will include formal presentations (What works, What does not work) and breakout sessions dedicated to simply exchanging ideas. ******************************************************************************************** INTERESTED? Want to present a Paper? There is still time to submit an abstract. The easy way is to submit it via the WWW at: http://192.160.244.139/chem/cfp/cfpform.html Other information can be found on the WWW at: http://192.160.244.139/chem/nerm26.html Or you can send an ACS Abstract form to: Al Adler Department of Chemistry WCSU, Danbury CT 06810 (203) 938-2920 fax (203) 938-9541 OR you can respond directly to the Symposium Chair (email is fine): L. Kraig Steffen Dept. of Chemistry Fairfield University Fairfield, CT 06430 203 254 - 4000 x 2254 203 254 4034 (fax) email: lsteffen@fair1.fairfield.edu CHECK OUT the Western Connecticut WWW page for more information: WWW: http://192.160.244.139/chem/nerm26.html From kramnar@tbc.tbc.com Fri May 10 17:52:07 1996 Received: from uuneo.neosoft.com for kramnar@tbc.tbc.com by www.ccl.net (8.7.1/950822.1) id RAA01655; Fri, 10 May 1996 17:39:34 -0400 (EDT) From: Received: (from utbc@localhost) by uuneo.neosoft.com (8.7.5/8.7.4) with UUCP id QAA01179 for CHEMISTRY@www.ccl.net; Fri, 10 May 1996 16:33:29 -0500 (CDT) Received: from cc:Mail by tbc.tbc.com id AA831770212 Fri, 10 May 96 16:16:52 Date: Fri, 10 May 96 16:16:52 Message-Id: <9604108317.AA831770212@tbc.tbc.com> To: CHEMISTRY@www.ccl.net CC: tkogan@tbc.tbc.com, kramnar@tbc.tbc.com Subject: Computational Chemistry Position Position Available: Senior Scientist, Computational Chemistry. We are seeking a Ph.D. Scientist with two to three years of industrial experience or three to four years of post-doctoral experience in the area of computational chemistry/molecular modeling. The ideal candidate will have strong experience in the design of novel compounds, database searching and 3D-QSAR. The candidate should have strong fundamental concepts in computational chemistry, with some programming experience in addition to familiarity with commercial modeling packages. Experience in the area of combinatorial library design will be a plus. Texas Biotechnology Corporation is located in the heart of the Texas Medical Center in Houston, Texas. We are a small dynamic biopharmaceutical company engaged in the discovery of novel therapeutics for the cariovascular market. We offer competitive salaries, benefits package and a highly stimulating research environment. Please forward your resume for confidential consideration to: Human Resources (Department TPK) Texas Biotechnology Corporation 7000 Fannin Suite 1920 Houston, TX 77030 or by e-mail to tkogan@tbc.com