From owner-chemistry@ccl.net Tue May 21 05:54:21 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id FAA28718; Tue, 21 May 1996 05:10:33 -0400 (EDT) Received: from ursa.cus.cam.ac.uk for dkwm2@cus.cam.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id FAA10353; Tue, 21 May 1996 05:10:32 -0400 (EDT) Received: from apus.cus.cam.ac.uk [131.111.8.2] (ident = root) by ursa.cus.cam.ac.uk with smtp (Smail-3.1.29.0 #77) id m0uLnSO-00011dC; Tue, 21 May 96 10:10 BST Received: by apus.cus.cam.ac.uk (Smail-3.1.29.0 #36) id m0uLnSO-00033yC; Tue, 21 May 96 10:10 BST Sender: dkwm2@cus.cam.ac.uk (D.K.W. Mok) Date: Tue, 21 May 1996 10:10:19 +0100 (BST) From: Daniel Mok X-Sender: dkwm2@apus.cus.cam.ac.uk To: Computational-Chemistry list Subject: Re: CCL:Solid State calculation. In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Although there are many people interested in obtaining code for solid state calculation, it seems that there is no free code available. Concerning there are quite a few free/low cost ab initio/DFT package available, I am a bit surprised. Is that because the solid state calculation was developed earlier than other calculations on molecules, so most of the packages are now distributed commerically? I am just curious..... Daniel On Fri, 17 May 1996, Daniel Mok wrote: > Dear Netters, > > I would like to know is there any free package available to calculate the > electronic structure of a solid/crystal using Density Functional Theory? > ******************************************************************************** * Daniel K.W. Mok * * E-Mail: dkwm2@cam.ac.uk Phone: 01223-336423 * * Office: Dept. of Chemistry, University of Cambridge Fax : 01223-336362 * * Lensfield Rd., Cambridge CB2 1EW, UK. * ******************************************************************************** From Andrepeter.Heiner@vtt.fi Tue May 21 06:54:21 1996 Received: from vtt.fi for Andrepeter.Heiner@vtt.fi by www.ccl.net (8.7.1/950822.1) id GAA29187; Tue, 21 May 1996 06:23:45 -0400 (EDT) Received: from vttmail.vtt.fi (vttmail.vtt.fi [130.188.1.4]) by vtt.fi (8.6.10/8.6.9) with ESMTP id NAA06429; Tue, 21 May 1996 13:22:50 +0300 Received: from pusa (pusa.bel.vtt.fi [130.188.30.51]) by vttmail.vtt.fi (8.7.1/8.6.9) with SMTP id NAA15603; Tue, 21 May 1996 13:22:46 +0300 (EET DST) Date: Tue, 21 May 1996 13:22:46 +0300 (EET DST) Message-Id: <2.2.16.19960521132349.128f0ad4@vttmail.vtt.fi> X-Sender: belaph@vttmail.vtt.fi X-Mailer: Windows Eudora Pro Version 2.2 (16) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net, dibug@sunsite.icm.edu.pl From: "Andreas P. Heiner" Subject: Glycoscience Conference A N N O U N C E M E N T and C A L L F O R C O N T R I R I B U T I O N S. The Second Electronic Glycoscience Conference (EGC-2) will be held on the Internet and World Wide Web from Sept 9 - Sept 20 1996. Conference subject areas will include - Glycosyltransferases - Glycoimmunology - Primary Structure Determination - Glycolipids; - Organic Synthesis - Molecular Modelling, Design and Informatics - Lectins; - Polysaccharides and Cellulose - Proteoglycans and Glycosaminoglycans; - Glycomedicine - Carbohydrate Biotechnology - Glycobiology - Crystallography; - NMR - Function of Carbohydrates in Biological Systems; - Perspectives. Papers and Posters wil be presented on the Web during EGC-2. Authors may opt for permanent publication of their presentations either as a regular journal article in a special issue of Glycoconjugate Journal or on a CD-ROM on the Glycosciences, which will appear early '97. Contributions for the Molecular Modelling, Design and Informatics (MMDI for short) section that fall within the general scope of the conference, and have development and application of theoretical methods as it's main topic, are warmly welcomed. Theoretical approaches encompass almost any method, such as quantum-chemical, semi-emperical, molecular mechanics, Monte Carlo, Molecular Dynamics, and variation thereoff, as well as data-base based methods. Also invited are contributions that employ approaches that have their origin in theoretical biology, such as genetic algorithms, game-strategies etc. (see, e.g., Science 271 (1996), 1365). A strong link between theoretical and experimental work is encouraged, and contributions that deal with macromolecular systems or complexes (carbohydrate-carbohydrate or carbohydrate-protein) are especially wellcome. For more information on the EGC-2 (how to register, hard/software requirements etc.), please check out http://bellatrix.pcl.ox.ac.uk/egc2/home_fr.html. If you want to submit contributions to other sections, you will find the right convener there. Deadline for submission of abstracts is 17 June, and can be sent via e-mail only (!!) to: Andrepeter Heiner, VTT/Biotechnology and Food Research, e-mail: andrepeter.heiner@vtt.fi looking forward meeting you, Andrepeter Heiner. ================================================================= | Andreas P. Heiner | voice : +358-0-456 5105 | | VTT/Biotechnology and | fax : +358-0-455 2103 | | Food Research | e-mail: andrepeter.heiner@vtt.fi | | Biologinkuja 1, | | | PO Box 1500, Espoo | | | FIN-02044 VTT Finland | | ================================================================= >From owner-chemistry@ccl.net Mon May 20 16:22 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id QAA23135; Mon, 20 May 1996 16:22:05 -0400 (EDT) Received: from theory.tc.cornell.edu for jeanne@tc.cornell.edu by bedrock.ccl.net (8.7.1/950822.1) id QAA05379; Mon, 20 May 1996 16:21:56 -0400 (EDT) Received: from [128.84.181.75] (JEANNE.TC.CORNELL.EDU [128.84.181.75]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id PAA74230; Mon, 20 May 1996 15:26:28 -0400 Date: Mon, 20 May 1996 15:26:28 -0400 Message-Id: Mime-Version: 1.0 To: (Recipient list suppressed) From: jeanne@TC.Cornell.EDU (Jeanne C. Butler) Subject: Workshop on Advanced Topics in High Performance Computing Content-Type: text/plain; charset="us-ascii" Content-Length: 1277 Status: RO +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Workshop on Advanced Topics in High Performance Computing + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Cornell Theory Center Cornell University, Ithaca, NY Monday, August 19 - Wednesday, August 21, 1996 Registration deadline: July 15, 1996 The Cornell Theory Center (CTC), a nationally funded high performance computing and communications center, is offering three days of lecture and discussion that take an in-depth look at specific topics in high performance computing. This workshop is intended for intermediate and expert parallel programmers who are actively involved in research that will benefit from the topics presented. The planned session titles are: - Multigrid Methods - Object-Oriented Methods for the Solution of Partial Differential Equations - A Parallel Partial Differential Equation Solver for Fluid Dynamics Computations - Special Topics in HPF Programming - Domain Decomposition and Parallel Code Optimization - Quantum Monte Carlo Methods for Continuum Systems - Data Explorer for Scientific Visualization - Iterative Methods For more information on this workshop and access to the registration form, please see http://www.tc.cornell.edu/Events/Advanced.Aug96/ >From mito@aqua.chem.nagoya-u.ac.jp Thu May 16 09:12 EDT 1996 Received: from aqua.chem.nagoya-u.ac.jp for mito@aqua.chem.nagoya-u.ac.jp by www.ccl.net (8.7.1/950822.1) id JAA03411; Thu, 16 May 1996 09:12:56 -0400 (EDT) Received: (from mito@localhost) by aqua.chem.nagoya-u.ac.jp (8.6.9+2.4W/3.3Wb-94112516) id WAA07989; Thu, 16 May 1996 22:07:44 +0900 Date: Thu, 16 May 1996 22:07:44 +0900 From: Masakatsu ITO Message-Id: <199605161307.WAA07989@aqua.chem.nagoya-u.ac.jp> To: chemistry@www.ccl.net Subject: Lennard-Jones 6-12 parameters of the atoms in polyenes? Content-Type: text Content-Length: 631 Status: RO Dear CCLers, I'm working about the isomerization dynamics of polyenes. I found it's difficult to determine the van der Waals (Lennard-Jones) interation parameter with the ab-initio energies of some geometries. Does anyone know the literature concerning those parameters of the atoms in polyenes(C4H6,C6H8 ...)? Any hints or comments are welcomed. Thanks in advance. Masakatsu Ito, PhD student Department of Structual Molecular Science The Graduate University for Advanced Studies Tel 81(Japan)-52-789-3656 Fax 81(Japan)-52-789-3551 E-mail mito@aqua.chem.nagoya-u.ac.jp Web http://www.chem.nagoya-u.ac.jp/~mito/mito.html >From jmanrique@beilstein.com Thu May 16 10:40 EDT 1996 Received: from news.ossinc.net for jmanrique@beilstein.com by www.ccl.net (8.7.1/950822.1) id KAA03883; Thu, 16 May 1996 10:40:11 -0400 (EDT) Received: from NULL (ad52-024.compuserve.com [199.174.186.24]) by news.ossinc.net (8.6.12/8.6.9) with SMTP id JAA21663 for ; Thu, 16 May 1996 09:49:19 -0600 Date: Thu, 16 May 1996 09:49:19 -0600 Message-Id: <199605161549.JAA21663@news.ossinc.net> X-Sender: jmanrique@mail.beilstein.com X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Transfer-Encoding: quoted-printable To: chemistry@www.ccl.net From: Jorge Manrique Subject: Press Release Content-Type: text/plain; charset="iso-8859-1" Content-Length: 1427 Status: RO PRESS RELEASE May 14, 1996 For Immediate Release=09 Ref.: Kenneth Frazier, U. Wisconsin-Madison Tel: 608 262-2632 =20 Internet: frazier@macc.wisc.edu Ref.: Jorge Manrique, Beilstein Information Systems Tel: 415 358-9091 =20 Internet: jmanrique@beilstein.com CrossFire - Minerva=99: Extending The Reach Of Scholars=20 In The Chemical Sciences, Across North America Madison, WI. =97 The University of Wisconsin-Madison and Beilstein Information Systems, Inc. announced today the creation of a consortium designed to bring the benefits of the CrossFire System to Faculty and students of Ph.D. granting institutions across North America. The program, named CrossFire Minerva=99 after the roman goddess of knowledge and the sciences, will deliver to its users over 215 years of discoveries in the chemical sciences, by means of the client-server system designed by Beilstein. The economies of scale realized by the significant number of institutions who will be subscribers to the system, will be further leveraged by not having to maintain, service or update the large files that make up the CrossFire database. ______________________________________________________ For more details, please point your browser to: http://www.beilstein.com/press.html Jorge Manrique Director of Marketing Beilstein Information Systems, Inc. jmanrique@beilstein.com Phone: 415.358.9091 Fax: 415.358.9099 >From rivelino@ufba.br Mon May 20 17:36 EDT 1996 Received: from canudos.ufba.br for rivelino@ufba.br by www.ccl.net (8.7.1/950822.1) id RAA23754; Mon, 20 May 1996 17:36:06 -0400 (EDT) Received: by canudos.ufba.br (AIX 4.1/UCB 5.64/4.03) id AA29484; Mon, 20 May 1996 18:30:59 -0300 Date: Mon, 20 May 1996 18:30:59 -0300 (GRNLNDST) From: Roberto Rivelino de Melo Moreno To: chemistry@www.ccl.net Cc: Roberto Rivelino de Melo Moreno Subject: Reaction Field Theory (Code) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 1297 Status: RO Dear Netters I would greatly like to get MOPAC version modified in 1989 by the Alan Katritzky's Group and publicated in the J. Org. Chem. 1989, which make quantitative predictions of tautomeric equilibria in aqueos solutions using AM1 with Reaction Field Teory. Although MOPAC7 and MOPAC93 versions include COSMO and Tomasi solvent models, I'm intersted on the Onsager's model, even knowing that this model don't yelds much better results. However, such modified routines are very important to my work. Does anybody can help me ? Thank you in advance. ********************************************************************** * Roberto R. M. Moreno ### * * Instituto de Fisica ### * * Universidade Federal da Bahia ##### * * Salvador - Ba, Brasil ####### * * ph: (071) 237-3610 ######### * * fax: (071) 237-0296 ########### * * e-mail: rivelino@ufba.br ############# * * http://www.ufba.br/ * ********************************************************************** >From polowin@hyper.hyper.com Wed May 15 09:37 EDT 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.1/950822.1) id JAA22537; Wed, 15 May 1996 09:37:18 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id JAA24482; Wed, 15 May 1996 09:44:11 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@www.ccl.net id AA17245; Wed, 15 May 96 09:44:04 -0400 Date: Wed, 15 May 96 09:44:04 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9605151344.AA17245@hyper.hyper.com> To: orcaro@lux.levels.unisa.edu.au (orcaro), chemistry@www.ccl.net (Comp Chem List) Subject: Re: CCL:Hyperchem/MNDO Content-Type: text Content-Length: 1651 Status: RO > From: orcaro@lux.levels.unisa.edu.au (orcaro) > Date: Wed, 15 May 1996 12:35:41 +0930 (GMT+0930) > > I'm trying to do single point calculations on H2SO (Hopfinger > & Pearlstein, J. Comp. Chem., v5, 486-499 (1984)) using the MNDO > semi-empirical method on Hyperchem. However, I get an error > message stating that the Slater exponent of the s orbital is less > than or equal to zero and to check the parameter file mndo_1.abp. > In the parameter file, the value 1.331967 (clearly not less or > equal to zero :-) appears. Does anyone know what is going on? The problem is probably because you have selected only part of the system for the calculation, and the capping atom which lies along the classical- quantum boundary is not parameterized. For example, if I select only the O atom in H2SO and start an MNDO single-point calculation, I get an error message: "Capping atom 1 with atomic number 16: the Slater exponent of s orbital is less then or equal to zero..." The trivial solution is to select all of the atoms, or to select none of them so that the entire system is used. If you really do want to calculate only part of the system, you will probably need either to add parameters for the capping atom(s), or remove the bonds from the system so that none of the atoms are capping-type. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ >From cscwyt@leonis.nus.sg Mon May 20 07:37 EDT 1996 Received: from nusunix2.nus.sg for cscwyt@leonis.nus.sg by www.ccl.net (8.7.1/950822.1) id HAA14958; Mon, 20 May 1996 07:37:27 -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 TAA19751 for ; Mon, 20 May 1996 19:37:09 +0800 Received: (from cscwyt@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id TAA03786; Mon, 20 May 1996 19:37:09 +0800 Date: Mon, 20 May 1996 19:37:09 +0800 From: Wong Yat-Ting Message-Id: <199605201137.TAA03786@leonis.nus.sg> To: chemistry@www.ccl.net Subject: Total Energy of Atoms Cc: cscwyt@leonis.nus.sg Content-Type: text Content-Length: 348 Status: RO Dear Colleagues, I am looking for theoretical or experimental data for the total energy of atoms. I believe the total energy of an atom is the minimum energy to remove all the electrons, that is, sum of the corresponding ionization potentials. I would appreciate any help. Are there any Thanks. Best Regards, Yat-Ting Wong cscwyt@nus.sg >From Y0H8797@ACS.TAMU.EDU Sat May 18 17:38 EDT 1996 Received: from VMS1.TAMU.EDU for Y0H8797@ACS.TAMU.EDU by www.ccl.net (8.7.1/950822.1) id RAA24202; Sat, 18 May 1996 17:38:17 -0400 (EDT) Date: Sat, 18 May 1996 16:37:48 -0500 (CDT) From: YONG HUANG To: CHEMISTRY@www.ccl.net Message-Id: <960518163748.20c2c956@ACS.TAMU.EDU> Subject: Summary: Drawing program to generate Z-matrix Content-Type: text Content-Length: 7058 Status: RO I asked a question of any drawing program we can use to generate the Z-matrix. The following is a summary (plus my comments). Many thanks to everybody that helps me. ------Yong From: SMTP%"Y0H8797@ACS.TAMU.EDU" 7-MAY-1996 22:32:30.93 Subj: CCL:M: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. Yong From: SMTP%"chpajt@bath.ac.uk" 8-MAY-1996 04:02:34.34 Subj: Re: CCL:M:Drawing program to generate Z-matrix Just a thought, cannot you use xmol of the pc to convert from carts to z-matrix? Alex [Comment: I need a drawing program I draw a molecule from scratch and the program generates the Z-matrix. Xmol is probably not what I want. Thanks, Alex.] From: SMTP%"gedeck@organik.uni-erlangen.de" 8-MAY-1996 08:07:47.70 Subj: Re: CCL:M:Drawing program to generate Z-matrix you might like to have a look at MolEdit which might do what you want. It combines a text editor with a molecular viewer, so it lets you control your current input file. It's not a click and draw program, because I prefer to write my Z-matrix by hand. MolEdit is available both as a DOS and a Windows version. The windows version is still beta, so not everything works but it's basic features are ok. Have a look at my home page http://www.organik.uni-erlangen.de/clark/gedeck/ Please drop me a note, if you download the windows version and especially if you have ideas about its improvement or bug reports. Yours sincerely, Peter Gedeck [Comment: Thanks, Dr. Gedeck. Again it's not what I want. But I tried it. It worked great as you said.] From: SMTP%"pherman@cache.com" 8-MAY-1996 11:19:45.85 Subj: Z-matrix [Comment: Dr. Peter Herman from CAChe e-mailed me about another question of mine (Given a Z-matrix, ask CAChe Editor to generate the molecule picture file.) Quite a few other programs can do this but it's not so obvious by CAChe Editor. Later Dr. Manli Zheng also answered this question. I'm not including it here but if you need it I'll e-mail you.] Peter From: SMTP%"manliz@cache.com" 8-MAY-1996 11:30:26.80 Subj: Re: CCL:M:Drawing program to generate Z-matrix Hi, Yong, The CAChe standalone PC will do this indirectly, in that if the user runs MOPAC, they will get a Z Matrix in the MOPAC Input file. However, there is no way to do this directly, since there is no user interface for MOPAC. On the Mac, you could select the molecule, and then do "Create MOPAC Input" from the Options menu, and have a Z Matrix in the MOPAC Input file generated. Manli Zheng, Ph.D. From: SMTP%"lwilson@LaSierra.EDU" 8-MAY-1996 19:44:03.06 Subj: Re: CCL:M:Drawing program to generate Z-matrix Dear Yong; PCMODEL from Serena Software is relatively inexpensive for academia and works very well. I use it to generate Z-matrices for MOPAC to operate on. CONVENIENT to draw and save files in different formats. Serena Software Box 3076 Bloomington, IN 47402-3076 812-333-0823 Hope this helps, lee wilson Chem. Dept. La Sierra University Riverside, CA 92515 From: SMTP%"jsb2@camsoft.com" 8-MAY-1996 20:41:31.00 Subj: Re: CCL:M:Drawing program to generate Z-matrix CS Chem3D can do this. Also, I'm pretty sure that CAChe is now available for Windows. More information about CS Chem3D is available from http://www.camsoft.com I'm not sure, but http://www.cache.com would be a good guess for info on CAChe Jonathan Brecher CambridgeSoft Corporation From: SMTP%"cmrag@mlucom.urz.Uni-Halle.DE" 10-MAY-1996 03:49:26.53 Subj: CCL:G:Z-matrix generation 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: SMTP%"tamasgunda@www.ccl.net" 14-MAY-1996 08:02:06.91 Subj: CCL:M:Z-matrix generation A solution could be Mol2Mol 3.1 from Cherwell Sci. Publ., Oxford. It is a chemical file conversion utility, and not for drawing, but understands a lot of formats of other programs. If you have a 3D structure created by another modelling program, Mol2mol converts it to a Z-matrix interactively, i.e. you can create different Z-matrices with different formats and by using different algorithms from the same molecule. Tamas Gunda ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ [Comment: Thanks to Drs. M.Zheng, L.Wilson, J.Brecher, Horst and T.Gunda. The new PC version of CAChe Editor (with MOPAC), CSChem3D and StrukEd-Lite seem to be what I want. Mol2Mol still requires Z-matrix or other written, not drawn, input. The traditional way to generate input, i.e. writing a Z-matrix, is much appreciated but just not efficient at least for me. However, manually altering the Z-matrix is useful so it's best to have the program to go in both ways: Z-matrix <--> picture.] From duanx@Picard.ml.wpafb.af.mil Tue May 21 16:48:48 1996 Received: from riker.ml.wpafb.af.mil for duanx@Picard.ml.wpafb.af.mil by www.ccl.net (8.7.5/950822.1) id QAA06543; Tue, 21 May 1996 16:37:19 -0400 (EDT) Received: from picard.ml.wpafb.af.mil by riker.ml.wpafb.af.mil (5.65/Ultrix3.0-C) id AA17916; Tue, 21 May 1996 16:37:18 -0400 Received: by Picard.ml.wpafb.af.mil (4.1/version) id AA22500; Tue, 21 May 96 16:37:17 EDT Date: Tue, 21 May 1996 16:37:16 -0400 (EDT) From: Xiaofeng Duan To: chemistry@www.ccl.net Subject: ECP basis set Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters: Does anyone know what is corresponding ECP basis set in G94 to SBK basis set in GAMESS? I first thought that CEP-31G in G94 should be the same as SBK in GAMESS, but I found that CEP-31G gives lower energy. **************************************** Xiaofeng Duan WL/MLBP, Bldg. 654 2941 P St. Ste. 1 Wright-Patterson AFB, OH 45433 (513)255-9164 duanx@Picard.ml.wpafb.af.mil **************************************** From koike@hrl.hitachi.co.jp Tue May 21 22:48:51 1996 Received: from hitiij.hitachi.co.jp for koike@hrl.hitachi.co.jp by www.ccl.net (8.7.5/950822.1) id WAA08043; Tue, 21 May 1996 22:31:03 -0400 (EDT) Received: from hrlgw92.hrl.hitachi.co.jp ([133.144.129.254]) by hitiij.hitachi.co.jp (8.6.12+2.4W/3.4W-hitiij) with ESMTP id JAA17770 for ; Wed, 22 May 1996 09:15:24 +0900 Received: from [133.144.132.237] by hrlgw92.hrl.hitachi.co.jp (8.6.12+2.4W/3.3W9-hrl-2) id JAA15257; Wed, 22 May 1996 09:15:17 +0900 Date: Wed, 22 May 1996 09:15:17 +0900 Message-Id: <199605220015.JAA15257@hrlgw92.hrl.hitachi.co.jp> To: chemistry@www.ccl.net From: koike@hrl.hitachi.co.jp (Asako koike) X-Sender: koike@133.144.140.252 Subject: relaxed amorphous polymer MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8-J13) Dear Netters, I am interested in the method for atmomistic modeling of well-relaxed amorphous polymers. The model system must be a rectangular parallelepiped with two dimentional boundaries, because I would like to simulate the confined amorphous polymer by MD. Does anybody know the references abount this? Thanks for your help. ***************************************************************************** Asako Koike Hitachi Research Laboratory Hitachi, Ltd. 7-1-1, Omika-cho, Hitachi-city Ibaraki, 319-12 JAPAN Tel: +81 294 52 5111 Fax: +81 294 52 7610 E-mail:koike@hrl.hitachi.co.jp ***************************************************************************** >From cies1@ciesnet.cies.org Tue May 21 12:44 EDT 1996 Received: from GALAXY for cies1@ciesnet.cies.org by bedrock.ccl.net (8.7.1/950822.1) id MAA15723; Tue, 21 May 1996 12:44:35 -0400 (EDT) From: Date: Tue, 21 May 1996 12:20:14 -0400 Message-Id: <96052112201380@ciesnet.cies.org> To: chemistry@www.ccl.net Subject: Deadline Reminder for 1997-98 Fulbright Scholar Program Please Post/Disseminate To Lists FULBRIGHT SCHOLAR PROGRAM: INTERNATIONAL OPPORTUNITIES FOR U.S. FACULTY AND PROFESSIONALS IN CHEMISTRY Reminder: August 1 Deadline Approaching for the 1997-98 Competition Visit the Web Site: Program information and the listing of 1997-98 opportunities can be accessed via the Fulbright Scholar Program Web site at http://www.cies.org Summary: Below is a brief description of Fulbright grants for U.S. citizens to engage in lecturing and advanced research worldwide. These grants are excellent professional development opportunities and provide funding to pursue professional interests abroad. FULBRIGHT GRANTS FOR U.S. FACULTY AND PROFESSIONALS Description: Over 800 awards for college and university faculty and nonacademic professionals to lecture or pursue advanced research and/or related professional activity abroad. For U.S. candidates, grants are available to nearly 130 countries. Application Deadline: U.S. candidates have an August 1 deadline for lecturing or research awards. Non-U.S. candidates apply in their home country for awards to come to the United States. Areas of Interest: Opportunities exist in every area of the social sciences, arts and humanities, sciences, and many professional fields. Fulbright-supported activities include undergraduate and graduate teaching, individual advanced research, joint research collaboration, and more. Basic Eligibility Requirements: Ph.D. or equivalent professional/terminal degree at the time of application and U.S. citizenship (permanent residency is not sufficient). For professionals and artists outside academe, recognized professional standing comparable to that associated with the doctorate in higher education is required, unless otherwise noted in the individual award description. College or university teaching experience is expected at the level and in the field of the advertised assignment or proposed lecturing activity for lecturing and combined lecturing/research awards. Grant Duration: Awards range in duration from two months to twelve months. Most lecturing assignments are for an academic term/semester or a full academic year. Language: Foreign language proficiency may be expected as specified in the award description or as required for the completion of the proposed lecturing or research project. The majority of teaching assignments are in English. The major exceptions are Central and South America, where Spanish is usually required, and francophone Africa, where one is expected to be fluent in French. Action: U.S. candidates may view detailed descriptions of award opportunities and request application materials via the Fulbright Scholar Program web site: http://www.cies.org Requests for hard copy of the awards booklet and application kit can be made by E-mail: cies1@ciesnet.cies.org (Requests for mailing of materials only!) Telephone: 202/686-7877 U.S. mail: USIA Fulbright Senior Scholar Program Council for International Exchange of Scholars Box INET 3007 Tilden St., NW, Suite 5M Washington, DC 20008-3009 Non-U.S. candidates must contact the Fulbright commission or U.S. embassy in their home country.