From Renate_Griffith@uow.edu.au Mon Apr 10 00:28:22 1995 Received: from wyrm.cc.uow.edu.au for Renate_Griffith@uow.edu.au by www.ccl.net (8.6.10/930601.1506) id AAA16280; Mon, 10 Apr 1995 00:16:13 -0400 Received: from uow.edu.au (ms-gw.uow.edu.au [130.130.68.33]) by wyrm.cc.uow.edu.au (8.6.10/8.6.9) with SMTP id OAA22717; Mon, 10 Apr 1995 14:15:06 +1000 Message-ID: Date: 10 Apr 1995 14:12:46 +1000 From: "Renate Griffith" Return-Receipt-To: "Renate Griffith" Subject: changes in .pdb file format To: "COMPUTATIONAL CHEMISTRY LIST" , "DIBUG@comp.bioz.unibas.ch" , "spartan_list" X-Mailer: Mail*Link SMTP-MS 3.0.1 Hi everybody, in its latest newsletter, the Protein Data Bank announced changes in format of the ATOM and HETATM records and other changes to their format. We use .pdb files as a standard when transferring files from unix to macintosh systems and also import .pdb into wavefunction's spartan and biosym's discover software. Do we need to be concerned about the changes? Renate From noy@tci002.uibk.ac.at Mon Apr 10 07:28:29 1995 Received: from uibk.ac.at for noy@tci002.uibk.ac.at by www.ccl.net (8.6.10/930601.1506) id HAA19860; Mon, 10 Apr 1995 07:18:19 -0400 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA05019 (5.65c/IDA-1.4.4 for ); Mon, 10 Apr 1995 13:18:12 +0200 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA05409; Mon, 10 Apr 1995 13:18:11 +0200 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9504101118.AA05409@tci002.uibk.ac.at> Subject: Re: CCL:Does optimized structure depend on the input? To: shubin@email.unc.edu (Shubin Liu), chemistry@ccl.net Date: Mon, 10 Apr 1995 13:18:10 +0200 (DFT) In-Reply-To: from "Shubin Liu" at Apr 7, 95 12:50:53 pm X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 2683 : Dear all CCLers: : : Recently I come up with a question that using Gaussian 92, does the : optimized geometrical structure depend on the initial input? Since the : result is a local minimum, the answer seems yes. But how to avoid this : local minimum to obtain a global minimum? Please give me a reply if you : have an idea. Thank you! : : Shubin Dear Shubin, Gaussian 92 will locate to the next (closet) minima using various methods, steepest descent, conjugated gradient and so on. Therefore, you are right that the optimized geometrical structure definitely depends on the initial input. To my limit knowledge, there is no ultimate method to locate the global minimum, especially when the potential hypersurface is rather complicated. The most promising method in the modern days is "simulated annealing" [1] with the help of statistical mechanics, molecular dynamics and Monte Carlo simulations to find the global minimum. The idea is to search all the energetically possible areas as much as possible by increasing temperature so that molecular complexe can wander over the energy barrier (Gaussian can't do that since it always goes downhill) and then gradually decrease the temperature to allow the molecular complex to relax to the lowest minimum. Statistical mechanics tools are used to search the possible potential hypersurface. Somebody believes that this is the ONLY gauranteed method to find the global minimum.[2,3] The method is applied in connection with DFT and HF theory for mimization of geometry and wave-function paremeters on the fly. This approach is so-called Car-Parinello molecular dynamics [4] (see review in [5]) which successfully works with solid-state but now extends to organic chemistry [6]. Reference ========= 1. S. Kirkpatrick, C. D. Gelatt Jr. and M. P. Vecchi, Science 220: 4598 (1983) 2. P. J. M. van Laarhoven and E. H. L. Aarts, Simulated Annealing: Theory and Applications (Reidel, Dordrecht, 1987). 3. B. Hartke and E. A. Carter, J. Chem. Phys. 97: 6569 (1992). 4. R. Car and M. Parinello, Phys. Rev. Letters 55: 2473 (1985). 5. D. K. Remler and P. A. Madden, Mol. Phys. 70: 921 (1990). 6. U. C. Singh and P. A. Kollman, J. Comput. Chem. 7: 718 (1986). Hope this helps somehow. take care, Teerakiat ---------------------------------------------------------------------------- Teerakiat Kerdcharoen E-mail: noy@tci2.uibk.ac.at (University of Innsbruck) noy@atc.atccu.chula.ac.th (Bangkok) (Permanent E-mail address) Homepage http://www-c724.uibk.ac.at/noy/ http://atc.atccu.chula.ac.th/noyhome/ ----------------------------------------------------------------------------- From cmsroot@scf.fundp.ac.be Mon Apr 10 10:13:32 1995 Received: from hermes.fundp.ac.be for cmsroot@scf.fundp.ac.be by www.ccl.net (8.6.10/930601.1506) id KAA22959; Mon, 10 Apr 1995 10:06:42 -0400 Received: by hermes.fundp.ac.be; id AA01711; Mon, 10 Apr 1995 16:13:50 +0200 Received: from couperin.scf.fundp.ac.be by hermes.fundp.ac.be; id AA01711; Mon, 10 Apr 1995 16:13:50 +0200 Received: from cta-mac5.scf.fundp.ac.be by couperin.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA33795; Mon, 10 Apr 1995 15:49:45 +0200 Date: Mon, 10 Apr 1995 15:49:45 +0200 Message-Id: <9504101349.AA33795@couperin.scf.fundp.ac.be> X-Sender: cmsroot@couperin.scf.fundp.ac.be Return-Receipt-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: cmsroot@scf.fundp.ac.be (Marc De Wil) Subject: Crystallographic Teaching Programs Need Dear Netters, We are looking for programs that will help stundents who are having an introduction lecture to crystallography. Especially we are seeking for programs to demonstrate symmetries in crystallographic structures. Every references to other teaching program tools will be welcomed (we've heard of a program called FOURDEM that demonstrates how does a DRX resolution process works). Many thanks in advance for your responds, Sincerely Yours, Marc De Wil Facultes Universitaires Notre Dame de la Paix Departement de Chimie rue de Bruxelles 61 B-5000 Namur BELGIUM Tel. 32-81-72 45 57 32-81-72 45 68 Fax. 32-81-75 45 30 From DAVID@UCONNVM.UCONN.EDU Mon Apr 10 11:43:32 1995 Received: from phem3 for DAVID@UCONNVM.UCONN.EDU by www.ccl.net (8.6.10/930601.1506) id LAA24543; Mon, 10 Apr 1995 11:35:12 -0400 Received: from UCONNVM.UCONN.EDU (MAILER@UCONNVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HP67V8N4LS98UPP2@phem3.acs.ohio-state.edu>; Mon, 10 Apr 1995 11:34:58 EDT Received: from UConnVM.UConn.Edu (NJE origin DAVID@UCONNVM) by UCONNVM.UCONN.EDU (LMail V1.2a/1.8a) with BSMTP id 3262; Mon, 10 Apr 1995 11:33:04 -0400 Date: Mon, 10 Apr 1995 11:24:41 -0400 (EDT) From: Carl David Subject: Cu ab initio problems To: chemistry@ccl.net Message-id: <950410.113300.EDT.DAVID@UConnVM.UConn.Edu> Content-transfer-encoding: 7BIT We have been attempting to use GAMESS in some computations on Cu(II) complexes and experiencing difficulties with convergence which has generated questions. Can some person on the net help us out? Here are the questions: 1)What is the significance of populating extra orbital functions on the metal above the 3d for e.g., Cu? 2)Using TZV basis functions, how was the default convergence criterion set? We are suffering from an unending oscillation at low DIIS error (3E-6) and we are tempted to abort the calculation. 3)Is there a good general reference on ab initio methods for transition metals? Thanks for any help you can give us. Sincerely Carl David & Jeff Bocarsly From shubin@email.unc.edu Mon Apr 10 12:28:39 1995 Received: from email.unc.edu for shubin@email.unc.edu by www.ccl.net (8.6.10/930601.1506) id MAA25585; Mon, 10 Apr 1995 12:17:57 -0400 Received: by email.unc.edu (AIX 3.2/UCB 5.64/4.03) id AA54129; Mon, 10 Apr 1995 12:17:50 -0400 Date: Mon, 10 Apr 1995 12:17:49 -0400 (EDT) From: Shubin Liu X-Sender: shubin@isisa.oit.unc.edu To: chemistry@ccl.net Cc: chemistry@ccl.net Subject: CCL:Summary of the question: Does optimized structure depend on the input? In-Reply-To: <9504101118.AA05409@tci002.uibk.ac.at> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all CCLers: Last Friday, I posted the question of whether the optimized structure depends on the input. I recieved a number of reponses from you guys. Thanks are due to all of you who promptly responsed my qusetion. Following are the answers: ------------------------------------------------------------------------- >From TANG@kitten.chem.uh.eduMon Apr 10 09:51:49 1995 There is no optimization method to my knowledge that can GUARRANTEE to reach a global minimum. Searching a global minimum becomes more difficult with increase of the number of variables. For small molecules, chemical (or any) intuition is at times the only guide for searching what is desired. For instance, when dealing with TiCl_6 complex, it's good to try Oh symmetric geometry first. The "best" way other than the Good luck. -------------------------------------------------------------------------- From: David Close Part of what you say is true. But part of the answer depends on the types of problems your are dealing with. A good example of a local minimum would be trying to do a calculation on an isolated molecule. As torsion angles vary there are going to be geometries encountered where strong intra-molecular hydrogen bonds form. Often times the calculation stops at this local minima. However in a more realistic situation, the atoms forming the intra-molecular bond are most likely tied up with H-bonds to neighboring molecules. But few of us can afford the computer time to add very many neighboring molecules. One trick here is to use small neighboring molecules like waters of hydra- tion. But there are many other things that one can do. First of all, what systems are you studying, and what are you trying to learn? --------------------------------------------------------------------------- >From lim@rani.chem.yale.eduMon Apr 10 09:52:30 1995 Most geometry optimization algorithms find a nearby local minimum, as opposed to a global minimum. In general, it is not an easy task to find out the global minimum of a molecule, especially when the molecule becomes larger. But there are mothods for locating global minima. The simulated annealing method is one example. However, in general, we don't know how many conformers there will be in a given molecule. So we try to find out as many (low-energy) conformers as possible in a conformational space. This is called 'conformational searching'. There are two major categories in the conformational searching: 1) deterministic method 2) stochastic method Method 1) is used in small to medium systems and method 2) in medium to large systems. You can get more information from A. R. Leach "A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules" in Reviews in Computational Chemistry, Ed. K. B. Lipkowitz and D. B. Boyd, Vol. 2, VCH, 1991. -Dongchul Lim -------------------------------------------------------------------------- >From sbl@linus.herl.epa.govMon Apr 10 09:52:42 1995 To the best of my knowledge there is no direct way to find a global minima apart from a reasonably exhaustive search for all degrees of freedom. The approaches may include systematic conformational searches ro random sampling of conformational space using a molecular mechanics force field level of theory followed by a more focused search using semi-empirical methods (for poorly parameterized chemical species) and ab initio calculations at selected local minima to verify the global minima at a given level of theory. You should talk with Alex Tropsha with the Pharmacy School Modelling Laboratory, tropsha@gibbs.oit.unc.edu. -------------------------------------------------------------------------- >From ccl@cric.chemres.huMon Apr 10 09:52:54 1995 As far as I know, there are numerous tricks, methods and practical recipes, but neither has strict guaranties that you will find the global minimum and not only a local one. --------------------------------------------------------------------------- >From montero@coch01.chm.tu-dresden.deMon Apr 10 09:53:27 1995 G92, as all other geometry optimizing theoretical procedures, looks for minimal energy in a function of the nuclear coordinates. This func- tion is the electronic hamiltonian of the molecule. If you start from a geometry very near or very far from the absolute minimum, the result could be a partial minimum. Gradients are calculated analiticaly, and very accurate input data can give a first gradient displacement going farther than the right amount. In such a case, a van der Waals minimum could be attained (in a predisociative state, for example) in place of the equilibrium geometry. A too distorted input can conduct to unpredicatable results. It is a matter of experience and doing it many times. If not, theore- tical chemistry research is meaningless, because programs and computers are doing all things. ---------------------------------------------------------------------------- >From elewars@alchemy.chem.utoronto.caMon Apr 10 09:53:42 1995 Shubin Liu (shubin@email.unc.edu) asked how one can be sure he has found the global, rather than merely a local, minimum. I think there is no short answer to this question. If you are looking at something like water or methane, where everyone knows in a general way what the answer looks like, there is no ambiguity (what's the n-fold analog of an ambiguity?), and you might even dispense with the frequency job which is usually considered prudent to characterize a stationary state. But note that even very simple molecules can have PES's with >1 minimum. If you are working with proteins I suspect that at the current state of the art you may as well forget about nailing down the global minimum. Somewhere between water and a peptide you can worry about finding the global min. If, as is usually the case, the various possible minima you are concerned about arise >from conformational possibilities, the systematic way to look for the global one is with a conformational search program as implemented in several commercial packages, e.g. Spartan. If you have no hangups about gambling, there is at least one stochastic search program, PCGlobal, from Serena Software, which randomly generates a slew of input structures, hopefully including some you may not have thought of. If your molecule is not too big you could do the job by hand, using input structures corresponding to all reasonable-looking possibilities for minima; your computational chemistry program should slide each one into the nearest minimum for the level you're using; if size doesn't make it impractical then do a freq job to see if the lowest-E stationary point is really a min. ------------------------------------------------------------------------------ >From FOX@cmchem.chem.cmu.eduMon Apr 10 09:53:50 1995 There are a number of possibilities raised by your question about how the Gaussian input can give rise to a local minimum, 1) You could have symmetry constrained the input and the true minimum does not have the initial symmetry 2) You could have started near a local minimum and the global minimum is separated by a barrier. 3) You supplied a Z-matrix which does not span the full conformational space, either by restricting some internal coordinates, i.e. having too few coordinates, or by supplying a set with a redundancy so that it effectively has too few variables. Only the third would get close to being an input error. The first two qualify as constrained solutions and local solutions respectively. Check to see that your input spans the full conformational space with the keyword FOPT in place of OPT. It does not change the algorithm, simply adds a check that the coordinate supplied are linearly independent and sufficient in number to span the space. If you have symmetry constraing then the frequency result will guide you in reducing the symmetry and displacing toward the true minimum. If you simply have located a local minimum try SCAN'ing the surface, possibly with a lower cost method, to locate other potential minima. ---------------------------------------------------------------------------- >From GOVENDEM@che.und.ac.zaMon Apr 10 09:54:01 1995 To obtain a global minimum, the entire PES has to be scanned, and not a region..this is however difficult in some cases where there is little experimental support. ---------------------------------------------------------------------------- >From bouyer@ext.jussieu.frMon Apr 10 09:54:12 1995 About local and global minimum, there is a simple answer: we cannot be sure of the minimum is local or global. All optimizer converge to an local minimum. To be sure of a global one, try others geometries (a little distorted) and calculate the energy. Within gaussian, there is a keyword (I don't remember, perhaps SCAN, see the documentation) that scan the potential energy surface. So gaussian can do that for you. -------------------------------------------------------------------------- >From noy@tci002.uibk.ac.atMon Apr 10 09:54:19 1995 Gaussian 92 will locate to the next (closet) minima using various methods, steepest descent, conjugated gradient and so on. Therefore, you are right that the optimized geometrical structure definitely depends on the initial input. To my limit knowledge, there is no ultimate method to locate the global minimum, especially when the potential hypersurface is rather complicated. The most promising method in the modern days is "simulated annealing" [1] with the help of statistical mechanics, molecular dynamics and Monte Carlo simulations to find the global minimum. The idea is to search all the energetically possible areas as much as possible by increasing temperature so that molecular complexe can wander over the energy barrier (Gaussian can't do that since it always goes downhill) and then gradually decrease the temperature to allow the molecular complex to relax to the lowest minimum. Statistical mechanics tools are used to search the possible potential hypersurface. Somebody believes that this is the ONLY gauranteed method to find the global minimum.[2,3] The method is applied in connection with DFT and HF theory for mimization of geometry and wave-function paremeters on the fly. This approach is so-called Car-Parinello molecular dynamics [4] (see review in [5]) which successfully works with solid-state but now extends to organic chemistry [6]. Reference ========= 1. S. Kirkpatrick, C. D. Gelatt Jr. and M. P. Vecchi, Science 220: 4598 (1983) 2. P. J. M. van Laarhoven and E. H. L. Aarts, Simulated Annealing: Theory and Applications (Reidel, Dordrecht, 1987). 3. B. Hartke and E. A. Carter, J. Chem. Phys. 97: 6569 (1992). 4. R. Car and M. Parinello, Phys. Rev. Letters 55: 2473 (1985). 5. D. K. Remler and P. A. Madden, Mol. Phys. 70: 921 (1990). 6. U. C. Singh and P. A. Kollman, J. Comput. Chem. 7: 718 (1986). ---------------------------------------------------------------------------- Best regards, Shubin ............................................................................. Shubin Liu Department of Chemistry Email: shubin@email.unc.edu University of North Carolina sliu@mulliken.chem.unc.edu Chapel Hill, NC 27599-3290 Tel : (919) 962-0150(O) USA (919) 914-6923(H) ............................................................................. From elcana@iqm.unicamp.br Mon Apr 10 13:43:34 1995 Received: from pilsen.iqm.unicamp.br for elcana@iqm.unicamp.br by www.ccl.net (8.6.10/930601.1506) id NAA27193; Mon, 10 Apr 1995 13:40:49 -0400 Received: (elcana@localhost) by pilsen.iqm.unicamp.br (8.6.10/8.3) id OAA01622; Mon, 10 Apr 1995 14:34:47 -0300 From: Anselmo Elcana de Oliveira Message-Id: <199504101734.OAA01622@pilsen.iqm.unicamp.br> Subject: C13 NMR chemical shifts To: chemistry@ccl.net Date: Mon, 10 Apr 1995 14:34:43 -0300 (EST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 190 Hi netters Does anybody know where I can find a program to calculate the C13 NMR chemical shifts? Please send the answers to me, not to the list. Thanks, Elcana elcana@iqm.unicamp.br From feaster@tessa.iaf.uiowa.edu Mon Apr 10 13:43:38 1995 Received: from ns-mx.uiowa.edu for feaster@tessa.iaf.uiowa.edu by www.ccl.net (8.6.10/930601.1506) id NAA27223; Mon, 10 Apr 1995 13:42:58 -0400 Received: from tessa.iaf.uiowa.edu by ns-mx.uiowa.edu (8.6.10/19950309.1) on Mon, 10 Apr 1995 12:42:10 -0500 id MAA32531 with ESMTP Received: by tessa.iaf.uiowa.edu (950215.405.SGI.8.6.10/891024) on Mon, 10 Apr 1995 12:40:02 -0500 id MAA01109 Date: Mon, 10 Apr 1995 12:27:25 -0500 (CDT) From: shawn feaster Subject: protein-substrate TS modeling To: modeling_help -- Amber Mailing List , BIOSYM Mailing List , Computational Chemistry List , Charmm List , Sybyl List Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII To All: Ihave currently constructed the "transition state" for cholesterol esterase and one of its substrates. But, before I can proceed I need to obtain suitable parameters to be used during dynamic and molecular mechanics minimizations for the tetrahedral intermediates C-O(-) group. Is there anybody out in cyber space that can give me some advice and/or references. This would greatly enhance my experimental data which is awaiting the modeling results for publication. I currently do most of my work with sybyl, but I will soon have access to stand alone charmm. Thanks in advance, Shawn Feaster feaster@tessa.iaf.uiowa.edu From dimitris@3dp.com Mon Apr 10 14:43:39 1995 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.6.10/930601.1506) id OAA00428; Mon, 10 Apr 1995 14:29:41 -0400 Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@ccl.net id AA19750; Mon, 10 Apr 95 14:32:40 -0400 Received: by europa.3dp.com (931110.SGI) id AA07618; Mon, 10 Apr 95 14:31:41 -0400 From: "Dimitris Agrafiotis" Message-Id: <9504101431.ZM7616@europa.3dp.com> Date: Mon, 10 Apr 1995 14:31:41 -0400 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: [Q] RCS and diff for Windows Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Because of a temporary loss of access to Usenet, I post this question to CCL in case someone can help. Does anybody know of any version control and file difference programs for Windows? For those familiar with Unix, I need the equivalent of RCS/SCCS and 'diff' for Windows. Thanks, -- Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com 3-Dimensional Pharmaceuticals, Inc. | tel: (610) 458-6045 665 Stockton Drive, Suite 104 | fax: (610) 458-8249 Exton, PA 19341 From merkle@parc.xerox.com Mon Apr 10 19:58:39 1995 Received: from alpha.xerox.com for merkle@parc.xerox.com by www.ccl.net (8.6.10/930601.1506) id TAA05658; Mon, 10 Apr 1995 19:53:31 -0400 Received: from manarken.parc.xerox.com ([13.2.116.21]) by alpha.xerox.com with SMTP id <14439(2)>; Mon, 10 Apr 1995 16:52:51 PDT Received: by manarken.parc.xerox.com id <12173>; Mon, 10 Apr 1995 16:52:46 -0700 From: Ralph Merkle To: chemistry@ccl.net Subject: 1995 Nanotechnology Conference Message-Id: <95Apr10.165246pdt.12173@manarken.parc.xerox.com> Date: Mon, 10 Apr 1995 16:52:32 PDT CALL FOR PAPERS Fourth Foresight Conference on Molecular Nanotechnology SUMMARY: The conference will be held November 9-11, 1995, in Palo Alto. It is a multidisciplinary meeting on molecular nanotechnology, that is, thorough three-dimensional structural control of materials and devices at the molecular level. Attendees will include chemists, materials scientists, physicists, engineers, and computer scientists interested in learning about the field and participating in its development. For further information, contact foresight@cup.portal.com, or see the Web page: ftp://ftp.parc.xerox.com/pub/nano/nano4.html ANNOUNCEMENT: Fourth Foresight Conference on Molecular Nanotechnology November 9-11, 1995 Palo Alto, California Sponsor: Foresight Institute Cosponsors: Caltech Materials and Process Simulation Center USC Molecular Robotics Lab Institute for Molecular Manufacturing This conference is a meeting of scientists and technologists working in fields leading toward molecular nanotechnology: thorough three-dimensional structural control of materials and devices at the molecular level. The conference will cover topics relevant to the pursuit of molecular control, drawing from fields such as: supramolecular chemistry and self assembly proximal probes (e.g. STM, AFM) biochemistry and protein engineering computational chemistry and molecular modeling computer science (e.g. computational models, system design issues) natural molecular machines (e.g. flagellar motor, ribosome) materials science mechanical engineering (CAD) and robotics many others Developments in these fields are converging, opening opportunities for fruitful collaboration in developing new instruments, devices, and capabilities. Topics and invited speakers include: Donald Brenner, N. Carolina State Univ. Simulated Engineering of Nanostructures Richard Colton, NRL Tip Surface Interactions Eric Drexler, Institute for Molecular Manufacturing Directions in Nanotechnology William A. Goddard III, Caltech Computational Chemistry and Nanotechnology Tracy Handel, UC Berkeley Protein Design Adm. David Jeremiah, USN (Ret.), Technology Strategies and Alliances, (Topic to be announced) Ralph Merkle, Xerox PARC Design Considerations for an Assembler Charles Musgrave, MIT Chemical Synthesis of Nanomachinery Aristides Requicha, USC Molecular Robotics Richard Smalley, Rice University Nanotechnology at Rice J. Fraser Stoddart, University of Birmingham The Art and Science of Self-assembling Molecular Machines FEYNMAN PRIZE The 1995 Feynman Prize in Nanotechnology (and accompanying $10,000 award) will be presented at the meeting to the researcher whose recent work has most advanced the development of molecular nanotechnology. Nomination information is available from the Foresight Institute, or see on the Web ftp://ftp.parc.xerox.com/pub/nano/feynmanPrize.html DEMONSTRATIONS Leading vendors will demonstrate products useful in the pursuit of molecular control, including molecular modeling software and hardware, and proximal probe systems (e.g. STM). CALL FOR PAPERS Contributions on relevant topics are solicited for presentation in lecture or poster format. Potential contributors are asked to submit an abstract (200-400 words), including names, addresses, telephone and fax numbers of the author(s), email address, and an indication of whether oral or poster presentation is preferred. Papers of both kinds will be reviewed for publication. Authors will be encouraged to make their papers available electronically, and accepted preprints will be published on the Web. In choosing papers, priority will be given to (1) cogent descriptions of the state of the art in techniques relevant to the construction of complex molecular systems, (2) well-grounded proposals for multidisciplinary efforts which, if funded and pursued, could substantially advance the state of the art, and (3) reports of recent relevant research. JOURNAL & BOOK PUBLICATION OF PROCEEDINGS Proceedings of the conference will be refereed and published in a special issue of the international journal Nanotechnology and later in book form. Abstracts due June 30, 1995 Notification of acceptance August 1, 1995 Manuscripts due October 15, 1995 Abstracts should be directed to the Foresight Institute, Box 61058, Palo Alto, CA 94306, USA; fax 415-324-2497; email foresight@cup.portal.com. SITE AND ACCOMMODATIONS Conference sessions will be held at the Hyatt Hotel in Palo Alto. Accommodation arrangements should be made directly with the hotel. Reservations should be made by October 23; when making reservations, mention that you are attending the "Foresight Nanotechnology Conference" to obtain the lower conference room rate. Deposits in the amount of the first night's stay plus tax are required to guarantee reservations; these are refundable up to 6 PM on the date of arrival. Room rate: $93, single or double occupancy, plus 10% local tax. Hyatt Hotel 4219 El Camino Real Palo Alto, CA 94306 (415) 493-8000 tel (415) 858-1151 fax TRANSPORTATION The conference site is easily reached from San Francisco International Airport and San Jose International Airport. Information on ground transportation services will be mailed to registrants. REGISTRATION FORM (please print and mail or fax) Name: Title: Dr. Prof. Ms. Mr. Address: Tel.: Fax: Email: Position (programmer, professor, director, etc.): Organizational affiliation (for your badge): How did you hear about this conference: The registration fee includes the scientific program, Wednesday evening reception, Thursday and Friday luncheons, and a copy of the proceedings journal issue. (Student and one-day rates do not include proceedings.) Amounts over $100 are tax-deductible as a charitable contribution. postmarked: by Sept. 1 after Sept. 1 Regular $350 $400 Academic, nonprofit, governmental $275 $325 Student $100 $125 One day (specify day) $135 $160 Amount enclosed: $ Payment may be made by VISA, MasterCard, check, or international money order valid in the U.S. Make checks payable to "Foresight Conferences"; checks and bank drafts must be in U.S. dollars drawn on a U.S. bank. Refunds of registration fees can only be made on receipt of a written request which must be postmarked no later than September 15, and are subject to a $50 administrative fee. Credit card registrations may be faxed. Card #: Exp. date: Signature (required for credit card registrations): Mail or fax registration to: Foresight Institute Box 61058, Palo Alto CA 94306 USA Tel. 415-324-2490 Fax 415-324-2497 Internet: foresight@cup.portal.com From cmsroot@scf.fundp.ac.be Mon Apr 10 10:06:44 1995 Received: from hermes.fundp.ac.be for cmsroot@scf.fundp.ac.be by www.ccl.net (8.6.10/930601.1506) id KAA22959; Mon, 10 Apr 1995 10:06:42 -0400 Received: by hermes.fundp.ac.be; id AA01711; Mon, 10 Apr 1995 16:13:50 +0200 Received: from couperin.scf.fundp.ac.be by hermes.fundp.ac.be; id AA01711; Mon, 10 Apr 1995 16:13:50 +0200 Received: from cta-mac5.scf.fundp.ac.be by couperin.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA33795; Mon, 10 Apr 1995 15:49:45 +0200 Date: Mon, 10 Apr 1995 15:49:45 +0200 Message-Id: <9504101349.AA33795@couperin.scf.fundp.ac.be> X-Sender: cmsroot@couperin.scf.fundp.ac.be Return-Receipt-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: cmsroot@scf.fundp.ac.be (Marc De Wil) Subject: Crystallographic Teaching Programs Need Dear Netters, We are looking for programs that will help stundents who are having an introduction lecture to crystallography. Especially we are seeking for programs to demonstrate symmetries in crystallographic structures. Every references to other teaching program tools will be welcomed (we've heard of a program called FOURDEM that demonstrates how does a DRX resolution process works). Many thanks in advance for your responds, Sincerely Yours, Marc De Wil Facultes Universitaires Notre Dame de la Paix Departement de Chimie rue de Bruxelles 61 B-5000 Namur BELGIUM Tel. 32-81-72 45 57 32-81-72 45 68 Fax. 32-81-75 45 30 From elcana@iqm.unicamp.br Mon Apr 10 13:41:56 1995 Received: from pilsen.iqm.unicamp.br for elcana@iqm.unicamp.br by www.ccl.net (8.6.10/930601.1506) id NAA27193; Mon, 10 Apr 1995 13:40:49 -0400 Received: (elcana@localhost) by pilsen.iqm.unicamp.br (8.6.10/8.3) id OAA01622; Mon, 10 Apr 1995 14:34:47 -0300 From: Anselmo Elcana de Oliveira Message-Id: <199504101734.OAA01622@pilsen.iqm.unicamp.br> Subject: C13 NMR chemical shifts To: chemistry@ccl.net Date: Mon, 10 Apr 1995 14:34:43 -0300 (EST) Hi netters Does anybody know where I can find a program to calculate the C13 NMR chemical shifts? Please send the answers to me, not to the list. Thanks, Elcana elcana@iqm.unicamp.br From chmigorn@leonis.nus.sg Mon Apr 10 23:28:42 1995 Received: from sable.nus.sg for chmigorn@leonis.nus.sg by www.ccl.net (8.6.10/930601.1506) id XAA07836; Mon, 10 Apr 1995 23:27:12 -0400 Received: from leonis.nus.sg (chmigorn@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.9/8.6.9) with ESMTP id LAA13823 for ; Tue, 11 Apr 1995 11:27:05 +0800 Received: (from chmigorn@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id LAA19072 for chemistry@ccl.net; Tue, 11 Apr 1995 11:23:48 +0800 Date: Tue, 11 Apr 1995 11:23:48 +0800 From: Novak Igor Message-Id: <199504110323.LAA19072@leonis.nus.sg> Apparently-To: chemistry@ccl.net Dear netters, can someone let me have the correct address of the site which has qc benchmarks? The address I have: http://www.emsl.pnl.gov appears to be wrong. Thanks! I.Novak, e-mail: chmigorn@nus.sg