From gaussian.com!moses@lorentzian.com Fri Mar 15 11:16:36 1996 Received: from relay5.UU.NET for gaussian.com!moses@lorentzian.com by www.ccl.net (8.7.1/950822.1) id LAA24046; Fri, 15 Mar 1996 11:11:42 -0500 (EST) Received: from uucp6.UU.NET by relay5.UU.NET with SMTP id QQahdw24763; Fri, 15 Mar 1996 11:11:38 -0500 (EST) Message-Id: Received: from m10.UUCP by uucp6.UU.NET with UUCP/RMAIL ; Fri, 15 Mar 1996 11:11:40 -0500 Received: by m10.lorentzian.com; Fri, 15 Mar 1996 11:09:12 -0500 Received: by mousse.gaussian.com; Fri, 15 Mar 1996 10:10:15 -0500 From: gaussian.com!moses@lorentzian.com (David Moses) Subject: Come see us at ACS To: CHEMISTRY@www.ccl.net Date: Fri, 15 Mar 1996 10:10:15 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Representatives from Gaussian, Inc. will be demonstrating Gaussian 94 in the IBM booth (#417) at the ACS Exposition in New Orleans, March 25-27. We will also sponsor a drawing, in which you could win a FREE copy of G94W. Be sure to stop by and say hello, and register for the drawing. *------------------------*------------------------*-----------------------* | David J. Moses, Ph.D. | Carnegie Office Park | info@gaussian.com | | Vice President, C.O.O. | Building Six | 412-279-6700 (Voice) | | Gaussian, Inc. | Pittsburgh, PA 15106 | 412-279-2118 (FAX) | *------------------------*------------------------*-----------------------* From owner-chemistry@ccl.net Fri Mar 15 11:59:41 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id KAA23534; Fri, 15 Mar 1996 10:20:00 -0500 (EST) Received: from gateway.rohmhaas.com for THPierce@rohmhaas.com by bedrock.ccl.net (8.7.1/950822.1) id KAA11844; Fri, 15 Mar 1996 10:19:58 -0500 (EST) Received: from brthp.br.rohmhaas.com by gateway.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA11500; Fri, 15 Mar 1996 10:20:09 -0500 Message-Id: <2.2.32.19960315151013.0090ed68@monte.br.rohmhaas.com> X-Sender: rs0thp@monte.br.rohmhaas.com X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 15 Mar 1996 10:10:13 -0500 To: chemistry@ccl.net, CHMINF-L@IUBVM.UCS.INDIANA.EDU From: Thomas Pierce Subject: Intranet Symposium At ACS in Orlando Cc: smb@smb.chem.niu.edu, h.rzepa@ic.ac.uk (Rzepa,Henry) ACS Computers and Chemistry Division Call for Papers: At Orlando, Florida during ACS 212th National Meeting August 25-29, 1996 a Symposium on: IntraNets: Chemical Applications and Uses of Web technologies During the Orlando ACS meeting the Computers and Chemistry division is sponsoring a session on Intranets. This session will cover the use of World-Wide Web technologies to solve problems in chemical research and chemical information sharing within an organization. We are planning a concurrrent electronic session as well, including updating our award-giving survey "Best of the Web". Please vote for or submit your "Best Web Chemical Sites" at http://www.ch.ic.ac.uk/infobahn/vote.html and at the bottom of: http://hackberry.chem.niu.edu/Infobahn/Paper38#vote . Talks on these topics are solicited. Please send a title and short description to the session organizers by April 15, 1996, ie Today! Session Organizers: : h.rzepa@ic.ac.uk - Prof. Henry Rzepa smb@smb.chem.niu.edu Prof. Steven Bachrach THPierce@RohmHaas.Com - Dr. Tom Pierce Thank you for your time. ----- Sincerely, Tom Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From owner-chemistry@ccl.net Fri Mar 15 14:16:34 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id NAA26323; Fri, 15 Mar 1996 13:27:10 -0500 (EST) Received: from gateway.rohmhaas.com for THPierce@rohmhaas.com by bedrock.ccl.net (8.7.1/950822.1) id NAA17282; Fri, 15 Mar 1996 13:27:09 -0500 (EST) Received: from brthp.br.rohmhaas.com by gateway.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA24232; Fri, 15 Mar 1996 13:27:20 -0500 Message-Id: <2.2.32.19960315181723.017e1954@monte.br.rohmhaas.com> X-Sender: rs0thp@monte.br.rohmhaas.com X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 15 Mar 1996 13:17:23 -0500 To: jpcannady@dcrn.e-mail.com, chemistry@ccl.net From: Thomas Pierce Subject: Re: CCL:Intranet Symposium At ACS in Orlando At 12:25 PM 3/15/96 EST, you wrote: >Submission deadline is April 15, 1996 or March 15, 1996 (which is today)? Hmm Good Point. April 15th. The submit today request was added days ago. It was meant to encourage people to act QUICKLY. I forgot that today is the Ides of March. Sorry. . > >ACS Computers and Chemistry Division Call for Papers: > >At Orlando, Florida during ACS 212th National Meeting >August 25-29, 1996 a Symposium on: > >IntraNets: Chemical Applications and Uses of Web technologies >Talks on these topics are solicited. Please send a title and short >description to the session organizers by April 15, 1996, ie Today! >Session Organizers: : >h.rzepa@ic.ac.uk - Prof. Henry Rzepa >smb@smb.chem.niu.edu Prof. Steven Bachrach >THPierce@RohmHaas.Com - Dr. Tom Pierce > ----- Sincerely, Tom Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From hinsenk@ERE.UMontreal.CA Fri Mar 15 18:16:36 1996 Received: from harfang.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.7.1/950822.1) id SAA29965; Fri, 15 Mar 1996 18:00:57 -0500 (EST) Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by harfang.CC.UMontreal.CA with ESMTP id RAA28647 (8.6.11/IDA-1.6 for ); Fri, 15 Mar 1996 17:59:56 -0500 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (951211.SGI.8.6.12.PATCH1042/5.17) id RAA06688; Fri, 15 Mar 1996 17:59:56 -0500 Received: by cyclone.ERE.UMontreal.CA (951211.SGI.8.6.12.PATCH1042/5.17) id RAA13452; Fri, 15 Mar 1996 17:59:55 -0500 Date: Fri, 15 Mar 1996 17:59:55 -0500 Message-Id: <199603152259.RAA13452@cyclone.ERE.UMontreal.CA> To: CHEMISTRY@www.ccl.net Subject: File format question From: hinsenk@ERE.UMontreal.CA (Konrad HINSEN) I am trying to prepare a somewhat special picture with XMol. To do so I must be able to feed connectivity information into the program. But the only two file formats understood by XMol for which I have documentation are PDB and XYZ. XYZ does not allow connectivity data, and the PDB connectivity records seem to be ignored by XMol. Therefore I am looking for a file format that satisfies the following requirements: 1) It is understood by XMol, including connectivity information. 2) Its description is publicly available. Any help would be greatly appreciated. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. Centre-Ville | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From jsalb@ix.netcom.com Fri Mar 15 20:16:36 1996 Received: from ix3.ix.netcom.com for jsalb@ix.netcom.com by www.ccl.net (8.7.1/950822.1) id TAA00612; Fri, 15 Mar 1996 19:44:05 -0500 (EST) Received: from lax-ca25-28.ix.netcom.com by ix3.ix.netcom.com (8.6.13/SMI-4.1/Netcom) id QAA29338; Fri, 15 Mar 1996 16:43:37 -0800 From: jsalb@ix.netcom.com (Jesse Salb) To: chemistry@www.ccl.net Subject: Pronunciation of "Conformer" Date: Sat, 16 Mar 1996 00:43:36 GMT Message-Id: <314a0e15.34336363@smtp.ix.netcom.com> X-Mailer: Forte Agent .99d/16.182 I apologize for wasting valuable bandwidth, but is the preferred pronunciation of "conformer" either "con' form er" or "con form' er"? Thanks. From p.grootenhuis@organon.akzonobel.nl Tue Mar 12 03:30 EST 1996 Received: from gatekeeper.oss.akzonobel.nl for p.grootenhuis@organon.akzonobel.nl by www.ccl.net (8.7.1/950822.1) id DAA22328; Tue, 12 Mar 1996 03:30:03 -0500 (EST) Received: (from mail@localhost) by gatekeeper.oss.akzonobel.nl (8.6.12/8.6.12) id JAA03370 for ; Tue, 12 Mar 1996 09:33:15 +0100 Received: from apou01.akzonobel.nl(145.49.90.59) by gatekeeper.oss.akzonobel.nl via smap (V1.3) id sma032068; Tue Mar 12 09:32:56 1996 Received: by apou01.akzonobel.nl (8.7.1/AKZONOBEL-WvdL/951013) id JAA05463; Tue, 12 Mar 1996 09:28:07 GMT Received: (from groot@localhost) by organon.akzonobel.nl (950511.SGI.8.6.12.PATCH526/8.6.12) id JAA08196 for chemistry@www.ccl.net; Tue, 12 Mar 1996 09:29:47 GMT From: Peter Grootenhuis Message-Id: <199603120929.JAA08196@organon.akzonobel.nl> Subject: MD of non-globular proteins - answers To: chemistry@www.ccl.net Date: Tue, 12 Mar 1996 09:29:44 +0000 (WET) Name: P.Grootenhuis Organisation: NV Organon Phone: (+31)0412-661920 X-Mailer: ELM [version 2.4 PL24 ME8b] MIME-Version: 1.0 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Content-Length: 5036 Status: RO CCL-ers, My original questions concerned MD of non-globular proteins where I observed both in gas-phase and aqueous simulations a rather strong tendency of the system to adopt conformations that result in more globular shapes. Questions: (1) Is anybody aware of (published) MD simulations of non-globular proteins ? (2) Does anybody has (preferably computationally inexpensive) suggestions on how to handle such a system ? Thanks for your suggestions! Here is a summary: ------------------------------------------------------------------------------- From: bear@ellington.pharm.arizona.edu (Soaring Bear) Sounds like you ought to use more gentle methods, like lower temp, ramp gradient, shorter times, higher dielectric. ------------------------------------------------------------------------------- From: Willy Wriggers The problems you mentioned have also been observed by us. We carry out MD simulations of calmodulin, a dumbbell shaped protein of only 148 aa residues, in solution (see "calmodulin" on my homepage at http://www.ks.uiuc.edu/~wriggers/). Earlier simulations by our collaborators at CUNY (see Pascal-Ahuir, Mehler, Weinstein: Molecular Engineering 1, 231-247, 1991 for review) had a limited solvent model (only explicit surface waters) and it could not be ruled out that observed structural changes were caused by the protein "sticking it's tongue out" of the water molecules, which tend to diffuse to the center of the protein. The way we solve the problem now is by placing the protein in a 44 A radius sphere of water, which brings the total system size to 33,000 atoms. Since the explicit solvent model and salt ions slow down the movement of calmodulin's domains, we need to simulate for 3 ns. I know such a calculation may not be feasible in every case. If you have limited resources, it's better to simulate only parts of the protein which are of interest, i.e. use stochastic boundary conditions (Brooks, Karplus, Pettitt: Proteins. (1988) Wiley Interscience Pub.). I would not recommend using a distance-dependent dielectric constant to model the solvent because it gives you the wrong electrostatics. Depending on your problem, you may also want to look at other newer "in vacuo" simulation techniques which use constraints (Collins, Burt, Erickson: Flap opening in HIV-1 protease... (1995) Nature Struct. Biol. 2:334-338). ------------------------------------------------------------------------------- From: alper@netcom.com (Howard Alper) In your simulations, how do you treat the nonbonded interactions. In particular, do you use switching functions? The reason I ask is that while these functions do smooth away discontinuities in the energy, they can create artificial maxima and minima in the interatomic, interresidue, or intermolecular forces that could trap the particles at particular separations from each other. This can be seen by looking at the way the switching function varies in the region where it goes from 1 to 0, and considering what the derivative of the function would look like. I have seen this for simulations of neat water (K. Lau. H. E. Alper, T. Thacher, and T. R. Stouch, J. Phys. Chem. 98, 8785 (1994)), as well as in simulations of lipid bilayer systems. Switching functions can decrease the degree of motion a system undergoes, compared to other cutoff methods... ------------------------------------------------------------------------------- From: Vincent Collura I am not surprised about " a tendency" to fold into a globular (more compact) shape in the gas-phase, the reason is certainly the electrostatics term of the nonbonded energy. The best is to increase the dielectric constant (distance dependent or not in your case?) close to the value of water. In your case, it will be a good approximation because if it is not globular or compact it can be deduced that it has certainly a substantial part of the surface in contact with the solvent unless it is a membrane protein. I am slightly more surprised that you observed this effect with the explicit description of the solvent. Normally it should be more "rigid". If it is not a compact protein ( higher % of hydrophilic residues? Is there a well defined hydrophobic core in your protein ?) it is normal that it undergoes larger average fluctuation at room temperature in the solvent, but it should'nt lead to a more compact protein. Are you using Periodic Box conditions or only a water shell around the protein ? Have a look in the way the electrostatics terms are parameterized in your force field.... ______________________________________________________________________________ Dr. Peter D.J. Grootenhuis | N.V. Organon / CMC Dept. RK2337 | Phone : +31-412-661920 P.O. Box 20 / 5340 BH Oss | Fax : +31-412-662539 The Netherlands | E-mail : p.grootenhuis@organon.akzonobel.nl _________________________________|____________________________________________ From gl@coil.mdy.univie.ac.at Tue Mar 12 12:54 EST 1996 Received: from coil.mdy.univie.ac.at for gl@coil.mdy.univie.ac.at by www.ccl.net (8.7.1/950822.1) id MAA29817; Tue, 12 Mar 1996 12:54:18 -0500 (EST) Received: by coil.mdy.univie.ac.at (940816.SGI.8.6.9/930416.SGI.AUTO) for chemistry@www.ccl.net id SAA21268; Tue, 12 Mar 1996 18:52:14 +0100 From: "Gerald Loeffler" Message-Id: <9603121852.ZM21266@coil.mdy.univie.ac.at> Date: Tue, 12 Mar 1996 18:52:13 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: OFF Files and MD Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Length: 1549 Status: RO Hi! In the manual for LEAP, a program used to setup systems for MD calculations that came with our AMBER-distribution from Oxford Molecular, I read about OFF (Object File Format). It says there: OFF is a general file format developed for LEAP... It is intention that future versions of AMBER and SPASMS will read this OFF file, rather than topology and coordinate files, for input data to molecular mechanics calculations. So OFF should contain all the information about a chemical system that is needed to start a MD simulation of that system: connectivities (topology), force-field parameters, positions and velocities of the atoms - but not the characteristics of the MD-simulation itself (as I understand it!). Before I start worrying about OFF at all, I would really like to know: 1) When will there actually be a MD-program that understands OFF? 2) Will OFF only be supported by AMBER (and SPASMS) or is there a chance that other MD-programs (CHARMM, discover) will read OFF. 3) Is there a (definitive) specification of OFF somewhere. 4) Is there any other movement towards a universal file-format for the specification of chemical systems for MD-simulations? Thanks a lot for your attention! -gerald -- Gerald Loeffler PhD student in Theoretical Biochemistry EMail: Gerald.Loeffler@mdy.univie.ac.at Phone: +43 1 40480 612 Fax: +43 1 4028525 SMail: University of Vienna Institute for Theoretical Chemistry Theoretical Biochemistry Group Waehringerstrasse 17/Parterre A-1090 Wien, Austria From owner-chemistry@ccl.net Fri Mar 8 06:53 EST 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id GAA08565; Fri, 8 Mar 1996 06:53:12 -0500 (EST) Received: from prades.cesca.es for zsyamp01@bastiments.cesca.es by bedrock.ccl.net (8.7.1/950822.1) id GAA05245; Fri, 8 Mar 1996 06:52:37 -0500 (EST) Received: from bastiments.cesca.es by prades.cesca.es with SMTP (1.38.193.4/16.2) id AA01985; Fri, 8 Mar 1996 12:50:03 +0100 Received: by bastiments.cesca.es (931110.SGI/930416.SGI) for @prades.cesca.es:chemistry@ccl.net id AA07366; Fri, 8 Mar 96 12:56:07 +0100 From: "Alicia Martinez Puebla" Message-Id: <9603081256.ZM7364@bastiments.cesca.es> Date: Fri, 8 Mar 1996 12:56:07 +0100 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Gaussian Workshop at Barcelona on 30-31 May Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Length: 4339 Status: RO With the sponsoring of Cray Research, Inc. Spain, Centre de Computacio i Comunicacions de Catalunya (C4) and Universitat de Barcelona announce INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: May 30 - 31 Location: Centre de Supercomputacio de Catalunya (CESCA) Cray Research Spain is pleased to sponsor "Introduction to Gaussian: Theory and Practice." The workshop will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of questions. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers, students, and scientists in industry. The workshop will have emphasis on performance and utilization of Cray Research, Inc. supercomputers. In addition, practical strategies for doing CASSCF calculations will be presented. Prof. Robb will discuss new CASSCF features along with some practical examples for planning and executing a CASSCF study. The language of the workshop is English. Instructors: Prof. Michael Robb King's College London Dr. Carlos Sosa Cray Research, Inc. Prof. Juan J. Novoa Universitat de Barcelona Mrs. Alicia Martinez CESCA Dr. Jose L. Andres Universitat de Girona Tentative Agenda Topics: Introduction to Electronic Structure Theory Building Gaussian Input Decks Simple Model Chemistries SCF Methods (RHF/UHF/ROHF, GVB, MCSCF) Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Thermochemistry via Model Chemistries Interpretation of Results and Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities Gaussian Performance on Cray Research Supercomputers & Estimating Resource Requirements The workshop will run from 9:00 AM to 1:00 PM and from 3:00 PM to 7:00 PM. Tentatively, lectures will run from 9:00 AM to 11:00 AM and 3:00 PM to 5:00 PM and Labs from 11:10 PM to 1:00 PM and from 5:10 to 7:00 PM. There will be 10 minutes recess between lectures. Additional hands-on sessions will be available. Workshop participants will be provided with access to the Cray to complete exercises, experiment and/or conduct short research topics. Each workshop participant will also be provided a copy of the Gaussian 94 User's Reference and a copy of Exploring Chemistry with Electronic Structure Methods. APPLICATION PROCEDURE All applicants must submit the attached application form and a cover letter which briefly (one or two paragraphs) describes your current research and how participating in this workshop will enhance it. The cover letter should also include one or two sentences indicating your level of experience with computers. Seats are limited (max. 20) and the potential applicants are encouraged to send the application material ASAP. Costs: Workshop registration: Academic - 17000 ptas Commercial/Private - 25000 ptas Students may apply for the 3 scholarships that will be awarded Hotel accomodations: A list of hotel accomodations in the vicinity of the CESCA facility will be made available to all registrants. Room reservations will be the responsibility of each participant. Meals: Meals will be the responsibility of each participant. PLEASE RETURN YOUR APPLICATION MATERIALS TO: cursg94@cesca.es (From where additional information can also be obtained) DEADLINES: Receipt of Registration Materials: May 1, 1996 ----------------------------------------------------------------------- APPLICATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Please indicate your Research Standing (check one): Faculty _______ Postdoctorate _______ Graduate Student ______ Undergraduate Student _______ University Research Staff _______ University Non-Research Staff ______ Government _______ Industrial ______ Other ______ Remember to include the cover letter with the additional information. From moller@hyper.hyper.com Mon Mar 11 11:52 EST 1996 Received: from www.hyper.com for moller@hyper.hyper.com by www.ccl.net (8.7.1/950822.1) id LAA11156; Mon, 11 Mar 1996 11:52:47 -0500 (EST) 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 MAA07638; Mon, 11 Mar 1996 12:07:44 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:hiroshi@U.Arizona.EDU id AA14147; Mon, 11 Mar 96 12:07:47 -0500 Date: Mon, 11 Mar 96 12:07:47 -0500 From: moller@hyper.hyper.com (Michael Moller) Message-Id: <9603111707.AA14147@hyper.hyper.com> To: Hiroshi Ogura Subject: Re: CCL:Making a crystal packing model in a computer Cc: CHEMISTRY@www.ccl.net Content-Type: text Content-Length: 578 Status: RO Dear Hiroshi, The commercial product ChemPlus, from Hypercube, Inc. has a crystal builder module which allows you to create a crystal in HyperChem by defining the unit cell. For more information, send e-mail to info@hyper.com or look at our home page: http://www.hyper.com Regards, Michael ------------ Michael Moller, PhD Email to: moller@hyper.com Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 http://www.hyper.com Info: info@hyper.com Support: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com From separk@pollux.usc.edu Fri Mar 8 00:34 EST 1996 Received: from pollux.usc.edu for separk@pollux.usc.edu by www.ccl.net (8.7.1/950822.1) id AAA06398; Fri, 8 Mar 1996 00:34:38 -0500 (EST) Received: (from separk@localhost) by pollux.usc.edu (8.7.2/8.7.2/usc) id VAA09477 for CHEMISTRY@www.ccl.net; Thu, 7 Mar 1996 21:34:30 -0800 (PST) Date: Thu, 7 Mar 96 21:34:29 PST From: "S. Park" To: CHEMISTRY@www.ccl.net Subject: free molecular mechanics code? Message-ID: Content-Type: text Content-Length: 454 Status: RO Hello, I would like to learn molecular mechanics by trying publicly available codes with some data. Could anyone kindly tell me where I could find simple (free) codes that I can start with? Specifically, I would like to have some experience on force field calculation and I wonder if there are ftp sites (web sites) where I could find parameters for the calculation. Thank you very much for your time! Regards, Seongbin Park (separk@pollux.usc.edu) From polowin@hyper.com Tue Mar 12 10:02 EST 1996 Received: from www.hyper.com for polowin@hyper.com by www.ccl.net (8.7.1/950822.1) id KAA27797; Tue, 12 Mar 1996 10:02:13 -0500 (EST) Received: from joel (joel.hyper.com [204.50.97.14]) by www.hyper.com (8.6.12/8.6.12) with SMTP id KAA00401; Tue, 12 Mar 1996 10:17:01 -0500 Message-Id: <199603121517.KAA00401@www.hyper.com> Date: Tue, 12 Mar 96 09:57:59 -0500 From: Joel Polowin Organization: Hypercube, Inc. X-Mailer: Mozilla 1.1N (Windows; I; 16bit) MIME-Version: 1.0 To: chemistry@www.ccl.net, quant@cc.acad.md Subject: Re: ccl: C60 multiple moments Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Content-Length: 1184 Status: RO > From: quant@cc.acad.md > Date: Tue, 27 Feb 96 14:41:55 -0200 > I tried to calculate the electronic structure of this > molecule with my own CNDO program using the example from the > HyperChem. These calculations give the non zero dipole moment > for C60. Another hand on a symmetry considerations the first > non zero moment of the molecule must be of 6th order. So my > questions are: > 1. Why the dipole moment obtained with both in my CNDO > version and HyperChem CNDO for C60 is non zero? > 2. Does anybody knows any calculations of electrical moments > for C60? When I optimize C60 with CNDO with HyperChem and calculate its dipole moment, I get the expected 0 dipole. I do not know why your result differs, but it seems to me that the most likely cause is that your structure is not optimized and not symmetrical. 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 shenkin@still3.chem.columbia.edu Fri Mar 15 21:16:38 1996 Received: from mailhub.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.7.1/950822.1) id VAA01423; Fri, 15 Mar 1996 21:12:05 -0500 (EST) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailhub.cc.columbia.edu (8.7.3/8.7.3) with SMTP id VAA18441; Fri, 15 Mar 1996 21:11:53 -0500 (EST) Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for @mailhub.cc.columbia.edu:jsalb@ix.netcom.com id AA09497; Fri, 15 Mar 96 21:11:53 -0500 Date: Fri, 15 Mar 96 21:11:53 -0500 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9603160211.AA09497@still3.chem.columbia.edu> To: chemistry@www.ccl.net, jsalb@ix.netcom.com (Jesse Salb) Subject: Re: CCL:Pronunciation of "Conformer" > From chemistry-request@www.ccl.net Fri Mar 15 21:06:09 1996 > I apologize for wasting valuable bandwidth, but is the preferred > pronunciation of "conformer" either "con' form er" > or "con form' er"? If you say "con' form er" you'll be a "con form' er" to common usage. -P. **************** In Memorium, Minnie Pearl, 1913-1996, RIP ***************** *** Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ., *** *** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** *** MacroModel home page: www.cc.columbia.edu/cu/chemistry/mmod/mmod.html*** From polowin@hyper.hyper.com Wed Mar 13 15:00 EST 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.1/950822.1) id PAA21051; Wed, 13 Mar 1996 15:00:07 -0500 (EST) 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 PAA06149; Wed, 13 Mar 1996 15:15:36 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:CHEMISTRY@www.ccl.net id AA26268; Wed, 13 Mar 96 15:15:32 -0500 Date: Wed, 13 Mar 96 15:15:32 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9603132015.AA26268@hyper.hyper.com> To: Hiroshi Ogura , CompChem List Subject: Re: CCL:Making a crystal packing model in a computer Content-Type: text Content-Length: 1192 Status: RO > Date: Sun, 10 Mar 1996 18:33:08 -0700 (MST) > From: Hiroshi Ogura > > (1) Calculating and inputting all the atomic coordinates is a tedious > task. I would much rather input the coordinates of a _unit cell_ and > lattice dimension into a program or a macro, and have it generate all the > coordinates. Is there such a program? Does a commercial software such > as Spartan or Macromodel have a macro that I could use? The Crystal Builder module of the ChemPlus enhancements package for HyperChem can HyperChem can replicate a unit cell to give a 3D lattice. This operation, at least, is quite simple computationally; if you have the cell parameters of dimensions and angles, then you'd just need a little program that can calculate the required translation for each unit cell and replicate the atoms in it. 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/