From 70724.377@CompuServe.COM Tue Feb 22 00:02:24 1994 Received: from arl-img-2.compuserve.com for 70724.377@CompuServe.COM by www.ccl.net (8.6.4/930601.1506) id XAA24657; Mon, 21 Feb 1994 23:32:55 -0500 Received: from localhost by arl-img-2.compuserve.com (8.6.4/5.930129sam) id XAA09618; Mon, 21 Feb 1994 23:32:18 -0500 Date: 21 Feb 94 23:26:49 EST From: John Anthony Bailo <70724.377@CompuServe.COM> To: BlindCopyReceiver:;@compuserve.com Subject: Beautiful Seattle Wallpaper Message-ID: <940222042648_70724.377_CHG63-6@CompuServe.COM> Dear Windows User, Now you can decorate your Windows desktop with BEAUTIFUL SEATTLE WALLPAPER FOR WINDOWS -- a set of four watercolor images of the Puget Sound region created by local artist Sarah Clemenston. * * * BEAUTIFULLY BUCOLIC * * * As you switch from application to application, these beautiful scenes can transport you to a bustling market or a bucolic pasture. Set up one of these 256-color bitmap images on your windows background, sit back, relax and enjoy scenes that include Mount Rainier, the Pike Place Market, and the Space Needle. * * * FROM A FAMED JOURNALIST, PRAISE! * * * Paul Andrews, writing in the "Seattle Times", described BEAUTIFUL SEATTLE WALLPAPER FOR WINDOWS as a way to "impress your friends and add a touch of artistry to your Windows computer." These alternatives to the arcades and arches of the basic Windows program will provide a personal touch to your PC. * * * HOW MUCH, YOU ASK? * * * BEAUTIFUL SEATTLE WALLPAPER FOR WINDOWS is available to you for just $12.95 (Washington residents add 8.1% sales tax). To order call 1-800-967-8123 today. Yes, operators are really standing by. N.B. This product requires a PC running Windows and capable of displaying 256 colors. That number again is 1-800-967-8123. * * * THE PUBLISHER IS * * * John Anthony Bailo 4045 1st Avenue NE Seattle, WA 98105 206-781-6701. John Anthony Bailo is a member of the Bellevue Chamber of Commerce and the Washington Software Association. * * * AND -- A BONUS * * * If you are a registered user of BEAUTIFUL SEATTLE WALLPAPER, earn a free additional image by sending five email names of those who would be interested in receiving information regarding BEAUTIFUL SEATTLE WALLPAPER FOR WINDOWS. From jeanne@TC.Cornell.EDU Tue Feb 22 10:02:31 1994 Received: from theory.TC.Cornell.EDU for jeanne@TC.Cornell.EDU by www.ccl.net (8.6.4/930601.1506) id JAA28023; Tue, 22 Feb 1994 09:24:05 -0500 Received: by theory.TC.Cornell.EDU id AA00497 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Tue, 22 Feb 1994 09:23:41 -0500 Date: Tue, 22 Feb 1994 09:23:41 -0500 From: "Jeanne C. Miller" Message-Id: <199402221423.AA00497@theory.TC.Cornell.EDU> To: amber@cgl.ucsf.edu, charmm-bbs-sysop@emperor.harvard.edu, chemistry@ccl.net, dibug@comp.bioz.unibas.ch, gromos@igc.chem.ethz.ch, hyperchem@autodesk.com, mmodinfo@uoft02.utoledo.edu, spasms-users@cgl.ucsf.edu, sybylreq@quant.chem.rpi.edu, xchen@lps.cornell.edu Subject: Cornell Theory Center DX Workshop Announcement Cc: sam@TC.Cornell.EDU ****************** CORNELL THEORY CENTER **************** Scientific Visualization using IBM Data Explorer ************************ WORKSHOP *********************** The Cornell Theory Center will hold a workshop April 19-20, 1994 to train researchers and programmers in the use of IBM's Visualization Data Explorer software (DX). The goal of the workshop is to enable participants to design scientific visualization, animated or still, with emphasis on large 3D scalar and vector fields. DX allows point-and-click program design and animation, providing an easily learned, flexible 3D graphics environment. A second event, the Molecular Graphics and Animation Workshop, will take place immediately following this workshop, April 21-22, 1994. See the announcement for details. Applicants are invited to attend either workshop or both. DX is an X-client which runs on the IBM RISC System/6000, IBM Scalable POWER Parallel System SP1, Silicon Graphics IRIS Indigo and IRIS Crimson, Hewlett-Packard 700 series, SUN SPARCstation, and IBM POWER Visualization Server. Program design, exploration of data sets and still image production can all be done on the workstations. The workshop will focus on the new release of DX, version 2.0. This two day workshop will offer instruction and lab time on the Theory Center's IBM RISC System/6000 serial cluster. Topics covered by the workshop will include: Overview of Visualization Creating a program Introduction to DX Importing data Creating macros Building a Visual Program Advanced modules Participants must have prior experience with the UNIX operating system. The workshop will be held in the training facility on the fourth floor of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. Accommodations Blocks of rooms will be held at the hotels listed below until dates specified. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Sheraton Inn One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Rates start at $64 per night Release date: 3/28/94 Statler Hotel Cornell University Campus 607/257-2500 FAX: 607/257-6432 Rates start at $72 per night Release date: 3/21/94 Other nearby hotels (Note- room blocks NOT reserved): Collegetown Motor Lodge 312 College Avenue, Ithaca 607/273-3542, 800/745-3542 FAX: 607/272-3542 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 To Apply: Due to restricted space, registration for this workshop is limited. Preference will be given to those researchers who have already received an allocation at the Theory Center. The completed application form, along with payment, must be received by March 21, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Payment scale, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $250 Other corporate participants: $500 Applicants will be notified by March 25 1994. REGISTRATION FORM Scientific Visualiziation using IBM Data Explorer Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes; my userid is:__ __ (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes Social Security Number: __ (required to set up new supercomputer accounts) List special needs: __ (e.g., mobility impaired) Account number to charge: __ (Cornell applicants only) Academic discipline __ (e.g., mathematical sciences, biological sciences, geosciences, chemical engineering) Please describe your graphics needs, objective for this workshop, and specific research projects you will be using Data Explorer for, if any. Status (check all that apply): Academic __ Undergraduate Student __ Graduate Student __ Post-doctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): __ Corporate/Commercial Research staff __ Other (explain) __ Name of Firm: __ Indicate which of the following best describes you (optional): African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) __ This application form and payment must be received by March 21, 1994. Send to: Jeanne Miller Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu All trade names referenced are trademarks or registered trademarks of their respective companies. From jeanne@TC.Cornell.EDU Tue Feb 22 10:29:53 1994 Received: from theory.TC.Cornell.EDU for jeanne@TC.Cornell.EDU by www.ccl.net (8.6.4/930601.1506) id JAA28054; Tue, 22 Feb 1994 09:29:52 -0500 Received: by theory.TC.Cornell.EDU id AA00749 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Tue, 22 Feb 1994 09:29:38 -0500 Date: Tue, 22 Feb 1994 09:29:38 -0500 From: "Jeanne C. Miller" Message-Id: <199402221429.AA00749@theory.TC.Cornell.EDU> To: amber@cgl.ucsf.edu, charmm-bbs-sysop@emperor.harvard.edu, chemistry@ccl.net, dibug@comp.bioz.unibas.ch, gromos@igc.chem.ethz.ch, hyperchem@autodesk.com, mmodinfo@uoft02.utoledo.edu, spasms-users@cgl.ucsf.edu, sybylreq@quant.chem.rpi.edu, xchen@lps.cornell.edu Subject: Cornell Theory Center Molecular Dynamics and Animation Workshop Cc: sam@TC.Cornell.EDU ***************** CORNELL THEORY CENTER ***************** Molecular Graphics and Animation Workshop ************************ WORKSHOP *********************** The Cornell Theory Center will hold a workshop April 21-22, 1994 to cover the basic principles of Molecular Graphics using the IBM Visualization Data Explorer (DX) software in combination with a publicly-available chemistry module suite (CM) written at the Theory Center. Although some previous DX experience is desirable, a SHORT introduction to DX will be included with the workshop. A second event, Scientific Visualization using IBM Data Explorer, will take place immediately preceeding this workshop, April 19-20, 1994. See the announcement for details. Applicants are invited to attend either workshop or both. The workshop will cover the theory and use of the basic molecular graphics constructs such as space-filling and stick models, ribbon representations and molecular surfaces. Visualization of electrostatic fields, quantum mechanics and dynamics may also be covered. Little or no previous chemistry or computer graphics training is assumed. Good video animation practices will be discussed. Participants will have access to RS6000 workstations running the latest version of DX (2.0) and have the opportunity to create an animated video if time permits. The use of DX in conjunction with virtual reality hardware (a Tekrontix stereo display and Flock of Birds motion trackers) will also be discussed. Additional advanced topics of Module writing and parallelism may be included if there is sufficient interest. Participants are encouraged to bring their own data sets. Consulting staff will be available to assist researchers in their visualization projects. Participants must have prior experience with the UNIX operating system. The workshop will be held in the training facility on the fourth floor of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. Accommodations Blocks of rooms will be held at the hotels listed below until dates specified. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Sheraton Inn One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Rates start at $64 per night Release date: 3/28/94 Statler Hotel Cornell University Campus 607/257-2500 FAX: 607/257-6432 Rates start at $72 per night Release date: 3/21/94 Other nearby hotels (Note- room blocks NOT reserved): Collegetown Motor Lodge 312 College Avenue, Ithaca 607/273-3542, 800/745-3542 FAX: 607/272-3542 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 To Apply Due to restricted space, registration for this workshop is limited. Preference will be given to those researchers who have already received an allocation at the Theory Center. The completed application form, along with payment, must be received by March 21, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Payment scale, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $250 Other corporate participants: $500 Applicants will be notified by March 25, 1994. REGISTRATION FORM Molecular Graphics and Animation Workshop Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes; my userid is:__ __ (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes Social Security Number: __ (required to set up new supercomputer accounts) List special needs: __ (e.g., mobility impaired) Account number to charge: __ (Cornell applicants only) Academic discipline __ (e.g., mathematical sciences, biological sciences, geosciences, chemical engineering) Please describe your graphics needs, objective for this workshop, and specific research projects you will be using Data Explorer for, if any. Status (check all that apply): Academic __ Undergraduate Student __ Graduate Student __ Post-doctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): __ Corporate/Commercial Research staff __ Other (explain) __ Name of Firm: __ Indicate which of the following best describes you (optional): African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) __ This application form and payment must be received by March 21, 1994. Send to: Jeanne Miller Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu All trade names referenced are trademarks or registered trademarks of their respective companies. From shs348f@ccl.net Tue Feb 22 12:02:33 1994 Received: from psimu.smsu.edu for shs348f@ccl.net by www.ccl.net (8.6.4/930601.1506) id LAA29523; Tue, 22 Feb 1994 11:37:51 -0500 Received: by psimu.smsu.edu (AIX 3.2/UCB 5.64/4.03) id AA13646; Tue, 22 Feb 1994 10:38:07 -0600 Date: Tue, 22 Feb 1994 10:37:24 -0600 (CST) From: shs348f Subject: unsubscribe To: Compchem Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Unsubscribe the computaional chemistry list. Thanks. *=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=* Shujun SU, Ph.D. shs348f@chm370.smsu.edu Assistant Professor Department of Chemistry Southwest Missouri State University (417)836-8460 Springfield, MO 65804 (417)836-6934 (FAX) *=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=* From shs348f@ccl.net Tue Feb 22 13:02:42 1994 Received: from psimu.smsu.edu for shs348f@ccl.net by www.ccl.net (8.6.4/930601.1506) id MAA29875; Tue, 22 Feb 1994 12:05:32 -0500 Received: by psimu.smsu.edu (AIX 3.2/UCB 5.64/4.03) id AA08688; Tue, 22 Feb 1994 11:05:07 -0600 Date: Tue, 22 Feb 1994 11:04:21 -0600 (CST) From: shs348f Subject: subsribe To: Compchem Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Subcribe the computational chemistry list. Thanks. *=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=* Shujun SU, Ph.D. shs348f@psimu.smsu.edu Assistant Professor Department of Chemistry Southwest Missouri State University (417)836-8460 Springfield, MO 65804 (417)836-6934 (FAX) *=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=* From d3f012@pellucidar.pnl.gov Tue Feb 22 13:04:34 1994 Received: from pnlg.pnl.gov for d3f012@pellucidar.pnl.gov by www.ccl.net (8.6.4/930601.1506) id MAA00155; Tue, 22 Feb 1994 12:07:56 -0500 From: Received: from pellucidar.pnl.gov (130.20.182.74) by pnlg.pnl.gov; Tue, 22 Feb 94 09:04 PST Received: by pellucidar.pnl.gov (920330.SGI/920502.SGI) for @pnlg.pnl.gov:chemistry@ccl.net id AA14611; Tue, 22 Feb 94 09:04:45 -0800 Date: Tue, 22 Feb 94 09:04:45 -0800 Subject: Commercials on the Internet To: chemistry@ccl.net Message-id: <9402221704.AA14611@pellucidar.pnl.gov> X-Envelope-to: chemistry@ccl.net If you read the recent posting by John Bailo on selling his MS Windows wallpaper and would like to express your distain for this activity, then you can call the Bellevue Washington chamber of commerce and register your complaint. The chamber of commerce's phone number is: 206-454-2464 I just called them and they were genuinly concerned that someone claiming to be a member of their organization was using the Internet to engage in commercial activity. I gave them John's home address and phone number (listed in his commercial) and they promised to look into it right away. Mark From jamejias@obelix.cica.es Tue Feb 22 15:02:36 1994 Received: from obelix.cica.es for jamejias@obelix.cica.es by www.ccl.net (8.6.4/930601.1506) id PAA02657; Tue, 22 Feb 1994 15:01:12 -0500 From: Date: Tue, 22 Feb 94 20:57:43 +0100 Received: by obelix.cica.es (5.64/X1.00) id AA20386; Tue, 22 Feb 94 20:57:43 +0100 Message-Id: <9402221957.AA20386@obelix.cica.es> To: CHEMISTRY@ccl.net Subject: ab initio Pair Potentials.MD or MC program? Hi netters! I am working on the obtention of pair potentials from ab initio embedded cluster calculations. I would like to test these pair potentials but actually I haven't any code to do Molecular Dynamics or Monte Carlo simulations of solids (bulk or/and surfaces). Does somebody know about some freely distributed program which allows to do such simulations? I am also opened to start some colaboration, if somebody is interestid on it: tell me and I shall give more information. thanks in advance (maybe I have made some mistake with the english because my english teacher isn't here today) Jose Antonio Mejias Romero (PhD student) Departamento de Quimica Fisica Facultad de Quimica. 41012 Sevilla Spain email jamejias@obelix.cica.es voice 54557177 fax 54557176 From schw0531@compszrz.zrz.tu-berlin.de Tue Feb 22 17:02:39 1994 Received: from mailgzrz.TU-Berlin.DE for schw0531@compszrz.zrz.tu-berlin.de by www.ccl.net (8.6.4/930601.1506) id QAA03933; Tue, 22 Feb 1994 16:08:16 -0500 Received: from compszrz.zrz.TU-Berlin.DE by mailgzrz.TU-Berlin.DE (5.65c/ZRZ-MX) for id AA07631; Tue, 22 Feb 1994 20:03:35 +0100 Date: Tue, 22 Feb 94 20:03:34 +0100 From: Helmut Schwarz Message-Id: <9402221903.AA12301@compszrz.zrz.tu-berlin.de> To: CHEMISTRY@ccl.net Subject: Cu/Ag/Au Recently i got involved in some combined experimental and theoretical work on small liganded Cu/Ag/Au cations. I am using standard ab initio techniques with different pseudopotential parametrizations. In order to avoid errors and/or incompletenes in the reference list I would appreciate to point me to publications in this field. I tryed some literature data bases, however, the results are poor. I will transmit the results to the list. Jan Hrusak Tu-Berlin, IOC , Germany From jkshin@radon.sait.samsung.co.kr Tue Feb 22 21:02:38 1994 Received: from han.hana.nm.kr for jkshin@radon.sait.samsung.co.kr by www.ccl.net (8.6.4/930601.1506) id UAA06259; Tue, 22 Feb 1994 20:47:25 -0500 Received: from (saitgw.sait.samsung.co.kr) by han.hana.nm.kr (4.1/KUM-0.1) id AA29738; Wed, 23 Feb 94 10:49:12 KST Received: from radon.sait.samsung.co.kr by (4.1/SMI-4.1) id AA12297; Wed, 23 Feb 94 10:49:08 KST Received: by radon.sait.samsung.co.kr (920330.SGI/920502.SGI.AUTO) for @saitgw.sait.samsung.co.kr:chemistry@ccl.net id AA05120; Wed, 23 Feb 94 10:49:27 +0900 Date: Wed, 23 Feb 94 10:49:27 +0900 From: jkshin@radon.sait.samsung.co.kr (Jaikwang Shin) Message-Id: <9402230149.AA05120@radon.sait.samsung.co.kr> To: chemistry@ccl.net Subject: Spontaneous Polarization Dear Netters: Does anyone out there know about the spontaneous polarization? I looked up many literatures to find but failed. Any sorts of replies will be greatly appreciated. Thanks in advance Jai K. Shin(jkshin@radon.sait.samsung.co.kr)