From chemistry-request@ccl.net Fri May 8 05:28:23 1992 Date: Thu, 7 May 92 23:47:23 PDT From: burger@violet.berkeley.EDU Subject: Re: Experience with Microway's i-860-based card To: PDLMV@cellbio.stanford.EDU, chemistry@ccl.net Status: R Yes I have heard of these product but have unfortunately never had a chance to use it. Microway has ads for this product in Byte. I've seen benchmarks for the Intel 860 chip which is a basically a vector processor and includes the most important shading and 3-D graphic algorithms as well in Hardware. I believe the processor delivers 6.5 MFlops (Livermore loops, I think it was the 40 MHz version). This number may be much higher if your progran takes use of the vector capabilities. However, I don't know too much about the break down of the vector queue etc.. In summary I am not sure whether I would purchase such a processor card for about $5000. For I/O bound program for example ab initio programs the PC-BUS (I think its an ISA and not an EISA-card) is a serious bottleneck. Personally I would probably go for a SGI-Indigo which are available for less than $10000 these days and allow you a ready to run UNIX. To my knowledge this card is available for PC-based UNIX as well. The UNIX is then running on your 3/486. Peter From chemistry-request@ccl.net Fri May 8 11:53:55 1992 Date: Fri, 8 May 92 15:38:34 CET From: dufner@ws06.pc.chemie.th-darmstadt.de (Hagen Dufner) Subject: RE: point charges in G90 To: chemistry@ccl.net Status: R Hi folks, I need help for generating point charges (background charges) in G90. The manual isn't helpful enough. Using the syntax of the manual the following error message is printed: WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. -27.792 13.222 40.722 -0.2414840 ? Error termination in Lnk1e. The job type card looks like: #P rhf/gen 6d charge massage scf=direct prop=efg Thanks in advance +---------------------------------------+-----------------------------------+ | Hagen Dufner | TH Darmstadt, PC I | | | Petersenstr 20 | | Ab initio calculations on Zeolites | 6100 Darmstadt, FRG | | | Phone: (+int) 6151 162798 | | | Fax: (+int) 6151 164298 | +---------------------------------------+-----------------------------------+ | Network : | | | +---------------------------------------------------------------------------+ From chemistry-request@ccl.net Fri May 8 12:20:26 1992 Date: Fri, 8 May 1992 08:47 CST From: C1790@slvaxa.umsl.EDU Subject: CAMD MEETING To: CHEMISTRY@ccl.net Status: R ************** SECOND ANNOUNCEMENT OF CAMD MEETING **************** SCIENTISTS INTERESTED IN COMPUTER-AIDED MOLECULAR DESIGN, YOU ARE INVITED TO ATTEND "THE 2ND ST. LOUIS REGION GATHERING ON COMPUTER-AIDED MOLECULAR DESIGN". THE "GATHERING" WILL BE HELD SATURDAY, JUNE 13, 1992, AT THE UNIVERSITY OF MISSOURI-ST. LOUIS. REGISTRATION FEES ARE $25 BEFORE MAY 11 (STUDENTS $15) AND $50 AFTER MAY 11 (STUDENTS $25). REGISTRATION INCLUDES ABSTRACT BOOK AND RELATED MATERIALS, LUNCH, MORNING AND AFTERNOON REFRESHMENTS, MIXER DURING POSTER SESSION, AND PARKING. FOR DETAILS AND FORMS CONTACT DR. BILL WELSH, DEPT. OF CHEMISTRY, UNIV. OF MISSOURI-ST. LOUIS, ST. LOUIS, MO 63121 (FAX: 314-553-5342; E-MAIL: C1790@UMSLVAXA). LAST YEAR'S "GATHERING" DREW AN OVERFLOW OF 150 PARTICIPANTS, SO DON'T DELAY SINCE THIS YEAR REGISTRATION IS LIMITED TO 200 PEOPLE. THE EMPHASIS IN THE "GATHERING" IS TO ADDRESS THE FUNDAMENTALS AND BASIC CONCEPTS IN APPLICATIONS OF CAMD. THIS EVENT IS CO-SPONSORED BY: THE UNIV. OF MISSOURI-ST. LOUIS, WASHINGTON UNIVERSITY'S CENTER FOR MOLECULAR DESIGN, THE ST. LOUIS SECTION OF THE ACS, SILICON GRAPHICS COMPUTER SYSTEMS, AND TRIPOS ASSOCIATES, INC. A SUMMARY OF THE PROGRAM IS AS FOLLOWS: PRESIDING: PROFS. WILLIAM WELSH, UNIV. OF MISSOURI-ST. LOUIS AND GARLAND MARSHALL, WASHINGTON UNIV. IN ST. LOUIS "OVERVIEW OF MOLECULAR MECHANICS AND FORCE FIELDS" BY PROF. PHIL BOWEN, UNIVERSITY OF GEORGIA "OVERVIEW OF MOLECULAR DYNAMICS SIMULATIONS" BY DR. SHAWN HUSTON, WASHINGTON UNIVERSITY IN ST. LOUIS "PROTEIN HOMOLOGY MODELING" BY DR. NEENA SUMMERS, MONSANTO COMPANY, ST. LOUIS LUNCH, FOLLOWED BY A "FILM FESTIVAL" OF COMPUTER-GENERATED ANIMATIONS "PATHWAYS FOR CONFORMATIONAL TRANSITIONS" BY PROF. RON ELBERS, UNIVERSITY OF ILLINOIS-CHICAGO "MOLECULAR MODELS FROM NMR SPECTRA" BY DR. DENISE BEUSEN, WASHINGTON UNIVERSITY IN ST. LOUIS "POLYMER MODELING" BY DR. LAWRENCE DEBOLT, TRIPOS ASSOCIATES, INC., ST. LOUIS "ARTIFICIAL INTELLIGENCE AND NEURAL NETWORKS" BY DR. SAMUEL TERSIGNI, UNIVERSITY OF MISSOURI-ST. LOUIS POSTER SESSION AND MIXER