From chemistry-request@ccl.net Fri Dec 6 08:50:31 1991 Date: 6 Dec 91 08:50 LCL From: PA13808%UTKVM1.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU To: CHEMISTRY@ccl.net Subject: BITNET mail follows Status: R A BIG THANKYOU to all those people who took the trouble to send me the E MAIL address(es of LEO RADOM. I have sent them to the interested party. JOHN E. BLOOR From chemistry-request@ccl.net Fri Dec 6 11:12:01 1991 Date: Fri, 6 Dec 1991 17:57:26 +0200 From: Leif Laaksonen To: Leif.Laaksonen@convex.csc.fi, chemistry@ccl.net, jle@world.std.com, Subject: Re: Application development (entirely) in C Status: R Peter, I don't want to start a war. It is absolutely the same to me in which language an application is written. The results the application is producing are the important stuff. Do you Peter know if most of the new scientific programs (QC, MD/MM ..) are still written in fortran or is c slowly takin over? Do you know if any quantum chemistry program package is written in c (or any other language than fortran)? Do you have any benchmark results for any real problems where there exist an algorithm both in c and fortran, I would be very interested to see the results. So much about the tools! How about discussing applications now. What would be on top of your shopping list if you would be asked? What kind of software would you need most now? Are you happy with the graphics tools available or do you see the numbercrunching part more important? Cheers, -leif laaksonen From chemistry-request@ccl.net Fri Dec 6 16:18:47 1991 Date: Fri, 6 Dec 91 15:53:21 EST From: shenkin@avogadro.barnard.columbia.edu (Peter S. Shenkin) To: chemistry@ccl.net Subject: Re: Application development (entirely) in C Status: R > From: Leif Laaksonen > Do you Peter know if most of the new scientific programs (QC, MD/MM ..) > are still written in fortran or is c slowly takin over? Do you know > if any quantum chemistry program package is written in c (or any > other language than fortran)? I don't know -- but let me just remark that many people think that C++ is likely to be more successful than C for scientific applications. > Do you have any benchmark results for any real problems where there > exist an algorithm both in c and fortran, I would be very interested > to see the results. So much about the tools! I don't, personally, but have seen many of these in comp.lang.fortran, and as I said before, there is no consensus. Also, I think you mean "program," rather than "algorithm," in the last paragraph. Changing the algorithm can have a vastly larger effect than changing the language the algorithm is expressed in. > How about discussing applications now. What would be on top of your > shopping list if you would be asked? What kind of software would you > need most now? Are you happy with the graphics tools available or > do you see the numbercrunching part more important? No one who designs software for my application (visualization of and calculations on protein structure) has read my mind well enough to put into the program all the things I want to do. Nor will they ever. Therefore what we need is programs which both have high- efficiency underlying routines for the operations everyone needs, such as rotating bonds and updating xyz coordinates, on the numerical side of my application, and visualizing a molecule and portions of it, and rotating it in 3d, on the graphical side. But instead of trying to supply native features for everything everyone might want -- a hopeless task -- I would much rather see a highly flexible 4th generation language as a front end, which would allow the user to quickly implement and incorporate the things he/she dreams up. I'm thinking of something with the functionality, but not the syntax, of APL. -P. ************************f*u*cn*rd*ths*u*cn*gt*a*gd*jb************************* Peter S. Shenkin, Department of Chemistry, Barnard College, New York, NY 10027 (212)854-1418 shenkin@avogadro.barnard.columbia.edu shenkin@cunixc.BITNET ********** "I've got algorithm -- who could ask for anything more?" ********** From chemistry-request@ccl.net Fri Dec 6 16:19:54 1991 Date: Fri, 6 Dec 1991 16:07:06 -0500 (EST) From: BIOTERA@SCRI1.SCRI.FSU.EDU (Structural Biology Workshop) Subject: Announcement for students and postdocs/Structural Biology Workshop To: chemistry@ccl.net, biotera-attend@MAILER.SCRI.FSU.EDU, Status: R ************************************************************* * THIRD ANNOUNCEMENT * * * * FOR STUDENTS AND POST-DOCS ONLY * * * ************************************************************* HIGH PERFORMANCE COMPUTING AND GRAND CHALLENGES IN STRUCTURAL BIOLOGY January 24 - 27, 1992 Florida State University Tallahassee, Florida CONFERENCE FEE: Registration for graduate students and postdocs is FREE, and a welcome reception on Thursday, January 23rd, continental breakfasts four days, lunch three days, dinner two days, and coffee breaks daily are provided. We anticipate being able to provide further financial support to students and postdocs; however, this is dependent on the availability of funds at the time of the conference. REGISTRATION: A registration form is enclosed. Completed forms should be mailed to the Conference Registrar, Center for Professional Development and Public Service, Florida State University, Tallahassee, Florida 32306-2027, or FAX to (904)644-2589. If you prefer to register by electronic mail, send the information requested on the registration form to meredith@scri.fsu.edu. For program information contact Pat Meredith, Conference Coordinator, at (904)644-1866 or FAX 904/644-0098. POSTERS: There will be one poster session during the workshop. Please submit on one page, a camera ready abstract including key references within a text area of 16 x 24 cm to Professor J. Cioslowski, B-186 SCRI Florida State University Tallahassee, FL 32306--4052 The deadline is January 3, 1992. ************************************************************* * ELECTRONIC REGISTRATION FORM * * * * FOR GRADUATE STUDENTS AND POSTDOCS * * * * FOR STRUCTURAL BIOLOGY WORKSHOP * ************************************************************* NAME:_______________________________________SS#_________________________ STUDENT: ____ POSTDOC _____ (Please check appropriate block) ORGANIZATION:___________________________________________________________ MAILING ADDRESS: _______________________________________________________ ___________________________________________________________ ___________________________________________________________ ___________________________________________________________ TELEPHONE NUMBER: _______/__________________ INTERNET EMAIL ADDRESS: ____________________ Mail to: Conference Registrar Center for Professional Development & Public Service Florida State Conference Center R-55 Florida State University Tallahassee FL 32306-2027 or FAX this completed form to: (904)644-2589 From chemistry-request@ccl.net Fri Dec 6 16:42:02 1991 Date: Fri, 06 Dec 1991 13:31:05 PST From: "W. Todd Wipke" To: chemistry@ccl.net Subject: SURF '92 Summer Undergrad Research Fellowships Status: R The University of California Santa Cruz campus offers ten Summer Undergrad Research Fellowships in Chemistry at $2500 for 10 weeks. Computational Chemistry is a major focus of this program and in the past we have had a seminar series for the participants on the topic of Use of Computers in Designing Molecules. Applicants to the SURF program must have completed their Junior year as an undergraduate. Application forms can be obtained by contacting: Todd Wipke Department of Chemistry University of California Santa Cruz, CA 95064 Email: wipke@chemistry.ucsc.edu Fax: 408-459-4716 Phone: 408-459-2397 Applications are due 15 February 1992, notification of acceptance by 15 March 1992. The SURF program runs from 22 June to 28 Aug. Housing is arranged on campus. Women, minorities, and handicapped students are especially invited to apply. I urge faculty to bring this to your student's attention. Thank you.