From chemistry-request@server.ccl.net Fri Feb 2 00:27:26 2001 Received: from postoffice.mail.cornell.edu (postoffice.mail.cornell.edu [132.236.56.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f125RPw22441 for ; Fri, 2 Feb 2001 00:27:25 -0500 Received: from cornell.edu (phobos.mbg.cornell.edu [128.84.203.151]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id AAA15383; Fri, 2 Feb 2001 00:27:23 -0500 (EST) Sender: richard@cornell.edu Message-ID: <3A7A461E.E9F456DF@cornell.edu> Date: Fri, 02 Feb 2001 00:31:10 -0500 From: Richard Gillilan Reply-To: reg8@cornell.edu X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.16-3 i686) X-Accept-Language: en MIME-Version: 1.0 To: Rajarshi Guha , chemistry@ccl.net Subject: Re: CCL:programming language References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > I found an link that still works, try this: http://www.extreme.indiana.edu/~tveldhui/papers/iscope97/ Richard > > The best paper I've seen so far was suggested by Oliver Kohlbacher: > > "Will C++ be faster than Fortran?" by Veldhizen and Jernigan > > (downloadable at www.acl.lanl.gov/iscope97/agenda.htm) > > > > This reference is a bit outdated now, but I don't know of anything like it > > more recently. If you'd like a copy, I'll see if I can find the file. > > would it be possible for you to send me this file - the URL no longer > exists. > > ------------------------------------------------------------------------ > Rajarshi Guha | Every solution breeds new problems. > Dept. of Chemistry | > IIT Kharagpur. | > | > email: rajarshi@presidency.com | > rajarshi@cts.iitkgp.ernet.in | > web : www.psynet.net/jijog | > ------------------------------------------------------------------------- From chemistry-request@server.ccl.net Fri Feb 2 02:39:01 2001 Received: from panic.csc.cuhk.edu.hk (root@panic.csc.cuhk.edu.hk [137.189.6.35]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f127ctw22938 for ; Fri, 2 Feb 2001 02:38:56 -0500 Received: from l (dhcp96.phy.cuhk.edu.hk [137.189.41.96]) by panic.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id PAA25369 for ; Fri, 2 Feb 2001 15:38:50 +0800 (HKT) Message-ID: <004c01c08ceb$416adee0$6029bd89@phy.cuhk.edu.hk> Reply-To: "Kiniu WONG \(Kin-Yiu\)" From: "Kiniu WONG \(Kin-Yiu\)" To: Subject: Gaussian: FAIL to transpose orbitals with Guess=Alter Date: Fri, 2 Feb 2001 15:38:45 +0800 Organization: Physics CUHK MIME-Version: 1.0 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear all, There is an example regarding transposing orbitals with Guess=Alter on Gaussian 94 User's Reference P.88. The aim of this example is to calculate the A1 excitation energy by switching orbital A1 to be B1. I did get the correct result using the same input provided from the book. But using the same scheme to find the excitation energy of singlet state of H2 molecule (instead of using CIS), I can't get a reasonable answer. The calculation is only give the same answer as that of the ground state energy. The highlight of input files and output files are given at the end. What's wrong with it? I am a new to computational chemistry. Any kind of suggestions should be helpful. Thank you very much in advance. Regards, Kiniu ---- Kiniu WONG (Kin-Yiu) Undergraduate student Department of Physics The Chinese University of Hong Kong Email: kiniu@cuhk.edu.hk or kyiwong@phy.cuhk.edu.hk Input1 (find excitation energy using the same scheme): #P UHF/6-31G(d) SCF=(Tight, Direct) Guess=Alter temp 0 1 H H 1 0.73 1 2 Output1: Projected INDO Guess. NO ALPHA ORBITALS SWITCHED. PAIRS OF BETA ORBITALS SWITCHED: 1 2 Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) Virtual (SGG) (SGG) (SGU) .... .... SCF Done: E(UHF) = -1.12682782422 A.U. after 7 cycles Convg = .5309E-12 -V/T = 1.9926 S**2 = .0000 .... .... Orbital Symmetries: Alpha Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -.59887 Alpha virt. eigenvalues -- .24114 .76991 1.41781 Beta occ. eigenvalues -- -.59887 Beta virt. eigenvalues -- .24114 .76991 1.41781 --------- Input2 (just caluclate the ground state energy): #P UHF/6-31G(d) SCF=(Tight, Direct) temp 0 1 H H 1 0.73 Output1: Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) .... .... SCF Done: E(UHF) = -1.12682782422 A.U. after 5 cycles Convg = .3089E-11 -V/T = 1.9926 S**2 = .0000 .... .... Orbital Symmetries: Alpha Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -.59887 Alpha virt. eigenvalues -- .24114 .76991 1.41781 Beta occ. eigenvalues -- -.59887 Beta virt. eigenvalues -- .24114 .76991 1.41781 From chemistry-request@server.ccl.net Fri Feb 2 10:43:21 2001 Received: from postoffice.mail.cornell.edu (postoffice.mail.cornell.edu [132.236.56.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f12FhLw26231 for ; Fri, 2 Feb 2001 10:43:21 -0500 Received: from cornell.edu (carbo2.foodsci.cornell.edu [132.236.147.61]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id KAA15278; Fri, 2 Feb 2001 10:43:20 -0500 (EST) Sender: dwood@cornell.edu Message-ID: <3A7AD425.FDFF9A59@cornell.edu> Date: Fri, 02 Feb 2001 10:37:09 -0500 From: "Dr. Richard Wood" Organization: Cornell University X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: Joe M Leonard , chemistry@ccl.net Subject: Re: CCL:programming language/Regarding Douglas Smith'scomments References: <200102020711.CAA04013@world.std.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Joe M Leonard wrote: > Unless I'm missing something like complex arithmetic, how > can there be something done in F77 which can't be done in C++ > (which contains C as a subset)...? If one ignores pretty > much all of the complex functionality of C, the difference > between C and F77 is ('s vs. ['s. > > What WAS the different, as I've written these kinds of codes > in both languages and can't figure out what's different? > > Joe All I know is that my advisor asked the person who had written the MD code if the Fortran code could be converted into a version that would run under Windows and the programmer (who also go his Ph. D. in our group) said that it couldn't be done. Richard -- Richard L. Wood, Ph. D. Physical/Computational Chemist Post-doctoral Associate Cornell University, Ithaca, NY 14853 From chemistry-request@server.ccl.net Thu Feb 1 21:40:38 2001 Received: from sungod.ccs.yorku.ca (sungod.ccs.yorku.ca [130.63.236.104]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f122ebw21285 for ; Thu, 1 Feb 2001 21:40:38 -0500 Received: from curl.gkcl.yorku.ca (curl.gkcl.yorku.ca [130.63.232.224]) by sungod.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id VAA04626 for ; Thu, 1 Feb 2001 21:40:36 -0500 (EST) Received: (from chan@localhost) by curl.gkcl.yorku.ca (8.10.0/8.10.0) id f122ebE29572 for chemistry@ccl.net; Thu, 1 Feb 2001 21:40:37 -0500 (EST) From: Wai-To Chan Message-Id: <200102020240.f122ebE29572@curl.gkcl.yorku.ca> Subject: self-learning fortran To: chemistry@ccl.net Date: Thu, 1 Feb 2001 21:40:36 -0500 (EST) X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit <<<<<<<<<<<<<<<< Hello all, While ccl is discussing about programming languages, I would like to get more information on self-learning fortran. Please recommend 1. web tutorials; 2. good easy-to-follow books; or any other resources. Thanks in advance, Lakshmi >>>>>>>>>>>>>>>>>>>>>>>>>. If you don't anticipate having to work on existing fortran code I will recommend the FORTRAN 9X text book I use FORTRAN 90/95 for scientists and Engineers 1998 Stephen J. Chapman WCB/McGraw-Hill Fortran 9x has the kind of features in C such as pointers that would enable implementation of data structures and dynamic memory allocation. My current programming project is to upgrade a chemical kinetics program from fortran 77 to 9X. I am hoping the new code would enable me to make the program more compact and easy to modify. Old fortran tends to be very clumsy. The book is quite long (874 pages) not because of the size of Fortran 9x which is not a big language. Much of the book is just filled with examples and I found it generally easy to follow. I have access to Fortran 9x compiler on numerous workstations including SUN, SGI and AIX machines so I presume the new Fortran has been gaining acceptance. But do check out whether it is installed in your site first. Wai-To Chan From chemistry-request@server.ccl.net Fri Feb 2 03:36:01 2001 Received: from century.fen.bilkent.edu.tr (century.fen.bilkent.edu.tr [139.179.97.100]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f128Zxw23088 for ; Fri, 2 Feb 2001 03:35:59 -0500 Received: from pinar (pinar [139.179.97.99]) by century.fen.bilkent.edu.tr (8.9.1/8.9.1) with ESMTP id KAA26559 for ; Fri, 2 Feb 2001 10:35:30 +0200 (EET) Date: Fri, 2 Feb 2001 10:41:42 +0200 (EET) From: Ulrike Salzner X-Sender: salzner@pinar To: ccl Subject: programming language Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hallo, since I started this debate, I think I should try to end it now. Thanks to everybody who responded. I got about 100 replies and they are very useful to me. Since I know only Fortran, I do not feel competent to judge where the development goes. I learned about languages, I did not even know to exist. Now I can give arguments and offer much better advice. Some people asked: "what do you want to teach?" Well- as I stated, we are addressing all of the first year chemistry students. So we should not be biased towards theoretical chemistry. Many of these students will work experimentally and many will go to industry rather than staying in academics. It seems that it would be ideal to know more than one language as nobody gets around using the computer for various applications. I think I will just discuss the pros and cons with the students and try to give them a choice. People who have a choice complain much less! Sincerly, Ulrike Salzner =================================================================== Dr. Ulrike Salzner Associate Professor Department of Chemistry Tel.: (312) 290-2122 Bilkent University Fax.: (312) 266-5097 06533 Bilkent, Ankara e-mail: salzner@fen.bilkent.edu.tr Turkey ==================================================================== From chemistry-request@server.ccl.net Fri Feb 2 04:22:31 2001 Received: from spider.irb.hr (spider.irb.hr [161.53.131.146]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f129MUw23337 for ; Fri, 2 Feb 2001 04:22:30 -0500 Received: from localhost (boris@localhost) by spider.irb.hr (8.10.0/8.10.0) with ESMTP id f12FLKV30359 for ; Fri, 2 Feb 2001 10:21:20 -0500 Date: Fri, 2 Feb 2001 10:21:20 -0500 (EST) From: Borislav Kovacevic To: chemistry@ccl.net Subject: solvation energy Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear cclers, I am very sorry, but my question posted yesterday about calculation of solvation energy was not very clear. So, I will additionally explain my problem. I have problem with calculation of solvation energy on one protonated molecule possessing nitrogen atoms. I used gaussian 98 (IPCM model) and b3lyp/6-311+g** level of theory. I did gas phase calculation first and after that I run IPCM calculation with that geometry. The job did not converge. This is the end of the output: Iteration number 199 MaxDiff 0.279311485556E-05 Iteration number 200 MaxDiff 0.276338742653E-05 Maximum number of iterations exceeded. Error termination via Lnk1e in /usr/local/chemistry/g98/l117.exe. I tried to increase the number of iterations to 600, and I succeded with that [iop(1/6=600)] ~~~~~~~~~~ but this did not solve the problem of convergence, as you can see: Iteration number 599 MaxDiff 39.2994485594 Iteration number 600 MaxDiff 40.2744093741 Maximum number of iterations exceeded. Error termination via Lnk1e in /usr/local/chemistry/g98/l117.exe. Is there any other possibility to force this calculation to converge? =========================================================================== Boris Kovacevic Phone: (385) (1) 4561-117 Quantum chemistry group Fax: (385) (1) 4561-118 Institut Rudjer Boskovic e-mail: boris@spider.irb.hr Bijenicka 54, 10000 Zagreb http: Croatia ============================================================================ From chemistry-request@server.ccl.net Fri Feb 2 07:23:32 2001 Received: from vytautas.vdu.lt (vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f12CM8w24566 for ; Fri, 2 Feb 2001 07:22:20 -0500 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp for CHEMISTRY@ccl.net id 14OfBy-0001d7-00; Fri, 02 Feb 2001 14:19:54 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id OAA10544 for ; Fri, 2 Feb 2001 14:19:55 +0200 (GMT) Message-ID: <3A7A0AC3.948E580E@vaidila.vdu.lt> Date: Fri, 02 Feb 2001 02:17:55 +0100 From: "art'" CC: CHEMISTRY@ccl.net Subject: CCL: hyperpolarizabilities results in G98 ? References: <002f01c08c2e$a641faa0$b658d29b@qo_ttf-p3> Hi CCL'ers, I have computed polarizabilities with G98 and the output consists of text like that : Exact polarizability: 176.305 0.000 122.708 0.004 0.000 42.172 Approx polarizability: 143.385 0.000 131.855 0.005 0.000 50.527 Leave Link 601 at Wed Jan 31 22:20:50 2001, MaxMem= 12582912 cpu: 7.0 What these numbers mean ? What are demensions ? Art From chemistry-request@server.ccl.net Fri Feb 2 08:01:36 2001 Received: from anchor-post-30.mail.demon.net (anchor-post-30.mail.demon.net [194.217.242.88]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f12Cw4w24648 for ; Fri, 2 Feb 2001 07:58:04 -0500 Received: from [194.70.26.146] (helo=Internet) by anchor-post-30.mail.demon.net with smtp (Exim 2.12 #1) id 14OflL-000Hvn-0U for chemistry@www.ccl.net; Fri, 2 Feb 2001 12:56:28 +0000 Received: from SMTP agent by mail gateway Fri, 02 Feb 2001 12:54:24 -0000 Received: from 192.2.2.4 by Internet ([192.2.2.1] running VPOP3) with SMTP for ; Fri, 2 Feb 2001 13:02:56 -0000 Received: by localhost with Microsoft MAPI; Fri, 2 Feb 2001 12:58:04 -0000 Message-ID: <01C08D17.C7E1C480.fiona.pibworth@soci.org> From: Fiona Pibworth Reply-To: "fiona.pibworth@soci.org" To: "'chemistry@www.ccl.net'" Subject: FW: SCI Conference - Modelling Environmental fate and Toxicity - 27th March 2001 Date: Fri, 2 Feb 2001 12:58:03 -0000 Organization: Society of Chemical Industry X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 Encoding: 37 TEXT, 4446 UUENCODE X-MS-Attachment: modelling Env. Fate.pdf 0 00-00-1980 00:00 X-Server: VPOP3 Enterprise V1.3.5 - Registered to: Society of Chemical Industry The Society of Chemical Industry, London, is organising a conference on the 27th March 2001 entitled, 'Modelling Environmental Fate and Toxicity' and it has been suggested that it may be of interest to you. The topic of the meeting is the use of QSARs to model toxicity, physico-chemical properties and environmental fate. The meeting will address the present and future trends in this area. It should be of interest to environmental scientists, as well as those in pharmaceutical and agrochemical industries who are interested in predicting toxicity. The attached .pdf file (to be opened in Acrobat) has the programme in full and registration details. For more details please contact Miss Deborah Norcross at the SCI [deborah.norcross@soci.org], or Dr Mark Cronin at Liverpool John Moores University [m.t.cronin@livjm.ac.uk], or see the SCI website http://sci.mond.org/. Kind regards Fiona Fiona Pibworth Conference Department SCI 14/15 Belgrave Square, London SW1X 8PS, UK E:fiona.pibworth@soci.org T: +44 (0)20 7598 1565 F: +44 (0)20 7235 7743 Visit SCI online at http://www.soci.org From chemistry-request@server.ccl.net Fri Feb 2 08:37:11 2001 Received: from pen2.igc.gulbenkian.pt (pen2.igc.gulbenkian.pt [193.126.26.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f12DbAw24818 for ; Fri, 2 Feb 2001 08:37:10 -0500 Received: from ophelia.gulbenkian.pt (ophelia.igc.gulbenkian.pt [193.126.26.195]) by pen2.igc.gulbenkian.pt (8.9.3/8.9.3) with SMTP id NAA25338 for ; Fri, 2 Feb 2001 13:32:56 GMT From: Joao To: chemistry@ccl.net Subject: CCL:programming language Date: Fri, 2 Feb 2001 12:56:20 +0000 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain MIME-Version: 1.0 Message-Id: <01020213450700.02381@ophelia.gulbenkian.pt> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f12DbBw24819 Just my experince: I learned BASIC at university (biochemistry course). The focus was on algorithms and programing techniques that are usefull for numerical calculations. QBASIC was inexpensive (we were programming at home -- a real bonus) and provided a fast learning curve of the technicalities of the programming language, allowing us (the students) to concentrate on learning how to solve problems with computers. QBASIC is a structured language and what I have learned has been easily applied using first c and recently c++. I think students would prefer to learn a ubiquitous general pourpose language instead of a group of specialised languages, each with their set of features and faults. Coding in c and c++ can be simple and used for inumerous different pourposes. Only if the specific task at hand is complex and important enough,I consider learning a new language. -- Joao Sousa Instituto Gulbenkian de Ciencia Apartado 14, Rua da Quinta Grande, 6 2781 Oeiras Codex Portugal TEL: +351-1-214407900 ext 317 FAX: +351-1-214407970 From chemistry-request@server.ccl.net Fri Feb 2 14:10:39 2001 Received: from web3203.mail.yahoo.com (web3203.mail.yahoo.com [204.71.202.200]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f12JAbw28076 for ; Fri, 2 Feb 2001 14:10:38 -0500 Message-ID: <20010202191037.28039.qmail@web3203.mail.yahoo.com> Received: from [63.172.3.149] by web3203.mail.yahoo.com; Fri, 02 Feb 2001 11:10:37 PST Date: Fri, 2 Feb 2001 11:10:37 -0800 (PST) From: Deepak Subject: Re: CCL:programming language To: Tom Sundius , chemistry@ccl.net In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi all HAven't learnt programming the hard way, I must say I totally agree. THe specific language is not half as important as programming principles and logic and of course an open mind. Regards Deepak Tom Sundius wrote: So now we have also got this language debate here in CCL.I have the same opinion as James. It is not so important whatcomputer language is being taught in introductory programmingcourses for science students. It is more important that somesimple principles of programming are taught, and for that purposeyou can use Fortran, C, C++, Java,... I have taught introductoryprogramming courses for Physics students for many years now.In the beginning I used Pascal, but later on I switched over toFortran (lately Fortran 90). One of my colleagues gives asimilar course based on C.Object-oriented stuff etc. can be saved for more advanced courses.In the beginning it is most important to get some familiarity withprinciples. We usually start with MATLAB, which is easier, since programswritten in MATLAB can be immediately checked. After that we proceed tosimple programming.On Thu, 1 Feb 2001, Robinson, James wrote:> These students will need jobs and you must give the skills they will need in> an ever evolving workplace. How many companies use Fortran as opposed to> C++/Java? The ability to program comes from the ability to think in the> correct manner, not from learning a single language. Joe Leonard is right in> declaring that programming skills are more important that language> familiarity.>> James>....Greetings,TomTom SundiusUniversity of Helsinki, Department of Physics phone +358-9-191 8339P.O.Box 9, FIN-00014 Helsinki, Finland fax +358-9-191 8680-= This is automatically added to each message by mailing script =-CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To AdminsMAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCHCHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net __________________________________________________ Get personalized email addresses from Yahoo! Mail - only $35 a year! http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Fri Feb 2 14:36:16 2001 Received: from hotmail.com (f103.law4.hotmail.com [216.33.149.103]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f12JaCw28300 for ; Fri, 2 Feb 2001 14:36:12 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Fri, 2 Feb 2001 11:34:10 -0800 Received: from 146.202.0.242 by lw4fd.law4.hotmail.msn.com with HTTP; Fri, 02 Feb 2001 19:34:10 GMT X-Originating-IP: [146.202.0.242] From: "Douglas Smith`" To: rlw28@cornell.edu, chemistry@ccl.net Subject: Re: CCL:programming language/Regarding Douglas Smith's comments Date: Fri, 02 Feb 2001 14:34:10 -0500 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 02 Feb 2001 19:34:10.0831 (UTC) FILETIME=[1DCD71F0:01C08D4F] Richard: Students should be given choices, but students rarely know what will be useful to them in the future. That is why whe have set curriculums rather than completely open ones. That being said, JAVA is rapidly developing and becoming more and more widely used... in industry and commercial enterprises. It is a wonderful language for rapidly developing flexible tools. 'Nuff said. It was a wonderful thread. Doug >From: "Dr. Richard Wood" >To: chemistry@ccl.net >Subject: CCL:programming language/Regarding Douglas Smith's comments >Date: Thu, 01 Feb 2001 13:41:04 -0500 > >Dr. Smith- > >Two comments: > >First of all, she stated that the students didn't think Java was useful to >them. >So shouldn't Java be out of the mix of our disscussions? > >Secondly, I wonder why a lot of MD codes are/were written in Fortran and >not >C++? When i was a Ph. D. student, there was an attempt in our group to >convert >our Fortran based MD program into a C++ based one. However, it soon hit us >that there were things that one could not do with C++ that one could do >with >the >Fortran code. Bear in mind, this was less than 2 years ago. > >Richard > >-- >Richard L. Wood, Ph. D. >Physical/Computational Chemist >Post-doctoral Associate >Cornell University, Ithaca, NY 14853 > > > > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net >70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: >jkl@ccl.net > > > > > _________________________________________________________________ Get your FREE download of MSN Explorer at http://explorer.msn.com From chemistry-request@server.ccl.net Fri Feb 2 14:57:16 2001 Received: from postoffice.mail.cornell.edu (postoffice.mail.cornell.edu [132.236.56.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f12JvGw28426 for ; Fri, 2 Feb 2001 14:57:16 -0500 Received: from cornell.edu (carbo2.foodsci.cornell.edu [132.236.147.61]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id OAA13723 for ; Fri, 2 Feb 2001 14:57:17 -0500 (EST) Sender: dwood@cornell.edu Message-ID: <3A7B0FA9.F244B915@cornell.edu> Date: Fri, 02 Feb 2001 14:51:05 -0500 From: "Dr. Richard Wood" Organization: Cornell University X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:programming language/Regarding Douglas Smith's comments References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Douglas Smith` wrote: > Richard: > > Students should be given choices, but students rarely know what will be > useful to them in the future. That is why whe have set curriculums rather > than completely open ones. True, but something like programming languages are generally an elective for a Chem major, at least it was for me. I didn't HAVE to take Basic and Fortran, but I did. So there is some openness in a curriculum. > That being said, JAVA is rapidly developing and becoming more and more > widely used... in industry and commercial enterprises. It is a wonderful > language for rapidly developing flexible tools. But not all students go on to industry and commercial enterprises. I, to most people, look to be on the academic tract, yet if you asked me when I was in school, I'd have told you I wanted to work in industry. Pardon me for being the devil's advocate. > 'Nuff said. It was a wonderful thread. I think the takehome message is that it depends on the person making the choices for the students. Myself, I'd teach them Fortran, and if they're resourceful enough, they can teach themselves C and Java. > Doug Cheers, Richard -- Richard L. Wood, Ph. D. Physical/Computational Chemist Post-doctoral Associate Cornell University, Ithaca, NY 14853