From gl@coil.mdy.univie.ac.at Fri Feb 16 03:27:12 1996 Received: from coil.mdy.univie.ac.at for gl@coil.mdy.univie.ac.at by www.ccl.net (8.6.10/950822.1) id DAA03403; Fri, 16 Feb 1996 03:13:48 -0500 Received: by coil.mdy.univie.ac.at (940816.SGI.8.6.9/930416.SGI.AUTO) for chemistry@www.ccl.net id JAA02914; Fri, 16 Feb 1996 09:11:56 +0100 From: "Gerald Loeffler" Message-Id: <9602160911.ZM2912@coil.mdy.univie.ac.at> Date: Fri, 16 Feb 1996 09:11:53 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Java in (Bio)Chemistry Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi! After becoming (a bit) familiar with Java (see http://java.sun.com), I wonder what activities exist to use it for computational (bio)chemistry?! Apart from being a great Programming Language in its own right, it seems to me that Java (in cooperation with a WWW-browser like HotJava) should have enormous impact on the whole issue of online chemical information (chemical MIME types, hyperactive molecules, ...), because it is now possible to publish information in any imaginable format - as long as you link a Java-Applet to the data that can deal with the format. Since Perl is used for biochemical problems as can be seen in the bioperl activity, it would be surprising to me, if there weren't some users out there who already exploit the rich features of Java for similar tasks! Eager to hearing from you, 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 albeiro@chem.cmu.edu Fri Feb 16 09:42:15 1996 Received: from chopin.chem.cmu.edu for albeiro@chem.cmu.edu by www.ccl.net (8.6.10/950822.1) id JAA06647; Fri, 16 Feb 1996 09:42:01 -0500 Received: from polaron.chem.cmu.edu (POLARON.CHEM.CMU.EDU [128.2.43.16]) by chopin.chem.cmu.edu (8.6.4/8.6.4) with ESMTP id JAA00392; Fri, 16 Feb 1996 09:42:00 -0500 From: Albeiro Alonso Restrepo Cossio Received: from localhost (localhost [127.0.0.1]) by polaron.chem.cmu.edu (8.6.4/8.6.4) with SMTP id JAA06015; Fri, 16 Feb 1996 09:42:00 -0500 Message-Id: <199602161442.JAA06015@polaron.chem.cmu.edu> X-Authentication-Warning: polaron.chem.cmu.edu: Host localhost didn't use HELO protocol To: chemistry@www.ccl.net cc: albeiro@chopin.chem.cmu.edu Subject: CCL: Trivial Question Date: Fri, 16 Feb 96 09:41:59 -0500 X-Mts: smtp Dear CCL subscribers, Does someone in the list have information about the bigest system succesfully optimized by any ab initio methodology and about its reliability? I would like to know also the same ansewrs about water clusters optimized with simulated annealing. Thanks for your kindly help. Albeiro Restrepo. From hochrein@hrz.th-darmstadt.DE Fri Feb 16 14:42:19 1996 Received: from rs2.hrz.th-darmstadt.de for hochrein@hrz.th-darmstadt.DE by www.ccl.net (8.6.10/950822.1) id OAA09706; Fri, 16 Feb 1996 14:39:56 -0500 Received: from sun14.hrz.th-darmstadt.de (sun14.hrz.th-darmstadt.de [130.83.55.43]) by rs2.hrz.th-darmstadt.de (8.6.12/8.6.12.1ms) with ESMTP id UAA25509 for ; Fri, 16 Feb 1996 20:39:31 +0100 Received: from irx2.hrz.th-darmstadt.de (irx2.hrz.th-darmstadt.de [130.83.55.27]) by sun14.hrz.th-darmstadt.de (8.7.1/8.7.1.2pm+udb) with ESMTP id UAA03897 for ; Fri, 16 Feb 1996 20:39:30 +0100 (MET) From: Oliver Hochrein Received: (hochrein@localhost) by irx2.hrz.th-darmstadt.de (950911.SGI.8.6.12.PATCH825/8.6.9) id UAA04950 for chemistry@www.ccl.net; Fri, 16 Feb 1996 20:39:29 +0100 Message-Id: <199602161939.UAA04950@irx2.hrz.th-darmstadt.de> To: chemistry@www.ccl.net Date: Fri, 16 Feb 1996 20:39:29 +0100 (CET) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit unsubscribe chemistry end From jkl@ccl.net Fri Feb 16 23:57:24 1996 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id XAA13255; Fri, 16 Feb 1996 23:52:52 -0500 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.7.1/950822.1) id XAA26797; Fri, 16 Feb 1996 23:52:50 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id XAA00476; Fri, 16 Feb 1996 23:52:49 -0500 Date: Fri, 16 Feb 1996 23:52:49 -0500 Message-Id: <199602170452.XAA00476@krakow.ccl.net> To: chemistry@www.ccl.net Subject: Two-day list shoutdown Cc: jkl@ccl.net Dear CCL subscribers... The Coordinator sings a swan song before two-day list shutdown. I have a bad news and ... no ... good news. The bad news first. Our server, www.ccl.net (vel infomeister.ccl.osc) will undergo system change from SunOS to Solaris. It will be happening over the weekend, and nothing will work during Saturday and Sunday. Later on, there will be a long process of fixing the bugs, since UNIX is an operating system which takes care about jobs for computer specialists for a long time to come. The no good news are: 1) Remember that there are CCL archives where you can find conferences, jobs, software, documents, standards, text utilities, and other stuff, and, first of all, the old messages. The archives can be SEARCHED !!! To get the top page of the archives use Web http://www.ccl.net/chemistry.html To browse the archives use either Gopher gopher://www.ccl.net:73/ or FTP ftp://www.ccl.net/pub/chemistry since some files/directories may not be referenced in Web pages (I wish I had time to cope with keeping the hypertext pages current). Please tell me if you see some ommisions. Even if you do not have interactive/direct access to Internet, you can still use e-mail to retrieve everything from the archives and browse the directories, etc. Send a message: select chemistry help chemistry quit to MAILSERV@www.ccl.net to find all about CCL. If something does not work of needs update, bug me, since I do not check the interface and information in the archives, but I would wish for it to be useful and current. Why the reminders? Because so many times I see questions and requests on CCL to which answers are available in the CCL archives. 2) As you know, I have some filters installed to weed CCL from unwanted messages. This is quite important, since ANYONE from ANYWHERE is allowed to post to CCL. The filters are not perfect, but they do part of the job. One of them rejects messages from addresses which I keep in a special file. I place addresses there when I see somebody breaking the rules of the list (to get the rules see pt. 1). Then, when this person sends a message again, the message waits for me to be reviewed, and only then is released. And I am slow and lazy, and it may sit there forever. Moreover, the filters sometimes stop legitimate messages without an apparent reason. And these messages from innocent persons have to wait too. Frankly, sometimes, I have a hard time to let the message go since it is not really useful, but if it is within the rules, I let it go, or otherwise, I would have to be subjective (which I am anyhow...). I do not inform people that I placed their names on the restricted addresses list, since I really do not have time for lengthy correspondence and discussions about this fact -- which naturally follow (I know, and I would do the same -- we are all humans). So I act as the proverbial "big brother" and run a clandestine censorship joint here for selected individuals. You need to understand that what I do is not 100% waterproof: a) I react AFTER the fact, i.e., try to block a person after a sin to protect his/her against future sins (how nice of me...), b) I sometimes miss things, mistype, forget. In this case, somebody which should not post directly to the list, may sneak in again. Obvioulsy, the way around my old bag of tricks is to use some other e-mail address when sending to the list. So sorry about the long piece above, and use archives since they have much useful stuff contributed from good people all over the world. Your coordinator, Jan -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET