From chemistry-request@server.ccl.net Sat May 25 11:38:51 2002 Received: from servm.fc.uaem.mx ([148.218.36.22]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4PFco127105 for ; Sat, 25 May 2002 11:38:50 -0400 Received: from [148.218.36.44] (nina.fc.uaem.mx [148.218.36.44]) by servm.fc.uaem.mx (8.11.2/8.11.2) with ESMTP id g4PFPbS06652 for ; Sat, 25 May 2002 10:25:37 -0500 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 25 May 2002 10:38:38 -0500 To: CHEMISTRY@ccl.net From: Nina Pastor Subject: charmm on an IBM RS6000-SP hello everybody! I'm trying to compile CHARMM to run on an IBM RS6000-SP, with MPI. Does anyone have the magic collection of compiler options to make it happen? thanks for your help! Nina Pastor Dra. Nina Pastor Facultad de Ciencias Universidad Autonoma del Estado de Morelos Av. Universidad 1001 Col. Chamilpa 62210 Cuernavaca. Morelos Mexico tel: (52) (777) 329 70 20 (52) (777) 329 70 00 ext. 3268 fax: (52) (777) 329 70 40 From chemistry-request@server.ccl.net Fri May 24 20:59:16 2002 Received: from sd.accelrys.com ([146.202.0.254]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4P0xG107050 for ; Fri, 24 May 2002 20:59:16 -0400 Received: (from jnauss@localhost) by sd.accelrys.com (8.11.0/8.11.0) id g4P0vwa23440 for chemistry@ccl.net; Fri, 24 May 2002 17:57:59 -0700 From: Jeffrey Nauss Received: from sandmail01.sd.accelrys.com (sandmail01.sd.accelrys.com [172.30.160.90]) by sd.accelrys.com (8.11.0/8.11.0) with ESMTP id g4P0vw723420 for ; Fri, 24 May 2002 17:57:58 -0700 To: chemistry@ccl.net Subject: Accelrys Macromolecular Modeling Workshops in Munich, Germany MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.9a January 7, 2002 Message-ID: Date: Fri, 24 May 2002 17:59:05 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 5.0.9 |November 16, 2001) at 05/24/2002 05:59:09 PM, Serialize complete at 05/24/2002 05:59:09 PM Content-Type: text/plain; charset="us-ascii" Accelrys Inc. will be holding a pair of 2-day workshops at our office in Munich, Germany, in July 2002. On July 2-3, the workshop "Introduction to Life Science Modeling with InsightII" will be offered. This course provides an overview of molecular modeling techniques for life sciences applications in the InsightII graphical user environment. Prior modeling experience is not assumed making this course a great place to start molecular modeling. On July 4-5, the "Homology-Based Protein Design" training will be offered. This workshop is relevant to any of our customers who are interested in predicting protein structure and who would like to make more effective use of modeling in their work. During the two-day workshop, the process of producing a three-dimensional model from an amino acid sequence will be covered step-by-step. Both manual and automatic methodologies will be discussed. Prerequisites for this course are the "Introduction to Life Science Modeling with InsightII" workshop or extensive experience with InsightII. Fees for each 2-day course are Euro 1108 commercial, Euro 831 government, and Euro 609 academic. Registration is on-line at URL http://www.accelrys.com/training/macro/registration.php. Further detailed information about this and other Accelrys training workshops can be found at the Accelrys website (http://www.accelrys.com/training/macro/schedule.html). Please do not hesitate to contact us should you have any questions. Thank you very much. Jeffrey L. Nauss 1-858-799-5555 -- Jeffrey L. Nauss, Ph.D. Manager US Training, Global Bioinformatics and Macromolecular Modeling Training Accelrys Inc. 9685 Scranton Road San Diego, CA 92121-3752 Phone: 858-799-5555 Fax: 858-799-5100 E-mail: jnauss@accelrys.com http://www.accelrys.com/training From chemistry-request@server.ccl.net Sat May 25 06:05:07 2002 Received: from nikias.cc.uoa.gr ([195.134.68.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4PA56119891 for ; Sat, 25 May 2002 06:05:07 -0400 Received: from localhost (jkerkin@localhost) by nikias.cc.uoa.gr (8.9.3/8.9.3) with SMTP id NAA24278 for ; Sat, 25 May 2002 13:05:01 +0300 (EET DST) Date: Sat, 25 May 2002 13:05:01 +0300 (EET DST) From: Ioannis Kerkines To: chemistry@ccl.net Subject: Re: CCL:Semiempirical programs on IR/Raman spectra In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id g4PA57119892 On Fri, 24 May 2002, Tapas Kar wrote: > "The value of pi was first calculated by Budhayana, and he explained > the concept of what is now known as the Pythagorean Theorem. British > scholars have last year (1999) officially published that Budhayan’s > works dates to the 6th Century, which is long before the European > mathematicians." One should be very careful when quoting such allegations regarding such an important entity in mathematics. The "Rhind papyrus" from Ancient Egypt dating back to 2000 BC, contains a problem which shows that pi = 4x(8/9)^2 = 3.16045. The 250 BC value of Archimedes (who comes later than Budhayana if you are referring to the 6th century BC) is pi = 3.1418. Of course, by no means am I trying to underestimate the truly remarkable works of Indian scientists during the years. But the above quotation seems to be very popular among Internet homepages (perform a Google search for "pi Budhayana" to see what I mean). Best regards, Ioannis Kerkines Athens, Greece