From chemistry-request@server.ccl.net Mon Jun 5 21:58:35 2000 Received: from yakko.cimav.edu.mx (root@[207.248.161.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA19869 for ; Mon, 5 Jun 2000 21:58:29 -0400 Received: from glossman ([207.248.161.148]) by yakko.cimav.edu.mx (8.9.3/8.9.3) with SMTP id TAA06969 for ; Mon, 5 Jun 2000 19:06:43 -0600 Message-ID: <001701bfcf62$eef15040$94a1f8cf@cimav.edu.mx> From: "Dr. Daniel Glossman" To: "Computational Chemistry List" Subject: hyperpolarizability calculation Date: Mon, 5 Jun 2000 19:57:20 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Dear netters: Where can I find a worked example on the calculation of hyperpolarizabilities (beta) with the ZINDO/S model within HyperChem? Thanks in advance Daniel Glossman **************************************************************************** ******** Dr. Daniel Glossman Mitnik Centro de Investigación en Materiales Avanzados (CIMAV) Departamento de Polímeros Phone: (52) 1 4391151 Miguel de Cervantes 120 FAX: (52) 1 4391112 Complejo Industrial Chihuahua E-mail: glossman@mail.cimav.edu.mx Chihuahua, Chih. 31109 glossman@hotmail.com Mexico **************************************************************************** ******** From chemistry-request@server.ccl.net Tue Jun 6 12:47:17 2000 Received: from anubis.lms.mit.edu (anubis.lms.mit.EDU [18.60.0.150]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA24252 for ; Tue, 6 Jun 2000 12:47:16 -0400 Received: from lms.mit.edu (IDENT:dfgreen@localhost [127.0.0.1]) by anubis.lms.mit.edu (8.9.3/8.9.3) with ESMTP id MAA18380 for ; Tue, 6 Jun 2000 12:46:58 -0400 Sender: dfgreen@anubis.lms.mit.edu Message-ID: <393D2B02.1F126E38@lms.mit.edu> Date: Tue, 06 Jun 2000 12:46:58 -0400 From: "David F. Green" X-Mailer: Mozilla 4.7 [en] (X11; U; Linux 2.2.14-5.0 i586) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Floating point errors with Redhat linux kernel 2.2.14-5.0smp Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I'd just like to warn anyone using RedHat Linux with kernel version 2.2.14-5.0smp (the version which ships with RedHat 6.2). We have discovered that occasional errors in floating point calculations, resulting in a NaN, can occur in random way when using this kernel. Upgrading to 2.2.14-12smp fixes the problem. The problem may be related to occasional system crashes on heavily loaded systems running this version of the kernel reported on the RedHat website. I would strongly suggest that anyone using 2.2.14-5.0smp upgrades to 2.2.14-12smp. If you are running RedHat 6.2, and have not made any updates, you will be using 2.2.14-5.0. If you have anymore questions about this, feel free to email me. -- ************************************************ David F. Green Department of Chemistry Massachusetts Institute of Technology 77 Massachusetts Ave., Rm. 6-133 Cambridge, MA 02139, USA E-mail: dfgreen@lms.mit.edu Phone: (617) 258-6229 Fax: (617) 253-7030 ************************************************ From chemistry-request@server.ccl.net Tue Jun 6 10:30:52 2000 Received: from sundown.cs.cornell.edu (sundown.cs.cornell.edu [128.84.96.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA23555 for ; Tue, 6 Jun 2000 10:30:52 -0400 Received: from fafe.cs.cornell.edu (IDENT:avijit@fafe.cs.cornell.edu [128.84.211.80]) by sundown.cs.cornell.edu (8.9.3/8.9.3/R-3.0) with ESMTP id KAA25435 for ; Tue, 6 Jun 2000 10:30:40 -0400 (EDT) Date: Tue, 6 Jun 2000 10:30:39 -0400 (EDT) From: Avijit Ghosh To: OSC CCL Subject: Cornell Theory Center : Computational Biology Tools Software Release Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The Cornell Theory Center and the National Center of Research Resources for Computational Biology Tools announces a new software release >from the groups of Ron Elber and Harold Scheraga available at: http://www.tc.cornell.edu/reports/NIH/resource/CompBiologyTools The new release includes new software, bug fixes, graphic user interface and on line help (for MOIL), implementation of serial and parallel Window systems, and more. In brief, we now offer programs to study the following: Protein folding (PROTRACT, ANALYZE, ECCPAK), Protein Energetics (PROTARCH, ECCEPAK, MOIL) structure determination (CRYSTALG, LOOPP), and protein dynamics (MOIL) A server is provided that suggests protein families from sequence based on the program LOOPP: http://ser-loopp.tc.cornell.edu/loopp.html We have also included a gallery of movies of proteins in action for your entertainment! : http://www.tc.cornell.edu/reports/NIH/resource/CompBiologyTools/Gallery In addition to the release of the new software, we collect at present responses from users of the previous releases. We shall greatly appreciate pointers to manuscripts that uses any of the software packages that we offer, suggestions for future improvements, complaints, and compliments. We are considering the set-up of a news group and mailing list. Please indicate if you will be interested in using such a list. Please direct your responses to ron@cs.cornell.edu. We are also planning a workshop at November 16 and 17, 2000. The workshop will focus on the applications of the tools we distribute for Windows. The workshop attendance fee is $100. If interested, please e-mail to ron@cs.cornell.edu indicating that you wish to receive furtherinformation on the workshop for Computational Biology Tools. We will provide update on the status of the workshop in a few weeks. Cornell Theory Center NIH NCRR. ---------------------------------------------------------------------------- ----- Prof. Ron Elber Department of Computer Science Cornell University, 5148 Upson Hall, Ithaca NY 14853 phone (607)255-7416 fax (607)255-4428