From xiang@auriga.rose.brandeis.edu Sat Jul 13 00:13:41 1996 Received: from auriga.rose.brandeis.edu for xiang@auriga.rose.brandeis.edu by www.ccl.net (8.7.5/950822.1) id XAA21731; Fri, 12 Jul 1996 23:35:26 -0400 (EDT) Received: by auriga.rose.brandeis.edu (5.57/Ultrix3.0-C) id AA04689; Fri, 12 Jul 96 23:35:28 -0400 Date: Fri, 12 Jul 96 23:35:28 -0400 From: xiang@auriga.rose.brandeis.edu (Phil Xiang) Message-Id: <9607130335.AA04689@auriga.rose.brandeis.edu> To: CHEMISTRY@www.ccl.net Subject: RE: CCL:bioinformatics group? Dear CCL'ers: I gleaned this from YSN: > #1 Alternative careers in science: Bioinformatics >---------------------------------------------------------------------- > >Date: Wed, 10 Jul 1996 15:04:33 -0400 (EDT) >From: Wendy Yee >wmyee@welchlink.welch.jhu.edu> >To: ysn@crow-t-robot.stanford.edu >Subject: #1 Alternative careers in science: Bioinformatics > >CAREER TRANSITIONS IN BIOINFORMATICS: CHOICES IN A CHANGING FIELD > >Science's Next Wave, a Web site published by American Association for the >Advancement of Science (AAAS) and Science magazine, will be presenting a >feature on new career options in bioinformatics on Friday, July 12. This >Bioinformatics feature is part of our series on alternative careers for >scientists, New Niches. > >The bioinformatics New Niche will provide viewpoints from scientists and >informatics managers at Merck, Immunex, Smith Kline Beecham, among >others. They will discuss: > > -- expanding career choices in industry and federal organizations > > -- the training and experiences that led them to their current > positions > > -- changes they foresee in a young, rapidly expanding field > which can provide lucrative options for scientists seeking > positions in industry > >Science's Next Wave will also be providing descriptions and links for >related resources for scientists contemplating career changes in this >direction. We strongly encourage you to tell your peers and colleagues >about the current and future New Niche features. > >The Bioinformatics New Niche will be active starting on Friday, July 12. >It will remain interactive until September 6. We encourage you to direct >comments and career questions to the participants over the next two >months via the Web site. > > The URL for the Next Wave homepage is http://sci.aaas.org/nextwave/ > To view the bioinformatics feature, click on the "New Niches" >button on the homepage. > >If you would not like to receive e-mail notices about future Next Wave >features which discuss alternative careers for scientists, please let us >know. > >Wendy Yee >Associate Editor >Science's Next Wave > >----------------------------- > Phil Xiang Biophysics,Brandeis University,(617)736-4906 http://www.rose.brandeis.edu:80/users/xiang/ From val@nmr1.ioc.ac.ru Sat Jul 13 09:13:46 1996 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.7.5/950822.1) id IAA22700; Sat, 13 Jul 1996 08:17:12 -0400 (EDT) Received: from [193.233.3.134] (nmr2.ioc.ac.ru [193.233.3.134]) by nmr1.ioc.ac.ru (8.6.12/8.6.9) with SMTP id QAA02074 for ; Sat, 13 Jul 1996 16:17:34 +0400 Date: Sat, 13 Jul 96 16:17:33 +0300 From: "Valentin P. Ananikov" Message-Id: <70066.val@nmr1.ioc.ac.ru> X-Minuet-Version: Minuet1.0_Beta_17A Reply-To: X-POPMail-Charset: IBM 8-Bit To: chemistry@www.ccl.net Subject: ZINDO parameters for Pt ?? Dear Netters, Does anyone know where I can find ZINDO parameters for platinum (if they are) ? Any references concerning with this subject are very welcomed . A lot of thanks in advance. Valentin. Valentin P. Ananikov NMR Centre N.D. Zelinsky Institute of Organic Chemistry Moscow Russia E-mail: val@nmr1.ioc.ac.ru tel : (095) 135 90 94 From vicpaul@ibm.net Sat Jul 13 14:13:49 1996 Received: from smtp-gw01.ny.us.ibm.net for vicpaul@ibm.net by www.ccl.net (8.7.5/950822.1) id OAA23746; Sat, 13 Jul 1996 14:11:55 -0400 (EDT) From: Received: (from uucp@localhost) by smtp-gw01.ny.us.ibm.net (8.6.9/8.6.9) id SAA18444; Sat, 13 Jul 1996 18:11:44 GMT Received: from slip166-72-252-66.nc.us.ibm.net(166.72.252.66) by smtp-gw01.ny.us.ibm.net via smap (V1.3mjr) id smahKAB4o; Sat Jul 13 18:11:00 1996 Received: by slip166-72-252-66.nc.us.ibm.net (IBM OS/2 SENDMAIL VERSION 1.3.14/2.12um) id AA0020; Sat, 13 Jul 96 14:11:59 -0700 Message-Id: <9607132111.AA0020@slip166-72-252-66.nc.us.ibm.net> Mime-Version: 1.0 Date: Sat, 13 Jul 96 14:02:47 +0500 To: "Richard Moss" , "CCL" Reply-To: vicpaul@ibm.net Subject: Re: CCL:3D Lennard-Jones phase diagrams? X-Mailer: Ultimedia Mail/2 Lite, IBM T. J. Watson Research Center Content-Id: <16_61_1_837280967> Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit Richard, You may want to take a look at one of my publications: V.P. Gregory and J.C. Schug, "NPT Monte Carlo Calculation of Isotherms for the Lennard-Jones Fluid", 1994, Molecular Physics, 82, 677. The abstract: The isotherms of the Lennard-Jones fluid have been calculated by NPT Monte Carlo computer simulation. Empirical coefficients were determined for a truncated virial equation of state fitted to our data. Spinodal points were located for each temperature. For reduced temperatures less than 0.90, we succeeded in temporarily isolating clusters during the gas to liquid transition. Density profiles were calculated for clusters at and above the spinodal pressures. The clusters above the spinodal pressure had liquid-like densities at their centers and were identified as critical condensation clusters. The clusters at the spinodal increased in size with temperature and had densities roughly half as dense as the equilibrium liquid at their centers. As you can see, the paper concentrated on the gas-liquid region, but this may be a start. Feel free to contact me if you have any questions or want a copy of our 3D LJ state points. ---------------------------------------------------------------------------- V. Paul Gregory, Ph.D. paul@simulate.chem.vt.edu vicpaul@ibm.net