From Steven.Creve@chem.kuleuven.ac.be Thu Mar 19 06:18:46 1998 Received: from hartree.quantchem.kuleuven.ac.be for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.8.3/950822.1) id FAA09311; Thu, 19 Mar 1998 05:21:06 -0500 (EST) Received: from localhost (steven@localhost) by hartree.quantchem.kuleuven.ac.be (8.8.7/8.8.7) with SMTP id LAA18548 for ; Thu, 19 Mar 1998 11:22:51 +0100 Date: Thu, 19 Mar 1998 11:22:51 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:G:RWF summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, In view of the large interest in the way how to split RWF files from G94, a small summary is appropriate. The problem is that the things in the G94 manual do not correspond to real life. As such, this does not work: %RWF=/directory/,1900MB,/directory2/,1900MB In place, you have to specify the entire filename: %RWF=/dir/file1,1900MB,/dir2/file2/1900MB Some versions of g94 also seem to have trouble with the acronyms KB, MB, GB. For instance: 2GB would not work... I did not ran into these problems myself, but of course that is just a matter of trial and error with your local G94 copy. I hope this helps. Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From ccl@www.ccl.net Sun Mar 15 22:18:05 1998 To: mlist-chemistry@nntp-server.caltech.edu Path: news From: "Richard P. Muller" Newsgroups: mlist.chemistry Subject: Review on Extended Huckel Date: Sun, 15 Mar 1998 18:55:38 +0000 Organization: Caltech Materials and Properties Simulation Center Lines: 8 Message-ID: <350C2431.11B02AEA@wag.caltech.edu> Reply-To: rpm@wag.caltech.edu NNTP-Posting-Host: rpmuller-ppp.caltech.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 4.04 (Macintosh; I; PPC) Can anyone suggest a good (recent) review of Extended Huckel Theory? Thanks, Rick -- Richard P. Muller | rpm@wag.caltech.edu | http://wag.caltech.edu/home/rpm From ccl@www.ccl.net Mon Mar 16 04:28:40 1998 To: CHEMISTRY@ccl.net Subject: Re: CCL:CCL Using Linux References: <199711241322.NAA00205@nirvana.uncor.edu> <34FD91FF.6C619CA3@syr.edu> <199803051316.OAA11450@amiga.chemie.uni-konstanz.de> Mime-Version: 1.0 (generated by tm-edit 7.105) Content-Type: multipart/mixed; boundary="Multipart_Mon_Mar_16_09:49:13_1998-1" Content-Transfer-Encoding: 7bit From: Arne Elofsson Date: 16 Mar 1998 09:49:13 +0100 In-Reply-To: Jochen Buehler's message of Thu, 5 Mar 1998 14:16:51 +0100 Message-ID: Lines: 44 X-Mailer: Gnus v5.4.37/XEmacs 19.15 --Multipart_Mon_Mar_16_09:49:13_1998-1 Content-Type: text/plain; charset=US-ASCII Jochen Buehler writes: > --Multipart_Thu_Mar__5_14:16:51_1998-1 > Content-Type: text/plain; charset=US-ASCII > > Igor J. Barani writes: > > Dear CCL Readers, > > > > I have just recently installed Linux on a DEC Alpha and when I compile > > several programs in fortran on it, they seem to compile to twice the > > size and require 9 times as long to run than on DEC UNIX. Do you have > > any idea why this may be so and how I may be able to speed up the > > processes? Any suggestions would be greatly appreciated. Thank you. > > The standard gcc compiler as shipped with most Linux distributions > is not optimized for Alpha chips. If you want better performance > with fortran code you may want to have a look at egcs > at http://www.cygnus.com/egcs . > Egcs compiled binaries yield much better performance on Alphas. > I guess you know that you can run OSF-binaries that are statically linked (I think even dynamically linked in the 2.1.x development kernel releases). So if you still have one OSF machine (with compilers) you can compile there and run under linux for best performance. arne --Multipart_Mon_Mar_16_09:49:13_1998-1 Content-Type: text/plain; charset=US-ASCII --------------------------------------------------------------------------- The more I use Windows, the more I love Linux --------------------------------------------------------------------------- Arne Elofsson arne@bimbo.biokemi.su.se http://www.biokemi.su.se/~arne/ Tel:+46(0)8-161553 Dept of Biochemistry, Stockholm University Fax:+46(0)8-153679 10691 Stockholm, Sweden --Multipart_Mon_Mar_16_09:49:13_1998-1-- From jochen@uni-duesseldorf.de Tue Mar 17 04:18:22 1998 Received: from bacchus.pc1.uni-duesseldorf.de for jochen@uni-duesseldorf.de by www.ccl.net (8.8.3/950822.1) id EAA23734; Tue, 17 Mar 1998 04:04:16 -0500 (EST) Received: from localhost (jochen@localhost) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id KAA12640; Tue, 17 Mar 1998 10:04:58 +0100 X-Authentication-Warning: bacchus.pc1.uni-duesseldorf.de: jochen owned process doing -bs Date: Tue, 17 Mar 1998 10:04:58 +0100 (CET) From: "Jochen K\"upper" X-Sender: jochen@bacchus.pc1.uni-duesseldorf.de To: chemistry@www.ccl.net Subject: Re: CCL:ASROT Rotational Contour Simulation In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 16 Mar 1998, Darren Andrews wrote: > Does anybody know how to use the rotational contour simulation/fitting > program ASYROT? I have the source code from the CPC archives, but there is > no manual or easily understood input file. The program usage is described in the CPC paper where this program is 'announced' ! > Does anybody know of an alternative program (prefferably for free) that > will do similar things? What do you wanna do ? Jochen ----------------------------------------------------------------------- Jochen K"upper Heinrich-Heine-Universit"at D"usseldorf jochen@uni-duesseldorf.de Institut f"ur Physikalische Chemie I Universit"atsstr. 1, Geb 26.43 Raum 02.29 phone ++49-211-8113681 40225 D"usseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen ----------------------------------------------------------------------- From mathieu@ripault.cea.fr Tue Mar 17 04:18:34 1998 Received: from nenuphar.saclay.cea.fr for mathieu@ripault.cea.fr by www.ccl.net (8.8.3/950822.1) id DAA23621; Tue, 17 Mar 1998 03:24:00 -0500 (EST) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.8.8/CEAnet-relay-4.0.3) with ESMTP id JAA06474 for ; Tue, 17 Mar 1998 09:23:55 +0100 (MET) Received: from cerbere.limeil.cea.fr (cerbere.bruyeres.cea.fr [132.165.76.1]) by muguet.saclay.cea.fr (8.8.8/CEAnet-relay-4.0.3) with SMTP id JAA05800 for ; Tue, 17 Mar 1998 09:23:45 +0100 (MET) Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA11303; Tue, 17 Mar 1998 09:22:05 +0100 Received: from indre.ripault.cea.fr(132.165.32.1) by cerbere via smap id sma011299; Tue Mar 17 09:21:44 1998 Received: from ripault.cea.fr (cher.ripault.cea.fr [132.165.32.3]) by ripault.cea.fr. (8.8.5/8.7.3) with ESMTP id JAA07007 for ; Tue, 17 Mar 1998 09:22:18 +0100 Received: from ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.7/8.8.7) with ESMTP id JAA00747 for ; Tue, 17 Mar 1998 09:22:56 +0100 Sender: mathieu@ripault.cea.fr Message-Id: <350E32DE.606503BD@ripault.cea.fr> Date: Tue, 17 Mar 1998 08:22:55 +0000 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 4.04 [en] (X11; I; Linux 2.0.32 i586) Mime-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: [Fwd: CCL:Digital Unix PDB viewer plugin] Content-Type: multipart/mixed; boundary="------------58FE6BB05702DCAF9B41B65D" This is a multi-part message in MIME format. --------------58FE6BB05702DCAF9B41B65D Content-Type: multipart/alternative; boundary="------------C1B5563F3F9440C0355FF98E" --------------C1B5563F3F9440C0355FF98E Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, While involved so far mostly in estimating organic materials properties from the features of isolated molecules, I consider now carrying out condensed matter simulations in periodic boxes., for solids and liquids as well. However, with regard to non-microcanonic molecular dynamics simulations, some procedures used for equilibration are unclear to me. For instance, in J. Phys. Chem. B 101, 798-808 (1997) Sorescu, Rice and Thompson did simulations of a molecular crystal in 3 stages, which are, according to my understanding of the paper : 1. NVT simulation (4 ps) 2. NVE simulation (6 ps) 3. NPT simulation (10 ps) for each T, at P=0 with velocities scaling for the first 4 ps and averages recording for the 6 last ps. Were I to record averages in the NPT ensemble, I would naively have first equilibrated the system through NPT simulations, then I would have computed NVE trajectories to estimate averages. I think I need some advice to understand how to perform non-NVE simulations. Here are related questions : * In the abovementionned paper, averages are recordes from NPT trajectories, without velocities scaling. Therefore, how is temperature constrained ? No mention is made in the paper of any thermostat such as Nose's. * On the other hand, it is not clear to me whether it is meaningful to record averages when the equations of motion are not strictly Newton's, i.e. not in the microcanonical ensemble. For instance in the NVT ensemble it is intuitive that the average could in principle be obtained over a set of NVE trajectories with the energy E sampled in the canonical ensemble according to the temperature T. However, it is not so clear whether it is meaningful to record averages from trajectories derived from Nose's equations, for instance... Thanks to anybody which could enlight me on these subjects. Regards -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 --------------C1B5563F3F9440C0355FF98E Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all,

While involved so far mostly in estimating organic materials properties from the features of isolated molecules, I consider now carrying out condensed matter simulations in periodic boxes., for solids and liquids as well.
However, with regard to non-microcanonic molecular dynamics simulations, some procedures used for equilibration are unclear to me.

For instance, in J. Phys. Chem. B 101, 798-808 (1997) Sorescu, Rice and Thompson did simulations of a molecular crystal in 3 stages, which are, according to my understanding of the paper :
   1. NVT simulation (4 ps)
   2. NVE simulation (6 ps)
   3. NPT simulation (10 ps) for each T, at P=0 with velocities scaling for the first 4 ps and averages    recording for the 6 last ps.

Were I to record averages in the NPT ensemble, I would naively have first equilibrated the system through NPT simulations, then I would have computed NVE trajectories to estimate averages.
I think I need some advice to understand how to perform non-NVE simulations.

Here are related questions :
* In the abovementionned paper, averages are recordes from NPT trajectories, without velocities scaling. Therefore, how is temperature constrained ? No mention is made in the paper of any thermostat such as Nose's.
* On the other hand, it is not clear to me whether it is meaningful to record averages when the equations of motion are not strictly Newton's, i.e. not in the microcanonical ensemble. For instance in the NVT ensemble it is intuitive that the average could in principle be obtained over a set of NVE trajectories with the energy E sampled in the canonical ensemble according to the temperature T. However, it is not so clear whether it is meaningful to record averages from trajectories derived from Nose's equations, for instance...
Thanks to anybody which could enlight me on these subjects.
Regards 

-- 
Didier MATHIEU
CEA - Le Ripault, BP 16
37260 Monts (France)
Tel. 33(0)2.47.34.41.85
  --------------C1B5563F3F9440C0355FF98E-- --------------58FE6BB05702DCAF9B41B65D Content-Type: message/rfc822 Content-Transfer-Encoding: 7bit Content-Disposition: inline Return-Path: chemistry-request@www.ccl.net Received: from cerbere.limeil.cea.fr (cerbere-e77.bruyeres.cea.fr [132.165.77.3]) by ripault.cea.fr. (8.8.5/8.7.3) with SMTP id BAA04834; Tue, 17 Mar 1998 01:34:05 +0100 Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA08409; Tue, 17 Mar 1998 01:33:30 +0100 Errors-To: ccl@www.ccl.net Received: from muguet.saclay.cea.fr(132.166.192.6) by cerbere via smap id sma008403; Tue Mar 17 01:33:14 1998 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by muguet.saclay.cea.fr (8.8.8/CEAnet-relay-4.0.3) with ESMTP id BAA05621 ; Tue, 17 Mar 1998 01:34:52 +0100 (MET) Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by nenuphar.saclay.cea.fr (8.8.8/CEAnet-relay-4.0.3) with ESMTP id BAA12865 ; Tue, 17 Mar 1998 01:34:51 +0100 (MET) Received: for chemistry-request@www.ccl.net by www.ccl.net (8.8.3/950822.1) id TAA21698; Mon, 16 Mar 1998 19:23:25 -0500 (EST) X-Authentication-Warning: www.ccl.net: mail set sender to chemistry-request@www.ccl.net using -f Received: from gatekeeper4.monsanto.com for tj@eecs.uic.edu by www.ccl.net (8.8.3/950822.1) id SAA21577; Mon, 16 Mar 1998 18:35:49 -0500 (EST) Received: by gatekeeper4.monsanto.com; id RAA16476; Mon, 16 Mar 1998 17:35:49 -0600 Received: from ddpc3.monsanto.com(137.35.8.13) by gatekeeper4.monsanto.com via smap (3.2) id xma016350; Mon, 16 Mar 98 17:35:27 -0600 Message-Id: <350DB77A.2B21@eecs.uic.edu> Date: Mon, 16 Mar 1998 17:36:27 -0600 From: "TJ O'Donnell" Reply-To: tj@eecs.uic.edu X-Mailer: Mozilla 3.01 (Win95; I) To: Brian Beck Cc: CHEMISTRY@www.ccl.net Subject: CCL:Digital Unix PDB viewer plugin References: <9803161558.AA29376@Ba.Chem.UH.EDU> Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk X-Caution: User has inserted an Explicit Reply-To Brian Beck wrote: > > Does anyone know of a PDB (or other molecular format) viewer > PLUGIN for netscape that will work with Digital Unix on a > DEC Alpha? > > I can use a helper application for straight links to PDB > files, but the tags trip me up, and most chem > related web pages (including my own) with links to pdb files > use tags. > > -Brian I bet is tripping you up because you need to configure your web server to recognize .pdb (or whatever) files and serve them up with the appropriate mime type. If you can't reconfigure your server, you can use a cgi program to produce the "Content-type: chemical/x-pdb" mime type (or whichever mime type you want to associate with your molecular structure files). TJ O'Donnell tj@eecs.uic.edu http://www.eecs.uic.edu/~tj -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: tj@eecs.uic.edu -- Original Sender From: Address: tj@eecs.uic.edu CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html --------------58FE6BB05702DCAF9B41B65D-- From iguana@one.net Tue Mar 17 12:18:26 1998 Received: from mail1.one.net for iguana@one.net by www.ccl.net (8.8.3/950822.1) id LAA25865; Tue, 17 Mar 1998 11:20:11 -0500 (EST) Received: from shell.one.net ([206.112.192.106] EHLO shell.one.net ident: IDENT-NOT-QUERIED [port 17936]) by mail.one.net with ESMTP id <13281-29278>; Tue, 17 Mar 1998 11:20:09 -0500 Received: from localhost (iguana@localhost) by shell.one.net (8.8.7/AD2000) with SMTP id LAA22980 for ; Tue, 17 Mar 1998 11:20:06 -0500 X-Authentication-Warning: shell.one.net: iguana owned process doing -bs Date: Tue, 17 Mar 1998 11:20:06 -0500 (EST) From: Ray Crawford To: chemistry@www.ccl.net Subject: Cool demos for kids... In-Reply-To: <350E6D6E.41C6@mousy.chemie.unibas.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII All, I would appreciate your help in trying to figure out some cool demos to do for a group of college students (chem clubs)... If posed with a similar situation, what kinda things do you think you would do? We have access to Spartan, Sybyl, Cerius II and Quanta... Any help would be greatly appreciated. Thanks, Ray Crawford From heather@tripos.com Tue Mar 17 13:18:26 1998 Received: from gatekeeper.tripos.com for heather@tripos.com by www.ccl.net (8.8.3/950822.1) id MAA26231; Tue, 17 Mar 1998 12:26:20 -0500 (EST) Received: (from uucp@localhost) by gatekeeper.tripos.com (SMI-8.6/8.6.12) id LAA13290 for <@firewall.tripos.com:chemistry@www.ccl.net>; Tue, 17 Mar 1998 11:25:14 -0600 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (4.0a) id xma013242; Tue, 17 Mar 98 11:24:15 -0600 Received: from tripos.com by elara via ESMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI.AUTO) for id LAA27825; Tue, 17 Mar 1998 11:24:30 -0600 Message-ID: <350EAF9F.995ED1C@tripos.com> Date: Tue, 17 Mar 1998 11:15:11 -0600 From: Heather Hunter Reply-To: heather@tripos.com Organization: Tripos, Inc. X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Tripos Worldwide User Meeting Schedule Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Good Morning, I am please to announce the schedule for the upcoming Tripos User Meetings. United Kingdom This meeting will be hosted on April 23rd & 24th at the Bath Spa Hotel, England Our chairman will be Dr. Howard Broughton from Merck Sharp & Dohme. For additional information please contact Lilian Shields in our UK office at 44 1908 507333 or email lilian@tripos.co.uk France/Southern Europe This meeting will be hosted on April 28th & 29th at Jouveinal Dr. Roger Wrigglesworth and Dr. Raza Andrianjara are this years chairmen. For additional information please contact Fenella Fitzpatrick in our French office at 33 1 46 11 4444 or email fenella@tripos.fr United States This meeting will be hosted on May 18th & 19th at the Somerset Marriott Hotel in Somerset, New Jersey. Our chairman will be Dr. Bill Harte from Bristol Myers Squibb. For additional information please contact Jamie Heritage in our US office at (314) 647-1099 or email jamieh@tripos.com Our German and Asia Meetings will be scheduled later this fall. We hope to see you there! If I can provide any additional information, please feel free to contact me. Thank you for your time. Heather Heather Hunter Product Marketing Specialist Tripos Inc. 1699 South Hanley Road, St. Louis. MO 63144 (314) 647-1099 Phone (314) 647-9241 Fax heather@tripos.com From beck@Ba.chem.uh.edu Tue Mar 17 13:18:36 1998 Received: from Post-Office.UH.EDU for beck@Ba.chem.uh.edu by www.ccl.net (8.8.3/950822.1) id MAA26258; Tue, 17 Mar 1998 12:29:47 -0500 (EST) Received: from Ba.Chem.UH.EDU by Post-Office.UH.EDU (PMDF V5.1-10 #18580) with SMTP id <01IURS3XXK2K0005NO@Post-Office.UH.EDU> for CHEMISTRY@www.ccl.net; Tue, 17 Mar 1998 11:29:43 CST Received: by Ba.Chem.UH.EDU (5.65v4.0/1.1.10.5/20Jan97-0426AM) id AA01632; Tue, 17 Mar 1998 11:29:42 -0600 Date: Tue, 17 Mar 1998 11:29:42 -0600 (CST) From: Brian Beck Subject: Re: CCL:Digital Unix PDB viewer plugin In-reply-to: <350E88DE.41C6@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net (Computational Chemistry List) Cc: smb@smb.chem.niu.edu (Steven Bachrach) Message-id: <9803171729.AA01632@Ba.Chem.UH.EDU> MIME-version: 1.0 X-Mailer: ELM [version 2.4 PL24] Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit Steven Bachrach wrote: > > No, I don't think this is the problem. Since Brian has created pages > with the EMBED tag before and obviously gotten them to work, the MIME > tage is set properly. The real probelm here is, as Brain mentioned, a > lack of a plugin for the DEC machine. Yes... this is what I meant. Thanks for clarifying. (BTW, my server DOESN'T have the appropriate mime types, but I use to get around that.) >[deleted: synopsis=use multiple pages] I was hoping to avoid that, but will if I have to. That doesn't help me with other's pages though. > > An alternative is to use a java utility to display your molecules. I > recommend ChemSymphony (http://www.cherwell.com/)for this. > This does seem to be the best compromise for the pages I serve, but unfortunately does little to help me with other's pages. I was hoping someone could provide a suggestion with how to access the tagged files using my DEC Alpha/DGUX netscape. -Brian -- ============================================================== | Brian W. Beck |E-mail Address: beck@uh.edu | | Dept. Chemistry | | | Univ. of Houston |URL: | | 220 Fleming |http://www.chem.uh.edu/www/pettitt/beck | | Houston, TX, USA |VOICE (713) 743-3264 | | 77204-5641 |FAX (713) 743-2709 | ============================================================== From bruce@nmr.utmb.edu Tue Mar 17 13:18:44 1998 Received: from morass.utmb.edu for bruce@nmr.utmb.edu by www.ccl.net (8.8.3/950822.1) id MAA26283; Tue, 17 Mar 1998 12:31:41 -0500 (EST) Received: from nmr.utmb.edu (localhost [127.0.0.1]) by morass.utmb.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id LAA17637; Tue, 17 Mar 1998 11:35:14 -0600 Sender: bruce@nmr.utmb.edu Message-ID: <350EB451.A124067C@nmr.utmb.edu> Date: Tue, 17 Mar 1998 11:35:13 -0600 From: Bruce Luxon Reply-To: bruce@nmr.utmb.edu Organization: Sealy Center for Structural Biology X-Mailer: Mozilla 4.04 [en] (X11; I; IRIX64 6.4 IP30) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Structural Biology Symposium Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit THE THIRD ANNUAL STRUCTURAL BIOLOGY SYMPOSIUM University of Texas Medical Branch at Galveston April 3-5, 1998 Dear Colleague: I would like to invite you and your colleagues to participate in The Third Annual Structural Biology Symposium organized by the Sealy Center for Structural Biology and the Department of Human Biological Chemistry and Genetics of the University of Texas Medical Branch at Galveston, Texas. The meeting will start on Friday afternoon at 4:00 p.m., April 3, 1998 and ends on Sunday at noon, April 5, 1998. Note that there is NO REGISTRATION FEE for this symposium. The speakers at the symposium are distinguished researchers in the field of Structural Biology. Dr. Wayne A. Hendrickson Columbia University, New York, NY "Structural Biology of the HIV Envelope Glycoprotein gp120" Dr. Wah Chiu Baylor College of Medicine, Houston "Scaffolding-Assisted Assembly Mechanism in Herpesvirus Capsid" Dr. Michael Rossmann Purdue University "Interaction of Rhinoviruses With Their Cellular Receptors" Dr. Juli Feigon University of California Los Angeles "New Views on Nucleic Acid Folding from Structures of Small RNA's" Dr. Michael Summers University of Maryland Baltimore County "NMR Studies of HIV-1 Gag Proteins and Gag-Genome Recognition" Dr. Michael Hecht University of Princeton "De Novo Proteins from Designed Combinatorial Libraries" Dr. Susan S. Taylor University of California San Diego "cAMP-Dependent Protein Kinase: Structural Basis for Function, Regulation and Subcellular Localization" Dr. Homme W. Hellinga Duke University Medical Center "Rational Design of Protein Function" Dr. D. Wayne Bolen University of Texas Medical Branch "Protein Folding in Organisms Adapted to Environmental Stresses: The Medium is the Message" Dr. John Kuriyan The Rockefeller University "The Regulation of Src-Family Tyrosine Kinases" Dr. Vincent J. Hilser University of Texas Medical Branch "Viewing Proteins as Ensembles" Specific information regarding registration, poster session and hotel reservations is available at http://www.scsb.utmb.edu/symposium/symp98.html. Please forward the information to other appropriate individuals in your department. On behalf of the co-chairs, Profs. James Lee and Robert Fox and the organizing committee I look forward to your participation. Bruce Luxon THE THIRD ANNUAL STRUCTURAL BIOLOGY SYMPOSIUM April 3-5, 1998 Sealy Center for Structural Biology Department of Human Biological Chemistry & Genetics University of Texas Medical Branch at Galveston REGISTRATION No registration fee. See registration form (WEB site) RECEPTION, LUNCH AND BANQUET Reception on Friday, April 3, is open to everyone. Participant of lunch and banquet, please send a check for $65. Participant of lunch, please send a check for $10. Payable to: UTMB-SCSB (subject to availability) POSTER SESSION Submit abstract by Friday, March 27, 1998. The abstract should fit on one page with one inch margin on all sides. A space of 4_ x 6_ has been allocated for each poster presentation. HOTEL RESERVATION A block of rooms has been reserved for attendees at the beachfront Hotel Galvez. Rate: $89 Single/Double $99 Triple $109 Quadruple (with availability) Call 1-800-392-4285 Registration form may be obtained from: Structural Biology Symposium Shirley Broz Department of Human Biological Chemistry & Genetics University of Texas Medical Branch at Galveston 5.138 Medical Research Building Galveston, TX 77555-1055 Phone: (409) 772-2281 FAX: (409) 772-4298 E-mail: sbroz@utmb.edu -- =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Bruce A. Luxon, Ph.D Associate Professor Sealy Center for Structural Biology Dept. of Human Biological Chemistry & Genetics University of Texas Medical Branch Galveston, TX 77555-1157 (409)747-6802; Fax (409)747-6850 http://www.hbcg.utmb.edu/ http://www.nmr.utmb.edu/ mailto:bruce@nmr.utmb.edu =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From lsteffen@FAIR1.FAIRFIELD.EDU Tue Mar 17 18:18:28 1998 Received: from FAIR1.FAIRFIELD.EDU for lsteffen@FAIR1.FAIRFIELD.EDU by www.ccl.net (8.8.3/950822.1) id RAA28559; Tue, 17 Mar 1998 17:52:50 -0500 (EST) Received: from [192.160.243.52] (192.160.243.52) by FAIR1.FAIRFIELD.EDU (PMDF V5.0-6 #22272) id <01IUS5DQX63K004A8X@FAIR1.FAIRFIELD.EDU> for chemistry@www.ccl.net; Tue, 17 Mar 1998 17:50:14 -0400 (EDT) Date: Tue, 17 Mar 1998 17:59:28 -0500 From: lsteffen@FAIR1.FAIRFIELD.EDU (L. Kraig Steffen) To: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT The Wavefunction Molecular Modeling Workshops are back... (with apolegies to those who are also on the CUR listserve for the duplication) I would like to invite faculty and others interested in molecular modeling to participate in a one day intensive workshop on the use of molecular modeling in the classroom. Fairfield University will be sponsoring a workshop on the 29th of April in the Trumbull Marriott, Trumbull CT. (Just down the road from New Haven.) Workshops are also scheduled for April 28th in NYC and April 30th in Amherst MA. See the Wavefunction Schedule for information on a workshop near you at: http://www.wavefun.com/education/workshops/workshops_UMM/workshop_UMM.html for more information. Here is a description of the workshop to be held on the 29th. Dear Colleague, You are invited to participate in a workshop titled "Molecular Modeling in the Undergraduate Curriculum" hosted by Fairfield University on April 29th, 1998. The workshop is presented by Dr. Alan J. Shusterman, Professor of Chemistry, Reed College, and features Wavefunction's molecular modeling software packages SPARTAN, PCSPARTAN Plus, and MacSPARTAN Plus. The presentation provides a brief introduction to molecular modeling and focuses on ways that molecular modeling can enhance undergraduate chemistry education. No prior experience with molecular modeling is assumed. Many examples are from organic chemistry but participants from all areas are welcome. The Workshop: * Introduces molecular modeling * illustrates use and interpretation of graphical models * provides sample lecture and laboratory materials and student problems * allows ample time for hands-on exploration You will receive: * A copy of the workshop lecture notes * A desk copy of The Molecular Modeling Workbook for Organic Chemistry * MacSPARTAN or PCSPARTAN Tutorial Schedule: 8:30-9:00 Registration (coffee and light refreshments) 9:00-12:00 Interactive lecture and demonstrations 12:00-1:00 Lunch 1:00-3:00 Laboratory session and discussion opportunities Facilities: MacSPARTAN will be running on our portable laboratory of laptop computers generously provided by AppleComputer specifically for the workshop. Registration: The workshop fee is $50. This includes a continental breakfast, lunch, all lecture materials, and parking arrangements. Enrollment is limited to 22 participants. A registration form is attached and is due to Wavefunction by April 15th. Please contact Scott Scheer at Wavefunction to Register Scott Scheer, Marketing associate, Educational Projects Wavefunction 18401 Von Karman Ave., Suite 370, Irvine, CA 92612, USA Phone: (714) 955-2120 Fax: (714) 955-2118 scott@wavefun.com Location: Trumbull Marriot 180 Hawley Lane Trumbull CT 203 378 1400 (At the Junction of the Merritt Parkway and CT route 8) Please share this information with any colleagues who may be interested. Please feel free to contact me or Wavefunction for additional information. Sincerely, L. Kraig Steffen Assistant Professor of Chemistry Fairfield University Fairfield CT 06430 203 254 4000 x 2254 lsteffen@fair1.fairfield.edu L. Kraig Steffen Assistant Professor of Chemistry Fairfield University, Fairfield CT 06430 203 254 4000 x 2254 fax: 203 254 4034 email: lsteffen@fair1.fairfield.edu www: http://192.160.244.139/chem/steffen.html From yubofan@guomai.sh.cn Tue Mar 17 23:18:31 1998 Received: from guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id WAA29621; Tue, 17 Mar 1998 22:58:20 -0500 (EST) Received: from guomai.sh.cn ([202.96.228.1]) by guomai.sh.cn (8.8.8/8.8.8) with ESMTP id LAA24713 for ; Wed, 18 Mar 1998 11:55:47 +0800 (CST) Message-ID: <350F4542.E77B50C9@guomai.sh.cn> Date: Wed, 18 Mar 1998 11:53:39 +0800 From: Yubo Fan Reply-To: yubofan@guomai.sh.cn Organization: Department of Chemistry, Fudan University X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: How to get BSSE datas? Content-Type: multipart/alternative; boundary="------------FEE45F8AF7118CC9BA55F651" --------------FEE45F8AF7118CC9BA55F651 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone: I have met many datas of BSSE in articles on quantum calculations. Please tell me how to calculate to get BSSE or to get directly from references. Thank you very much. I am a beginer of ab initio. With best wishes Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab yubofan@fudan.edu.cn The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= --------------FEE45F8AF7118CC9BA55F651 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone:

I have met many datas of BSSE in articles on quantum calculations. Please tell me how to calculate to get BSSE or to get directly from references. Thank you very much. I am a beginer of ab initio.

With best wishes

Y. Fan

--
=============================================================
Yubo Fan                         Email: yubofan@guomai.sh.cn
Organic Synthesis Lab                   yubofan@fudan.edu.cn
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
Shanghai, 200433
P. R. China
=============================================================
  --------------FEE45F8AF7118CC9BA55F651-- From tvd@msi.com Wed Mar 18 17:18:40 1998 Received: from bioc1.msi.com for tvd@msi.com by www.ccl.net (8.8.3/950822.1) id QAA05447; Wed, 18 Mar 1998 16:35:05 -0500 (EST) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA19152; Wed, 18 Mar 98 13:34:36 -0800 Received: from biff.msi.com(146.202.0.225) by bioc1.msi.com via smap (V2.0) id xma019149; Wed, 18 Mar 98 13:34:13 -0800 Received: from win95-pc.msi.com by biff.biosym.com (4.1/SMI-4.1) id AA18537; Wed, 18 Mar 98 13:32:39 PST Message-Id: <3.0.32.19980318133600.00a38aa8@146.202.0.225> X-Sender: tvd@146.202.0.225 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Wed, 18 Mar 1998 13:36:01 +0000 To: CHEMISTRY@www.ccl.net From: Ton van Daelen Subject: MSI Web development seminar, ACS Dallas Mime-Version: 1.0 Content-Type: text/enriched; charset="us-ascii" Hi there - Molecular Simulations, Inc. (MSI) is organizing two Web development seminars at the ACS in Dallas. The following announcement outlines the material covered by these seminars. To register, visit the ACS web site (www.acs.org), or if the registration deadline has passed, please register by email with Cindy Dudy at MSI (cxd@msi.com). Regards Ton Deploying Modeling Applications through the World Wide Web ACS Dallas Rm A236, Dallas Convention Center Tuesday March 31, 9:30-11:00 Wednesday April 1, 1:00-2:30 As the World Wide Web has taken hold, browser based client-server architecture is emerging as the new standard computing environment. Through significant investment in its WebLab(TM) initiative, MSI stands as a leader in developing interactive Java based applications. The result is widespread access to validated server technology through a straightforward, interactive browser based interface from your desktop computer. The first of MSI's WebLab products, MedChem(TM) and Gene Explorer(TM), provide comprehensive computational solutions for all pharmaceutical researchers. These exciting products were created using MSI's internal WebLab development environment, now sold as a commercial product, C2.WebBuilder. C2.WebBuilder provides all the necessary client and server components for creating Web-based applications. With C2.WebBuilder the developer can design an intuitive browser interface and make any in-house, third party, or MSI server application available to anyone using any computer on the corporate intranet. The C2.WebBuilder toolkit employs a GUI building tool for manipulating Java bean components from libraries provided by MSI and other vendors. Because of the building tool's graphical nature, only minimal knowledge of Java is required to rapidly combine components and build high quality computational instruments. To ensure compatibility with third party providers, the toolkit also includes tools that facilitate incorporation of CORBA compliant server and client components within WebLab. Ton van Daelen, Ph.D. Product Manager Software Developer's Kit __o E: tvd@msi.com _`\<<,_ Molecular Simulations, Inc P: -1-619-546-5329 (*)/ (*) 9685 Scranton Road F: -1-619-458-0136 /\/\/\/\/\/\ San Diego, CA 92121 W: http://www.msi.com - Check out What's New in SDK on the SDK web pages at http://www.msi.com/support/sdk/ - A free Cerius2 interface to the program GRID is now available. Download it from the SDK website