From chemistry-request@ccl.net Wed May 4 10:17:59 2005 Received: from rly05e.srv.mailcontrol.com (cluster-e.mailcontrol.com [217.79.216.190]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j44EHr29020674 for ; Wed, 4 May 2005 10:17:54 -0400 Received: from sandmail01.sd.accelrys.com (rrcs-67-52-158-62.west.biz.rr.com [67.52.158.62]) by rly05e.srv.mailcontrol.com (MailControl) with ESMTP id j44DD5BG010479 for ; Wed, 4 May 2005 14:13:05 +0100 Importance: Normal X-Priority: 3 (Normal) Expiry-Date: Thu, 30 Jun 2005 -1:-1:-1 +0000 Reply-To: workshops (a) accelrys.com To: CHEMISTRY (a) ccl.net Subject: CCL: Accelrys Customer Training for June MIME-Version: 1.0 Sensitivity: X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Wed, 4 May 2005 06:12:55 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 05/04/2005 06:12:56 AM, Serialize complete at 05/04/2005 06:12:56 AM Content-Type: text/plain; charset="US-ASCII" X-Scanned-By: MailControl A-05-00-20 (www.mailcontrol.com) X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_RCVD_HELO autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Accelrys Inc. are holding the following training workshops during June. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs for the scheduled workshops are $600 per day for commercial, $520 per day for government and $380 per day for academic. For the on-line presentations, the price is $175 per three hour session for all customers. CHEMINFORMATICS Accord Chemistry SDK 28-29 June Burlington, MA For course details and registration see: http://www.accelrys.com/training/cheminf/schedule.html MODELING Solvation Models in CHARMm 13 June (1pm PDT, 2100 GMT) Online Solvation Models in CHARMm 14 June (7am PDT, 1500 GMT) Online For course details and registration see: http://www.accelrys.com/training/macro/schedule.html RDD Introduction to Cerius2 for Life Sciences 14-15 June Burlington, MA Small Molecule and Drug Design 16-17 June Burlington, MA Library Design and Analysis 20-21 June Burlington, MA Pharmacophore Generation with Catalyst 22-23 June Burlington, MA For course details and registration see: http://www.accelrys.com/training/rdd/schedule.html MATERIAL SCIENCE Introduction to MS Modeling 22 June Paris, France Introduction to Crystal Modeling 23-24 June Paris, France Introduction to MS Modeling 27 June Paris, France Introduction to Polymer Modeling 28-29 June Paris, France Introduction to Quantum Mechanics Modeling 30 June - 1 July Paris, France For course details and registration see: http://www.accelrys.com/training/matsci/schedule.html Questions regarding scheduling and content should be directed to workshops (a) accelrys.com -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training From chemistry-request@ccl.net Wed May 4 08:54:21 2005 Received: from TheWorld.com (pcls4.std.com [192.74.137.84]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j44CsH6u015903 for ; Wed, 4 May 2005 08:54:17 -0400 Received: from shell.TheWorld.com (shell04.theworld.com [192.74.137.74]) by TheWorld.com (8.12.8p1/8.12.8) with ESMTP id j44CsEae013510 for ; Wed, 4 May 2005 08:54:16 -0400 Received: (from websrvr@localhost) by shell.TheWorld.com (8.9.3/8.9.3) id IAA2559357; Wed, 4 May 2005 08:54:13 -0400 (EDT) From: jle ~~ TheWorld.com X-Authentication-Warning: shell04.TheWorld.com: websrvr set sender to jle ~~ TheWorld.com using -f Received: from 130.36.95.102 (SquirrelMail authenticated user jle) by www.TheWorld.com with HTTP; Wed, 4 May 2005 08:54:13 -0400 (EDT) Message-ID: <64295.130.36.95.102.1115211253.squirrel ~~ www.TheWorld.com> Date: Wed, 4 May 2005 08:54:13 -0400 (EDT) Subject: non-chemistry technology question To: chemistry ~~ ccl.net User-Agent: SquirrelMail/1.4.2 MIME-Version: 1.0 Content-Type: text/plain;charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Priority: 3 Importance: Normal X-Complaints-To: The World : www.TheWorld.com X-Spam-Status: No, score=1.6 required=5.0 tests=DNS_FROM_RFC_POST, FORGED_RCVD_HELO,NO_REAL_NAME autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Sorry to "borrow" CCL's bandwidth, but I figure people in the audience might know the answer to my question... Is there a PocketPC solution which can do the following: 1) Surf the internet via WiFi, with a browser which is useable by those with normal to aging vision. 2) Download pictures via USB cable from a digital camera, or accept an SD/CF reader via USB so that pictures on one memory chip can be copied to another. 3) Connect with typical presentation hardware, so that talks can be presented from the PocketPC (omitting the need of a laptop). 4) Work with a Mac, transferring files, etc. Pointers and/or personal experience welcome! Thanks in advance! Joe Leonard jle ~~ theworld.com From chemistry-request@ccl.net Wed May 4 14:46:39 2005 Received: from smtp2.server.rpi.edu (smtp2.server.rpi.edu [128.113.2.2]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j44IkZCr005165 for ccl.net>; Wed, 4 May 2005 14:46:36 -0400 Received: from smtp2.server.rpi.edu (localhost.localdomain [127.0.0.1]) by smtp2.server.rpi.edu (8.13.0/8.13.0) with ESMTP id j44IkT6l000951; Wed, 4 May 2005 14:46:30 -0400 Received: (from defang@localhost) by smtp2.server.rpi.edu (8.13.0/8.13.0/Submit) id j44IisMv032494; Wed, 4 May 2005 14:44:54 -0400 Received: from rpi.edu (methionine-46.dynamic2.rpi.edu [128.113.189.55]) by smtp2.server.rpi.edu (envelope-sender rpi.edu>) (MIMEDefang) with ESMTP id j44Iiq50032486; Wed, 04 May 2005 14:44:54 -0400 (EDT) Message-ID: <42791824.2050507 <> rpi.edu> Date: Wed, 04 May 2005 14:44:52 -0400 From: Curt Breneman rpi.edu> User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry <> ccl.net, "Pam Newton" chemcomp.com> Subject: CCG Excellence Award Winners - ACS Washington, D.C. Fall 2005. Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-CanItPRO-Stream: default X-RPI-SA-Score: undef - spam-scanning disabled X-Scanned-By: CanIt (www . canit . ca) on 128.113.2.2 X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear Chemistry Community, It is my distinct pleasure to announce that the following individuals have been selected by a panel of experts to receive ACS COMP Division's CCG Excellence Awards during a special ceremony at the Fall 2005 ACS National Meeting in Washington, D.C. These awards are co-sponsored by the Chemical Computing Group and the ACS COMP Division to increase graduate student participation in ACS National meetings. Please join us at the awards ceremony to honor these recipients: (presented in no particular order) Jason DeChancie (UCLA - Prof. Ken Houk) Nick Wright (University of Illinois, Urbana - Prof. Nancy Makri) Barun Bhhatarai (Clarkson University - Prof. Rahni Garg) Manoj Athawale (RPI Chemical Engineering - Prof. Shekhar Garde) Christopher Harrison (Notre Dame - Prof. Olaf Wiest) Kun Song (SUNY Stony Brook - Prof. Carlos Simmerling) Elaine Chan (University of Michigan - Prof. Sharon Glotzer) Jeremy Moix (Georgia Tech - Prof. Rigoberto Hernandez) Jun Cui (University of Pittsburgh - Prof. Ken Jordan) Ben Mintz (University of North Texas - Prof. Angela Wilson) Sincerely, Prof. Curt M. Breneman RPI Department of Chemistry and Chemical Biology COMP Division Treasurer From chemistry-request@ccl.net Wed May 4 11:36:38 2005 Received: from up.univ-mrs.fr (mailup.univ-mrs.fr [147.94.113.16]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j44FaYi6026718 for ccl.net>; Wed, 4 May 2005 11:36:34 -0400 Received: from localhost (localhost [127.0.0.1]) by up.univ-mrs.fr (Postfix) with ESMTP id F38FC370EB9 for ccl.net>; Wed, 4 May 2005 16:32:31 +0200 (CEST) Received: from up.univ-mrs.fr ([127.0.0.1]) by localhost (mailup.univ-mrs.fr [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 391635-02 for ccl.net>; Wed, 4 May 2005 16:32:31 +0200 (CEST) Received: from [147.94.185.160] (unknown [147.94.185.160]) by up.univ-mrs.fr (Postfix) with ESMTP id 666AC2BC87F for ccl.net>; Wed, 4 May 2005 16:32:31 +0200 (CEST) Message-ID: <4278DD06.2090302 <> up.univ-mrs.fr> Date: Wed, 04 May 2005 16:32:38 +0200 From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= up.univ-mrs.fr> Organization: LCTMM User-Agent: Mozilla Thunderbird 1.0.2 (X11/20050317) X-Accept-Language: fr, en MIME-Version: 1.0 To: CCL posting ccl.net> Subject: Viewing diffuse orbitals Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Virus-Scanned: by amavisd-new at up.univ-mrs.fr X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear ccl, I am looking for an orbital viewer, with special interest on very diffuse functions, actually Rydberg-type orbitals obtained from a molcas job. I just tried molden, without luck. Maybe I am missing a trick with molden, but I don't believe that there exists a zoom in molden's orbital mode. -- *********** Dr. Nicolas Ferre' *********** Laboratoire de Chimie Theorique et de Modelisation Moleculaire UMR 6517 - CNRS Universites Aix-Marseille Case 521 Centre de Saint-Jerome 13397 - Marseille Cedex 20, France Tel : (+33)4.91.28.27.33 Fax : (+33)4.91.28.87.58 http://www.up.univ-mrs.fr/wsrep/ctheo/lctmm.html *************************************************************** From chemistry-request@ccl.net Wed May 4 15:00:30 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j44J0Sj3006192 for ; Wed, 4 May 2005 15:00:28 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j44J0Sel006191 for chemistry * ccl.net; Wed, 4 May 2005 15:00:28 -0400 Date: Wed, 4 May 2005 15:00:28 -0400 Message-Id: <200505041900.j44J0Sel006191 * server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request * ccl.net using -f From: "Mike, K, Gilson" To: chemistry * ccl.net X-Web-Message-Number: 050504145821-6072 Subject: W:Compounds from Support Vector Machine paper available for download X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear Colleagues, In response to a request, Rob Jorissen and I are providing SDfiles with the test and training sets of compounds from our recent paper regarding the use of an SVM method for compound screening. (See J. Chem. Inf. Mod., ASAP articles.) The set comprises 25 known binders each for 5 drug targets, along with about 1800 decoy compounds from the NCI diversity set. To download, go to the following URL: ilsonlab.umbi.umd.edu\compounds.html Please let me know if you run across any problems with the download or the data. Best regards, Mike Gilson From chemistry-request@ccl.net Wed May 4 16:25:45 2005 Received: from ms2.usu.edu (ms2.usu.edu [129.123.104.12]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j44KPbhY010375 for ; Wed, 4 May 2005 16:25:38 -0400 Received: from IMPmail.usu.edu (IMPmail.ss.usu.edu [129.123.104.36]) by ms2.usu.edu (8.12.10/8.12.10) with ESMTP id j44JI5CV003072; Wed, 4 May 2005 13:18:06 -0600 Received: from proxy01.ss.usu.edu (proxy01.ss.usu.edu [129.123.104.5]) by IMPmail.usu.edu (IMP) with HTTP for ; Wed, 04 May 2005 13:18:05 -0600 Message-ID: <1115234285.42791fedcbfe9 :: IMPmail.usu.edu> Date: Wed, 04 May 2005 13:18:05 -0600 From: Anastassia Alexandrova To: CHEMISTRY :: ccl.net, nicolas.ferre :: up.univ-mrs.fr Subject: CCL:Viewing diffuse orbitals References: <4278DD06.2090302 :: up.univ-mrs.fr> In-Reply-To: <4278DD06.2090302 :: up.univ-mrs.fr> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.8 X-Originating-IP: 129.123.104.5 X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net In MOLDEN you can play with space and egde values. Those can be adjusted by using 'space' button, and by using 'Plot Plane'=> type edge=LargeValue (like 40 may be) for diffuse orbitals. -- Anastassia N. Alexandrova, PhD Chemistry & Biochemistry, USU 0300 Old Main Hill Logan Utah 84322-0300 Tel: +1-435-797-7507 Fax: +1-435-797-3390 Web: http://boldyrev.usu.edu/alexandrova.php Quoting Nicolas Ferri : > Dear ccl, > > I am looking for an orbital viewer, with special interest on very > diffuse functions, actually Rydberg-type orbitals obtained from a molcas > job. I just tried molden, without luck. Maybe I am missing a trick with > molden, but I don't believe that there exists a zoom in molden's orbital > mode. > > > -- > *********** Dr. Nicolas Ferre' *********** > Laboratoire de Chimie Theorique et de Modelisation Moleculaire > UMR 6517 - CNRS Universites Aix-Marseille Case 521 > Centre de Saint-Jerome 13397 - Marseille Cedex 20, France > Tel : (+33)4.91.28.27.33 Fax : (+33)4.91.28.87.58 > http://www.up.univ-mrs.fr/wsrep/ctheo/lctmm.html > *************************************************************** > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line > and send your message to: CHEMISTRY :: ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST :: ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > >