From chemistry-request@ccl.net Tue Sep 23 08:56:28 2003 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h8NCtumK027338 for ; Tue, 23 Sep 2003 08:55:56 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.12.8/8.12.8/OSC 3.0) with ESMTP id h8NCuEnv002699; Tue, 23 Sep 2003 08:56:14 -0400 Date: Tue, 23 Sep 2003 08:55:54 -0400 (EDT) From: "Dr. Jan K Labanowski" To: chemistry-.at.-ccl.net cc: "Dr. Jan K Labanowski" , MZottola-.at.-arl.army.mil Subject: 03.10.20 Computational Chemistry Grid Conference Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Announcement: 2nd Announcement For Computational Chemistry Grid Conference We are pleased to announce the 3rd annual Computational Chemistry Grid Conference sponsored by SURA in collaboration with the National Computational Sciences Alliance (NCSA) , the University of Kentucky and the Department of Defense's Programming Environment and Training (PET) Program to be held at the University of Kentucky in Lexington on October 20 & 21, 2003. The conference will focus on the development and application of techniques in material science, biomolecular modeling/simulation and computational biology. This year our keynote speaker is Dr. Dimitris Papaconstantopoulos from the Naval Research Laboratory. Dr. Papaconstantopoulos is a noted researcher in the field of tight binding methods. In addition, our speaker slate includes: Dr. Thom Dunning, Oak Ridge National Laboratory, Dr. Roger Klein, University of Bonn; Dr. Mary Jo Ondrechen, Northeastern University; Dr. Stephen C. Harvey, Georgia Institute of Technology; and Dr. Theresa Windus, Pacific Northwest National Laboratory. Further information on the conference and the full slate of speakers can be found at http://www.ccs.uky.edu/workshop/SURA2003/ Registration for this conference is free. We will be having a poster session Monday evening, thus submission of posters is highly encouraged. This year we are also proud to announce that through funding from the DOD PET Program, a limited number of travel stipends will be available for students from historically black colleges and universities or minority serving institutions. These stipends will cover airfare and accommodations at the Hyatt Regency in Lexington. An application form is available by going to the SURA website and following the appropriate links. The conference will be webcast using the ACCESS Grid and VRVS technologies. Further information on virtual access for this conference can be be found at http://www.ccs.uky.edu/workshop/SURA2003/ ************************************************ Dr. Mark A. Zottola PET Director of Computational Chemistry and Materials Army Research Laboratory Aberdeen Proving Grounds PB #134 939-I Beards Hill Road Aberdeen, MD 21001 Voice: 410 278 7250 FAX: 410 297 9521 Email: mzottola-.at.-arl.army.mil From chemistry-request@ccl.net Tue Sep 23 08:23:31 2003 Received: from klingon.uab.es (klingon.uab.es [158.109.14.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h8NCMxmK026236 for ; Tue, 23 Sep 2003 08:22:59 -0400 Received: from yokozuna.qf.uab.es ([158.109.14.79] helo=klingon.uab.es) by klingon.uab.es with esmtp (Exim 3.36 #1 (Debian)) id 1A1lyb-0006VB-00 for ; Tue, 23 Sep 2003 14:09:05 +0200 Message-ID: <3F703B1F.90800.-at-.klingon.uab.es> Date: Tue, 23 Sep 2003 14:22:55 +0200 From: Adria Gil User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:0.9.4.1) Gecko/20020314 Netscape6/6.2.2 X-Accept-Language: en-us MIME-Version: 1.0 To: CHEMISTRY.-at-.ccl.net Subject: about Gaussian03 Linda Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=-0.1 required=7.0 tests=USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hello, I am having some trouble defining the maxworkers and minworkers variables for LINDA/ntsnet that is used by Gaussian 2003 B.04. I guess that's why only CPU's on local machine are used and no nodes are (they are defined as such). Any idea? -- Adri` Gil Mestres Edifici Cn, Unitat de Qummica Fmsica Universitat Autrnoma de Barcelona 08193 Bellaterra (Cerdanyola del Vallhs), Spain Tel: +34 93-581.21.73 Fax: 581.29.20 From chemistry-request@ccl.net Tue Sep 23 02:03:36 2003 Received: from luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h8N634mK008761 for ; Tue, 23 Sep 2003 02:03:04 -0400 Received: from localhost (localhost [127.0.0.1]) by luc.ac.be (8.9.3/8.9.3) with ESMTP id IAA23143 for ; Tue, 23 Sep 2003 08:03:03 +0200 (MET DST) Received: from 189.250-136-217.adsl.skynet.be (189.250-136-217.adsl.skynet.be [217.136.250.189]) by webmail.luc.ac.be (IMP) with HTTP for ; Tue, 23 Sep 2003 08:01:57 +0200 Message-ID: <1064296917.3f6fe1d51f05f.-at-.webmail.luc.ac.be> Date: Tue, 23 Sep 2003 08:01:57 +0200 From: sergiusz.kwasniewski.-at-.luc.ac.be To: chemistry.-at-.ccl.net Subject: reactivity and toxic level MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.1 X-Spam-Status: No, hits=0.5 required=7.0 tests=NO_REAL_NAME,USER_AGENT_IMP version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear all, I wonder if there is any way to obtain information on the reactivity and the toxic level of organic compounds by means of QC methods. I can imagine that e.g. the internal charge distribution could give some insights into the reactivity of the system (electron rich or poor). If possible a fast method, which is reliable for organic compounds - both conjugated as not conjugated - is prefered. Do you have any up-to-date reading in mind on this topic ? Please let me know. If wanted, I can make a summary. Dr. Serge Kwasniewski From chemistry-request@ccl.net Tue Sep 23 09:36:22 2003 Received: from roche.bath.ac.uk (roche.bath.ac.uk [138.38.32.21]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h8NDZomK030161 for ; Tue, 23 Sep 2003 09:35:51 -0400 Received: from mary.bath.ac.uk ([138.38.32.14] ident=mmdf) by roche.bath.ac.uk with smtp id 1A1nKY-00079Y-7k; Tue, 23 Sep 2003 14:35:50 +0100 Received: from prpcn144 ( prpc-n144.bath.ac.uk [138.38.128.144] ) by bath.ac.uk id aa13574 ; 23 Sep 2003 14:35 +0100 From: James Robinson To: Chemistry , sergiusz.kwasniewski_at_luc.ac.be Subject: RE: reactivity and toxic level Date: Tue, 23 Sep 2003 14:36:50 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) In-Reply-To: <1064296917.3f6fe1d51f05f_at_webmail.luc.ac.be> X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Importance: Normal X-Scanner: d8a6266c2d0e88e6dc2cf17001033841e17c854c X-Spam-Status: No, hits=-1.4 required=7.0 tests=IN_REP_TO,MSGID_GOOD_EXCHANGE,ORIGINAL_MESSAGE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h8NDaMmK030217 Sean O'Brien, formerly at Nottingham and now with accelrys I think showed a relationship with HF/3-21G(d) qc calcs and cytochrome P450 activity, at Watoc'02. Preclinical work of potential structures that some people contemplate for trials, does involve screening against P450 to check for potential metabolic problems. It is listed under the program as C16, Monday Aug 05 , 2002. http://www.watoc02.ch/program.htm -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request_at_ccl.net]On Behalf Of sergiusz.kwasniewski_at_luc.ac.be Sent: 23 September 2003 07:02 To: chemistry_at_ccl.net Subject: CCL:reactivity and toxic level Dear all, I wonder if there is any way to obtain information on the reactivity and the toxic level of organic compounds by means of QC methods. I can imagine that e.g. the internal charge distribution could give some insights into the reactivity of the system (electron rich or poor). If possible a fast method, which is reliable for organic compounds - both conjugated as not conjugated - is prefered. Do you have any up-to-date reading in mind on this topic ? Please let me know. If wanted, I can make a summary. Dr. Serge Kwasniewski -= 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_at_ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST_at_ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jkl_at_ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+