From chemistry-request@ccl.net Thu Sep 30 06:39:05 2004 Received: from smtp.uibk.ac.at (lmr1.uibk.ac.at [138.232.1.142]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8UBd3dl016411 for ; Thu, 30 Sep 2004 06:39:04 -0500 Received: from chemistry.upatras.gr (yy1-c724.uibk.ac.at [138.232.32.48]) by smtp.uibk.ac.at (8.12.10/8.12.10/F1) with ESMTP id i8UBnvxm000746 for ; Thu, 30 Sep 2004 13:49:58 +0200 Message-ID: <415BF2E5.3040105)at(chemistry.upatras.gr> Date: Thu, 30 Sep 2004 13:49:57 +0200 From: Demetrios Xenides Reply-To: Demetrios.Xenides)at(uibk.ac.at User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry)at(ccl.net Subject: field keyword Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Score: -3.0 () RCV_SMTP_UIBK X-Scanned-By: MIMEDefang 2.42 at uibk.ac.at X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, I am trying to use the "Field" keyword in Gaussian98. For electric field in one direction (x or y or z) works fine. Here is the question: what about if I want to apply a field at the same time on more than one, lets say x and y, directions? I have already looked into G98's manual but it says nothing about field in more than one directions. Thank you in advance, Demetrios From chemistry-request@ccl.net Thu Sep 30 05:32:30 2004 Received: from impact.dyn.unipg.it (impact.dyn.unipg.it [141.250.17.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8UAWSgH013384 for ; Thu, 30 Sep 2004 05:32:29 -0500 Received: from localhost (max@localhost) by impact.dyn.unipg.it (8.11.7+Sun/8.11.7) with ESMTP id i8UAhNv14126 for ; Thu, 30 Sep 2004 12:43:24 +0200 (MEST) Date: Thu, 30 Sep 2004 12:43:23 +0200 (MEST) From: Porrini Massimiliano To: CHEMISTRY!at!ccl.net Subject: Partial charges for the Inorganic Systems. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All I would introduce the eletrostatic terms in the force field of my simulation system (this is a proton semipermeable inorganic membrane and therefore it is a periodic system). Does anybody knows a program which calculates the partial charges for the inorganic (periodic) systems? Thanks for your kind attention Massimiliano Porrini +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr. Massimiliano Porrini Dipartimento di Chimica Universita' degli Studi di Perugia Via Elce di Sotto, 8 06123 Perugia (PG) Italia Tel.: +39 075 585 5527 Fax: +39 075 585 5606 e-mail: max!at!dyn.unipg.it ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@ccl.net Thu Sep 30 07:40:01 2004 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8UCdxdl019720 for >ccl.net>; Thu, 30 Sep 2004 07:40:00 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.11/8.12.11) with ESMTP id i8UCou56040364; Thu, 30 Sep 2004 15:50:56 +0300 (EEST) (envelope-from tamulis<>mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.11/8.12.11/Submit) with ESMTP id i8UCoqsE040359; Thu, 30 Sep 2004 15:50:56 +0300 (EEST) (envelope-from tamulis<>mserv.itpa.lt) Date: Thu, 30 Sep 2004 15:50:52 +0300 (EEST) From: Arvydas Tamulis >mserv.itpa.lt> To: chemistry<>ccl.net cc: Jelena Tamuliene >mserv.itpa.lt> Subject: UHF TD Message-ID: <20040930154214.U39962<>mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Colleagues, Would you please to explain me why I was able to perform neutral radical calculations using G98 by: #P UHF EPR-II TD(NState=4,Root=1) Density=all IOp(6/3=12) DIIS SCFCYC= 120 Prop=EPR gfprint Pop=Full I received negative answer using the same method in G03: No analytic first derivatives for this method. Error termination via Lnk1e in /usr/local/chem/g03.B05/g03/l1.exe at Sat Sep 25 12:33:42 2004. Maybe something bad it is in G03 or I do not understand something? Thanking your in advance. Best regards, Arvydas Tamulis ******************************************************************* Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Vilnius University, Theoretical Molecular Electronics and Spintronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mails: tamulis<>itpa.lt or arvydas_tamulis<>yahoo.com WEBsite: http://www.itpa.lt/~tamulis/ fax: +370-5-2125361 Phones: +370-5-2625036 or +370-5-2620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Mobile phone: +370-69919397 ******************************************************************* From chemistry-request@ccl.net Thu Sep 30 03:21:54 2004 Received: from shiva.jussieu.fr (shiva.jussieu.fr [134.157.0.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8U8LqgH005974 for ; Thu, 30 Sep 2004 03:21:53 -0500 Received: from ds10.itodys.jussieu.fr (ds10.itodys.jussieu.fr [134.157.24.13]) by shiva.jussieu.fr (8.12.11/jtpda-5.4) with ESMTP id i8U8Wnol080706 for ; Thu, 30 Sep 2004 10:32:49 +0200 (CEST) X-Ids: 164 Received: by ds10.itodys.jussieu.fr (8.12.1/1.1.2.11/09Jul02-1200PM) id i8U8WhGO077451; Thu, 30 Sep 2004 10:32:43 +0200 (MEST) Date: Thu, 30 Sep 2004 10:32:43 +0200 (MEST) From: Michel Petitjean Message-Id: <200409300832.i8U8WhGO077451(at)ds10.itodys.jussieu.fr> To: chemistry(at)ccl.net Subject: CCL: Re: Hydrophobic surface area X-Miltered: at shiva.jussieu.fr with ID 415BC4B1.000 by Joe's j-chkmail (http://j-chkmail.ensmp.fr)! X-Antivirus: scanned by sophie at shiva.jussieu.fr X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net To: chemistry(at)ccl.net Subj: CCL: Re: Hydrophobic surface area Look to the freeware ASV (there is documentation and references): http://petitjeanmichel.free.fr/itoweb.petitjean.spheres.html http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#ASV Both the analytical method and the Monte-Carlo are included. Michel Petitjean, Email: petitjean(at)itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean(at)ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html Torben Rasmussen wrote: Subject: CCL:Hydrophobic surface area > I am looking for programs/algorithms/approaches to evaluate hydrophobic > surface AND surface area for, primarily, organic molecules. Both free > and commercial programs, suitable for a small research budget, are of > interest. Pointers to literature discussing this subject will also be > most appreciated! > > I will summarize to the list. > ... From chemistry-request@ccl.net Thu Sep 30 16:17:25 2004 Received: from pickering.cc.nd.edu (pickering.cc.nd.edu [129.74.250.225]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8ULHOsR023293 for ; Thu, 30 Sep 2004 16:17:24 -0500 Received: from localhost (localhost [127.0.0.1]) by pickering.cc.nd.edu (Switch-3.1.6a/Switch-3.1.0) with ESMTP id i8ULSMHK020251 for ; Thu, 30 Sep 2004 16:28:22 -0500 (EST) Received: from laptop.ccl.net (laptop.ccl.net [129.74.52.62]) by webmail.nd.edu (IMP) with HTTP for ; Thu, 30 Sep 2004 16:28:22 -0500 Message-ID: <1096579702.415c7a766debe!at!webmail.nd.edu> Date: Thu, 30 Sep 2004 16:28:22 -0500 From: Jan K Labanowski To: chemistry!at!ccl.net Subject: Fwd: ADMET-2 conference, 9-11 Feb, 2005, San Diego. CA MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-2 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 129.74.52.62 X-ND-MTA-Date: Thu, 30 Sep 2004 16:28:23 -0500 (EST) X-ND-Virus-Scan: engine v4.3.20; dat v4396 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net -------------------------------------------------- As a member of the Organizing Committee, I invite you to attend the ADMET-2 conference, February 9-11, 2005 in San Diego, California: http://www.scherago.com/admet/ ADMET 2 Conference February 9-11, 2005 Town & Country Hotel San Diego, CA www.scherago.com/admet Co-Organizers: Steve Heller, NIST, USA (srheller!at!nist.gov) Tony Hopfinger, University of Illinois at Chicago, USA (hopfingr!at!uic.edu) Organizing Committee: Susan Bassett, Bioreason, USA ; Rob DeWitte, Canada; Kevin Geiss, USA; Kevin Geiss, USA; Osman Guner, USA; Peter Gund, IBM, USA; Philip Judson, UK; Daniel A Kleier, USA; D.J. Livingstone, UK ; Edward Matthews, USA; Donna Morrall, USA; Daniel Norris, USA; Ann M Richard, USA; Patrick Sinko, Rutgers, USA; Sung-Sau So , USA; Ikumi Tamai, Japan; Gil Veith, USA; David A. Winkler, Australia; Chihae Yang, USA Session Topics: Computational Approaches Experimental Approaches Physical Experimental Approaches - Biochemical Data and Databases Other Sessions, Technical Workshops and Exhibitors: (as of September 2004) There will also be scientific workshops on the NIH Roadmap/ADME/Tox Grant Program, Tox-ML , and Data Analysis Workshops/Exhibitors: ACDLabs, Bio-Rad, Prous Science Meeting Focus: ADMET 2 will again be an international meeting bringing together leaders in the computational and experimental areas of ADMET. The meeting will consist of invited lectures, poster talks, and technical vendor application workshop presentations. The lectures will focus on theory and application of both computational and experimental ADMET approaches. In addition, some lectures will be web-casted using the Prous MAVS technology. Speakers: Jurgen Bajorath, (Albany Molecular); Kim Brouwer, (University of North Carolina); Matt Clark (Lotus); Mark Cronin, (Liverpool John Moores University); Peter Dandliker (Abbott Labs); Gavin Dollinger (Chiron); Barnard Faller, (Novartis); Bert A. 't Hart (Biomedical Primate Research Centre); Gilles Klopman (Case-Western); Bo Michniak, (University of Medicine and Dentistry of New Jersey); Tudor Opera (University of New Mexico), Christian Schobert (Dow); Patrick Sinko (Rutgers); Sam Yalkowsky (University of Arizona); Student Travel Grants are available See web site for details Website: www.scherago.com/admet Email: admet!at!scherago.com From chemistry-request@ccl.net Thu Sep 30 12:26:15 2004 Received: from www.eyesopen.com (eyesopen.com [208.41.78.163]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8UHQEsR010563 for ; Thu, 30 Sep 2004 12:26:14 -0500 Received: from eyesopen.com (208-41-78-162.client.dsl.net [208.41.78.162]) (authenticated) by www.eyesopen.com (8.11.6/8.11.6) with ESMTP id i8UGmv717189 for ; Thu, 30 Sep 2004 10:49:01 -0600 Message-ID: <415C443E.2050507!at!eyesopen.com> Date: Thu, 30 Sep 2004 11:37:02 -0600 From: George Vacek Organization: OpenEye Scientific Software User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.2) Gecko/20030208 Netscape/7.02 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry!at!ccl.net Subject: QUAC PAC 1.1 - quality charge states and charges of small molecules and proteins Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.8 required=7.5 tests=MY_DSL autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net OpenEye announces the release of QUAC PAC 1.1, a suite of programs that generates high-quality charge states and charges for both small molecules and proteins. QUAC PAC offers everything necessary to do charges right. It includes pKa state and tautomer enumeration in order to get correct protonation states, partial charges using multiple models that cover a range of speed and quality, and electrostatic potential map construction and storage. QUAC PAC's highest quality partial charges are obtained for ligand molecules using the AM1-BCC model, designed to reproduce HF/6-31G* quality charges at about 1 molecule per second for drug-sized molecules. For screening purposes, QUAC PAC also offers the VC2003 and MMFF partial charges models, which can process about 400 and 1000 molecules per second, respectively. QUAC PAC's enumerates all reasonable pKa and tautomeric states, ensuring that they will be in the ensemble for subsequent screens. For proteins, QUAC PAC determines pKa via Poisson-Boltzmann (PB) electrostatics. One of the most novel components of QUAC PAC is the ability to handle PREPS (Polynomial Representation of Electrostatic Potential Surfaces). PREPS is a compact method of storing through-space potential distributions, in a 184-character string, so that they may be attached to any molecule's structure file so that it can be quickly used on the fly, rather than having to be recalculated. For further information, please visit www.eyesopen.com or contact business!at!eyesopen.com. Regards, George Vacek VP, Business Development OpenEye Scientific Software From chemistry-request@ccl.net Thu Sep 30 15:41:56 2004 Received: from chla.usc.edu (chl179129.usc.edu [128.125.179.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8UKftsR021102 for ; Thu, 30 Sep 2004 15:41:55 -0500 Received: from 10.3.1.165 by chla.usc.edu with ESMTP (CHLA SMTP Relay ( MMS v5.6.0)); Thu, 30 Sep 2004 13:52:44 -0700 X-Server-Uuid: 3F66CE27-8E7A-45D4-9872-50BC1A7F95DE Received: by ntsmtp01.chla.usc.edu with Internet Mail Service ( 5.5.2653.19) id ; Thu, 30 Sep 2004 13:52:44 -0700 Message-ID: <73564B8DE398D61180500008C75D7E49033E6114@NTMAIL03> From: "Pandey, Jaya" To: "'chemistry/at/ccl.net'" Subject: Funding resources Date: Thu, 30 Sep 2004 13:52:42 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) X-WSS-ID: 6D42AD961VS838255-01-01 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, I would like to know the funding resources (apart from NIH) to support the research work in drug discovery(mainly computational and in vitro). Looking forward to hear from you, Thanks Jaya Pandey From chemistry-request@ccl.net Thu Sep 30 10:27:24 2004 Received: from LaTech.edu (selene.LaTech.edu [138.47.18.25]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8UFRNFd000963 for ; Thu, 30 Sep 2004 10:27:23 -0500 Received: from localhost (localhost [127.0.0.1]) by LaTech.edu (Postfix) with ESMTP id 36637309876; Thu, 30 Sep 2004 10:38:21 -0500 (CDT) Received: from LaTech.edu ([127.0.0.1]) by localhost (selene.latech.edu [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 59530-01-92; Thu, 30 Sep 2004 10:38:20 -0500 (CDT) Received: from helius.latech.edu (helius.LaTech.edu [138.47.18.18]) by LaTech.edu (Postfix) with ESMTP id A850B30983B; Thu, 30 Sep 2004 10:38:20 -0500 (CDT) Received: from LAPACHA (unknown [138.47.56.165]) by helius.latech.edu (Postfix) with ESMTP id 9FD3F99211; Thu, 30 Sep 2004 10:38:20 -0500 (CDT) Message-ID: <046b01c4a703$80b5e000$a5382f8a@LAPACHA> Reply-To: "pderosa-Latech" From: "pderosa-Latech" To: "Demetrios Xenides" , References: <415BF2E5.3040105!at!chemistry.upatras.gr> Subject: Re: CCL:field keyword Date: Thu, 30 Sep 2004 10:38:15 -0500 MIME-Version: 1.0 Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=response Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2180 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Virus-Scanned: by amavisd-new at latech.edu X-Spam-Status: No, hits=4.0 required=7.5 tests=NO_RDNS,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net You need to rotate your molecule in such a way that summation of the two electric fields lies on one of the axis. Pedro ----- Original Message ----- From: "Demetrios Xenides" To: Sent: Thursday, September 30, 2004 6:49 AM Subject: CCL:field keyword > Dear all, > > I am trying to use the "Field" keyword in Gaussian98. For electric field > in one direction (x or y or z) works fine. Here is the question: > > what about if I want to apply a field at the same time on more than one, > lets say x and y, directions? > > I have already looked into G98's manual but it says nothing about field in > more than one directions. > > Thank you in advance, > Demetrios > > > > > > -= 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, jlabanow!at!nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > >