From chemistry-request@server.ccl.net Fri Sep 6 02:23:07 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g866N7319713 for ; Fri, 6 Sep 2002 02:23:07 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id g866N6m12518; Fri, 6 Sep 2002 02:23:06 -0400 (EDT) Date: Fri, 6 Sep 2002 02:23:06 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net cc: Elizabeth Hickman Subject: 03.02.10 Computer-Aided Drug Design Program, UCSD, San Diego Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Thu, 5 Sep 2002 16:23:09 -0700 From: Elizabeth Hickman Comprehensive Program in Computer-Aided Drug Design at University of California, San Diego http://bioscience.ucsd.edu/CADDSS.html February 10-14, 2003 San Diego, California Computational tools have become increasingly important in the drug discovery and design processes. 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From chemistry-request@server.ccl.net Fri Sep 6 01:52:35 2002 Received: from tamar.cc.biu.ac.il (root@[132.70.9.24]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g865qY319216 for ; Fri, 6 Sep 2002 01:52:34 -0400 Received: from mail.biu.ac.il (di3-32.dialin.huji.ac.il [132.64.13.32]) by tamar.cc.biu.ac.il (AIX4.3/8.9.3/BIU_433_1.0) with ESMTP id IAA74822 for ; Fri, 6 Sep 2002 08:52:31 +0300 Sender: majord@mail.biu.ac.il Message-ID: <3D78430F.28CA5C7B@mail.biu.ac.il> Date: Fri, 06 Sep 2002 08:54:23 +0300 From: DanMajor Organization: Bar-Ilan University X-Mailer: Mozilla 4.72 [en] (X11; U; Linux 2.2.14-5.0 i686) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: CIS np* minimization Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I'm minimizing the geometry of np* excited states of heterocycles using CIS in Gaussian98 (I'm not using MCSCF due to the size of the molecules investigated). In Cs symmetry the geometry minimization of these states converge nicely, but they are not local minima. When I remove symmetry restrictions the nature of the CIS root changes to pp* for most molecules. I've tried to restart the minimization from the previous steps with the new geometry and correct root, but this doesn't always help. I've also tried adding the normal mode (corresponding to the imaginary freq.) of the symmetric np* excited states as a perturbation to the initial structure and this does help in some cases, but not all. Does anyone have any other ideas how to minimize excited np* states ? Why does the excited states minimization of np* states often collapse to pp* states ? Sincerely, Dan From chemistry-request@server.ccl.net Fri Sep 6 04:47:18 2002 Received: from xsmtp.ethz.ch ([129.132.97.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g868lI322677 for ; Fri, 6 Sep 2002 04:47:18 -0400 Received: from xfe1.d.ethz.ch ([192.168.36.10]) by xsmtp.ethz.ch with Microsoft SMTPSVC(5.0.2195.4905); Fri, 6 Sep 2002 10:47:18 +0200 Received: from laplinux ([129.132.118.154]) by xfe1.d.ethz.ch with Microsoft SMTPSVC(5.0.2195.4905); Fri, 6 Sep 2002 10:47:17 +0200 Content-Type: text/plain; charset="iso-8859-15" From: Alessandro Contini Organization: Istituto di Chimica Organica To: chemistry@ccl.net Subject: Water in Autodock Date: Fri, 6 Sep 2002 10:47:45 +0200 X-Mailer: KMail [version 1.4] MIME-Version: 1.0 Message-Id: <200209061047.45178.alessandro.contini@unimi.it> X-OriginalArrivalTime: 06 Sep 2002 08:47:17.0794 (UTC) FILETIME=[016EC020:01C25582] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g868lI322678 Thanks you all for the kind suggestions, best wishes -- Alessandro Contini Istituto di Chimica Organica, Facoltà di Farmacia Università degli Studi di Milano Via Venezian, 21 20133 Milano Tel. +390250314480 Fax +390250314476 http://users.unimi.it/istchimorg/pagconthtm.htm From chemistry-request@server.ccl.net Fri Sep 6 07:34:36 2002 Received: from smtp2.ruc.dk ([130.225.220.70]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g86BYZ325591 for ; Fri, 6 Sep 2002 07:34:36 -0400 Received: by smtp2.ruc.dk (Postfix, from userid 504) id D88DB474E19; Fri, 6 Sep 2002 13:34:18 +0200 (CEST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtp2.ruc.dk (Postfix) with ESMTP id E8803474E16; Fri, 6 Sep 2002 13:34:17 +0200 (CEST) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.47); 6 Sep 02 13:34:18 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.47); 6 Sep 02 13:34:13 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: DanMajor Date: Fri, 6 Sep 2002 13:33:50 +0100 Subject: Re: CCL:CIS np* minimization Reply-To: spanget@ruc.dk Cc: CHEMISTRY@ccl.net Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <4E1F9330F22@virgil.ruc.dk> Dan Major: > ? Why does the excited states minimization of np* states often > collapse to pp* states ? Dear Dan, when you lower the symmetry from Cs to C1, their is no symmetry distinction between n and pi, and the corresponding wavefunctions will tend to mix. In those cases it is frequently difficult to arrive at an unambigous assignment of what is n-pi* and what is pi-pi*. - Maybe this is part of your problem? Yours, Jens >--< NB! Please note new mail address: =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget@ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Fri Sep 6 08:11:07 2002 Received: from mserv.itpa.lt ([193.219.53.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g86CB6326447 for ; Fri, 6 Sep 2002 08:11:06 -0400 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.5/8.12.5) with ESMTP id g86CA9BF092060 for ; Fri, 6 Sep 2002 14:11:05 +0200 (EET) (envelope-from tamulis@itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.5/8.12.4/Submit) with ESMTP id g86CA88k092057 for ; Fri, 6 Sep 2002 14:10:08 +0200 (EET) X-Authentication-Warning: mserv.itpa.lt: tamulis owned process doing -bs Date: Fri, 6 Sep 2002 14:10:07 +0200 (EET) From: Arvydas Tamulis To: Subject: NMR decoherence method and software Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues, Presently I am searching the best theoretical method and software for the evaluation of decoherence in our designed elements of molecular NMR quantum computers and their gates (see our website: www.itpa.lt/~tamulis/ ). Maybe you can advise me the best method and software for evaluation the Nuclear Spin Decoherence rate or confirm that our found P.H. Handel's (Univ. Missouri) method is good for our molecular quantum nanodevices. Thanking your in advance. With best regards, Arvydas Tamulis ******************************************************************* Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Vilnius University, Theoretical Molecular Electronics 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 or +370-5-2124694 Phone: +370-2-620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Mobile phone: +370-6-9919397 ******************************************************************* From chemistry-request@server.ccl.net Fri Sep 6 13:38:11 2002 Received: from chem.wisc.edu ([128.104.68.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g86HcA303831 for ; Fri, 6 Sep 2002 13:38:11 -0400 Received: from localhost (xdzhang@localhost) by chem.wisc.edu (8.11.2/8.11.2) with ESMTP id g86Hc5922045; Fri, 6 Sep 2002 12:38:05 -0500 Date: Fri, 6 Sep 2002 12:38:05 -0500 (CDT) From: Zhang Xiaodong To: "michael hanlon (BITS)" cc: "'chemistry@ccl.net'" Subject: dock In-Reply-To: <41773CEF2B8FD411920200508BDCDC12BE1488@bits-exch1.bits.bbsrc.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hi, DOCK or Autodock users if no sybyl, How to get the charge which is calculated by SYBYL for dock (ALL ) or autodock program? From chemistry-request@server.ccl.net Fri Sep 6 17:40:27 2002 Received: from ccs.carleton.ca (root@[134.117.1.49]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g86LeR311235 for ; Fri, 6 Sep 2002 17:40:27 -0400 Received: from HERON.nt.carleton.ca (dove.nt.carleton.ca [134.117.135.110]) by ccs.carleton.ca (8.11.1/8.11.1) with ESMTP id g86LeOg07765 for ; Fri, 6 Sep 2002 17:40:24 -0400 (EDT) Received: by dove.nt.carleton.ca with Internet Mail Service (5.5.2653.19) id ; Fri, 6 Sep 2002 17:41:05 -0400 Message-ID: From: GSRMail To: CHEMISTRY Subject: RE: Eager to see you Date: Fri, 6 Sep 2002 17:40:56 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" The Faculty of Graduate Studies and Research Office at Carleton University acknowledges receipt of your request. 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