From chemistry-request@server.ccl.net Wed Nov 22 15:58:32 2000 Received: from sulu.mmm.com (sulu.mmm.com [192.28.4.21]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA02077 for ; Wed, 22 Nov 2000 15:58:31 -0500 From: rbross@mmm.com Received: from em-stpmta-01.mmm.com (em-stpmta-01.mmm.com [169.10.8.228]) by sulu.mmm.com (8.8.7/8.8.7) with SMTP id OAA00507; Wed, 22 Nov 2000 14:56:31 -0600 (CST) Received: by em-stpmta-01.mmm.com(Lotus SMTP MTA v4.6.5 (863.2 5-20-1999)) id 8625699F.0073068A ; Wed, 22 Nov 2000 14:56:23 -0600 To: CHEMISTRY@ccl.net cc: mario@wag.caltech.edu Message-ID: <8625699F.007304E5.00@em-stpmta-01.mmm.com> Date: Wed, 22 Nov 2000 14:56:15 -0600 Subject: SAMs Modeling Symposium - Chicago ACS - 8/2001 Dear Colleague: This note is to invite you to participate in the symposium: Computational Modeling and Simulation of Self-Assembled Materials 222nd National American Chemical Society Meeting in Chicago, IL August 26-30, 2001 Sponsored by the Division of Colloid and Surface Chemistry Co-Sponsored by the Division of Computers in Chemistry and the Division of Fluorine Chemistry The symposium will be focused on the computational modeling and simulation of self-assembled materials such as self-assembled organic monolayers, multi-layer films, and polymers. Contributions are requested which cover a wide range of chemistries including hydrocarbon, fluorocarbon, silane-based, mixed chemistry and more. The modeling of materials as freestanding films and membranes as well as on substrates is of interest. Papers are requested for the symposium, which will cover a wide-range of molecular compounds, synthetic polymeric materials, biological compounds, and biopolymers. Contributions focused on self-organization involving both polymeric sidechains and/or backbones are of great interest. Papers are also requested employing a wide range of methodologies including for example atomistic molecular modeling and simulation approaches, mesoscale approaches, and more. In addition to presentations during the ACS meeting we plan to organize a group social event to allow for greater interaction of participants. We are also planning on publishing the proceedings in an ACS or other appropriate review series. Complementing the Computational Modeling and Simulation Symposium in the Colloids and Surfaces Division will be symposia on Gels and Self-Assembled Films, Advances at the Solid Liquid Interface, and Advanced Membrane Materials. Attached could you please find the formal Call for Papers. In addition could you please feel free to contact either of us for any additional information. Thank you very much. With best regards, Mario Blanco Rick Ross California Institute of Technology 3M Company co-organizer co-organizer mario@wag.caltech.edu rbross@mmm.com (See attached file: SAMS_announc.doc) From chemistry-request@server.ccl.net Thu Nov 23 10:06:07 2000 Received: from batch13.uni-muenster.de (BATCH13.UNI-MUENSTER.DE [128.176.188.111]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA07473 for ; Thu, 23 Nov 2000 10:06:06 -0500 Received: from asterix.uni-muenster.de (ASTERIX.UNI-MUENSTER.DE [128.176.188.90]) by batch13.uni-muenster.de (Postfix) with ESMTP id 9346510E4 for ; Thu, 23 Nov 2000 16:05:54 +0100 (MEZ) Received: from localhost (chan@localhost) by asterix.uni-muenster.de (8.9.3/8.9.3) with ESMTP id QAA117746 for ; Thu, 23 Nov 2000 16:05:52 +0100 X-Authentication-Warning: asterix.uni-muenster.de: chan owned process doing -bs Date: Thu, 23 Nov 2000 16:05:52 +0100 (MEZ) From: Chun Chung Chan To: chemistry@ccl.net Subject: geom optimization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, We are currently working on the geometry optimization of a linear chain molecule Se5Br2 under the following conditions: G98, Rev A.6 B3LYP/6-311G opt The optimized structure takes a planar zigzag form. The bond angles range from 93 to 96 degrees and the bond lengths of Se-Br and Se-Se are 2.45 and 2.52 angstroms, respectively. The structure looks reasonable to me and the four optimization criteria in G98 are fulfilled. However, the freq calculation shows that there are four imaginary freqs ranging from -24 to -61 cm**-1. We repeat the calculation by "opt=(calcfc,tight)" but still get more or less the same imaginary freqs. Other than trying different input structures, could any one of you please give us some hints how to get the truely optimized ground state structure. Many thanks, Jerry ****************************************************************** * Jerry Chun Chung CHAN chan@uni-muenster.de * * Universitaet Muenster * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 voice: 0049-251-83-29157 * * D-48149 Muenster * * Germany * ****************************************************************** From chemistry-request@server.ccl.net Thu Nov 23 02:36:25 2000 Received: from yangtze.hku.hk (root@yangtze.hku.hk [147.8.148.244]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA04777 for ; Thu, 23 Nov 2000 02:36:23 -0500 Received: from localhost (andy@localhost) by yangtze.hku.hk (8.9.3/8.9.3) with ESMTP id PAA17325 for ; Thu, 23 Nov 2000 15:45:18 +0800 Date: Thu, 23 Nov 2000 15:45:18 +0800 (HKT) From: Ng Man Fai To: Subject: I, K parameters in INDO/SB In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I write to ask is there any I and K parameters for INDO/S. If there is, can you email to me? Andy From chemistry-request@server.ccl.net Thu Nov 23 02:44:03 2000 Received: from gordon.chem.wayne.edu (root@gordon.chem.wayne.edu [141.217.26.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA04859 for ; Thu, 23 Nov 2000 02:44:03 -0500 Received: from user (pm587-35.dialip.mich.net [207.74.111.45]) by gordon.chem.wayne.edu (8.9.3+Sun/8.9.3) with SMTP id CAA04445 for ; Thu, 23 Nov 2000 02:43:40 -0500 (EST) Message-ID: <024701c05521$b3c22220$47704acf@user> From: "Tianying Yan" To: Subject: al2o3 structure Date: Thu, 23 Nov 2000 02:47:36 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0244_01C054F7.BCF2D4E0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 Disposition-Notification-To: "Tianying Yan" X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 This is a multi-part message in MIME format. ------=_NextPart_000_0244_01C054F7.BCF2D4E0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable hi cclers, i am currently involved in modelling a-al2o3(0001) bulk and want to be = familiar with the structure of this crystal. i will really appeciate = that if you can kindly offer some information about it. by the way, is = it suitable to use periodical boundry conditions for simulating this = kind of stiff material? regards, tianying tyan@chem.wayne.edu ------=_NextPart_000_0244_01C054F7.BCF2D4E0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
hi cclers,
 
 i am currently involved in = modelling=20 a-al2o3(0001) bulk and want to be familiar with the structure of this = crystal. i=20 will really appeciate that if you can kindly offer some information = about it. by=20 the way, is it suitable to use periodical boundry conditions for = simulating this=20 kind of stiff material?
 
regards, tianying
 
tyan@chem.wayne.edu
<= /BODY> ------=_NextPart_000_0244_01C054F7.BCF2D4E0-- From chemistry-request@server.ccl.net Thu Nov 23 06:16:29 2000 Received: from tigris.klte.hu (tigris.klte.hu [193.6.138.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA05766 for ; Thu, 23 Nov 2000 06:16:28 -0500 Received: from anti07 (193.6.133.59) by tigris.klte.hu (MX V5.1-A Vn6f) with SMTP for ; Thu, 23 Nov 2000 12:14:17 +0100 Message-ID: <008701c0553f$43bf8760$3b8506c1@chem.klte.hu> From: "Tamas E. Gunda" To: Subject: AM1 and planarity of conjugated systems Date: Thu, 23 Nov 2000 12:19:37 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id GAA05767 Dear CCLers, Although I am not a beginner in the semiempirical QM calcs., now a faced a problem wich puzzles me. Recently I made some basic geometry optimizations on hydroxi chalcon derivatives like: 2-OH-C6H4-CO-CH=CH-C6H5 and I was a bit surprised that the optimized system is far from planar. I expected that because of the continuous conjugation the whole stuff should be close to planar. After AM1 the 2nd phenyl is nearly perpendicular to the double bond. Could anybody suggest me some studies on the structure of these kind of compounds? Dr Tamas E. Gunda Research Group for Antibiotics of the Hungarian Acad. Sci. University of Debrecen, POBox 36 H-4010 Debrecen, Hungary tel.: (+36-52) 512 900/2472 fax: (+36-52) 512 914 e-mail: tamasgunda@tigris.klte.hu home-page: www.klte.hu/~gundat/gunda.htm From chemistry-request@server.ccl.net Thu Nov 23 09:41:34 2000 Received: from email.guomai.sh.cn (qrsrmijtrk@e4000.guomai.sh.cn [202.96.206.72]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA07342 for ; Thu, 23 Nov 2000 09:41:27 -0500 Received: from guomai.sh.cn ([202.101.13.17]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.07.30.00.05.p8) with ESMTP id <0G4H00ILPFHK6F@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Thu, 23 Nov 2000 22:41:45 +0800 (CST) Date: Thu, 23 Nov 2000 22:43:09 +0800 From: Yubo Fan Subject: Geometry Optimization in a Uniform Electric Field To: CHEMISTRY@ccl.net Message-id: <3A1D2CFC.ABE7B9EC@guomai.sh.cn> Organization: Fudan University MIME-version: 1.0 X-Mailer: Mozilla 4.75 [en] (Win95; U) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Hi, We are studying behaviors and properties of molecules in uniform electric fields in these weeks. I know G98 can be used to calculate the interaction between point charge and molecules by using option massage. Is it possible that geometries of various molecules in a uniform electric field can be optimized by G98? Thanks in advance Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From chemistry-request@server.ccl.net Thu Nov 23 16:45:30 2000 Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA09233 for ; Thu, 23 Nov 2000 16:45:27 -0500 Received: from localhost (fgonzale@localhost) by lauca.usach.cl (8.10.0.Beta12/8.10.0.Beta10) with ESMTP id eANLge722517 for ; Thu, 23 Nov 2000 18:42:40 -0300 (CDT) Date: Thu, 23 Nov 2000 18:42:40 -0300 (CDT) From: Fdo Danilo Gonzalez Nilo To: chemistry@ccl.net Subject: Protein docking Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all! (again..) I'm looking for some references about the protein docking and interaction between proteins. I will appreciate if you can send me some references about this subject. I will summarize the answers. Thanks a lot! Dr. Fernando D. Gonzalez-Nilo University of Santiago de Chile Faculty of Chemistry and Biology, Casilla 40, Correo 33, Santiago, Chile