From Steven.Creve@chem.kuleuven.ac.be Thu Jun 27 03:56:45 1996 Received: from hartree.quantchem.kuleuven.ac.b for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.7.5/950822.1) id DAA00205; Thu, 27 Jun 1996 03:32:52 -0400 (EDT) Received: by hartree.quantchem.kuleuven.ac.be id AA30602 (5.67b/IDA-1.5 for Computational Chemistry List ); Thu, 27 Jun 1996 09:32:12 +0100 Date: Thu, 27 Jun 1996 09:32:11 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:Scaling Factors Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Does anyone know wether scaling factors for B-Half-and-Half-LYP/6-31G** computed vibrational frequencies exist, and if so, where can I find them? Thanks Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From hs@loop.mdy.univie.ac.at Thu Jun 27 06:56:49 1996 Received: from loop.mdy.univie.ac.at for hs@loop.mdy.univie.ac.at by www.ccl.net (8.7.5/950822.1) id GAA00722; Thu, 27 Jun 1996 06:14:25 -0400 (EDT) Received: by loop.mdy.univie.ac.at (940816.SGI.8.6.9/930416.SGI.AUTO) id MAA16331; Thu, 27 Jun 1996 12:10:28 +0200 From: "Hellfried Schreiber" Message-Id: <9606271210.ZM16329@loop.mdy.univie.ac.at> Date: Thu, 27 Jun 1996 12:10:28 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Conference Announcement - ICMSB 97 Cc: biophys@goech.co.at Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii ------------------ FIRST ANNOUNCEMENT ------------------ S E C O N D I N T E R N A T I O N A L C O N F E R E N C E O N M O L E C U L A R S T R U C T U R A L B I O L O Y >> I C M S B 97 << 10.-14. SEPTEMBER 1997 VIENNA, AUSTRIA The first ICMSB, organised by the Biophysical Chemistry subgroup of the Austrian Chemical Society (GOeCH), was held in Vienna in September 1995, and brought together a truly international group of scientists, from the fields of X-ray crystallography, NMR, molecular biology, structure prediction and computer modeling. The ICMSB97 will again bring together leading scientists from the wide range of topics that molecular structural biology encompasses, providing a stimulating forum for interaction and discussion between the different disciplines. The conference will take place in the beautiful central european city of Vienna.The unique blend of culture, history, and natural surroundings makes Vienna a very attractive conference location. The conference will take place from the evening of Wednesday 10. September to the afternoon of Sunday 14. Following the honorary lecture, which will be given by Dr. Max Perutz, on Wednesday evening, the next four days will include plenary lectures given by outstanding scientists from all over the world, plus short communications which will be selected from abstract submissions, and poster sessions. In addition, an entertainment and social programme will provide the participants with a taste of the cultural side of Vienna. Preliminary Programme: Session: Invited Speakers (preliminary): Structure and Prediction S. Benner, H. Michel, D. Moras, G. Rose, B. Rost, M. Sippl Macromolecular Interactions A. Frankel, O. Jardetzky, R. Rigler Catalysis and Drug Design R. Lerner, A. Wlodawer Folding R. Baldwin, K. Dill, F. Hartl, M. Karplus, P. Schuster ------------------------------------------------------------------------------- Participation Fees Early Fee Late Fee (before May 31. 1997) (after May 31. 1997) Regular....................5.000,- ATS...............5.600,- ATS GOeCH Member...............4.000,- ATS...............4.500,- ATS Student....................2.500,- ATS...............3.000,- ATS Accompanying person........1.000,- ATS...............1.500,- ATS The fee for regular participants, GOeCH members, and students, includes the full scientific programme, the Conference Proceedings (which will be published with an ISBN number), lunch from Thursday to Sunday, coffee breaks, and the entertainment programme. Accompanying persons attend only the entertainment programme. Deadlines Early Registration/Abstract Submission May 31. 1997 Please complete and return the attached Pre-Registration Form in order to receive the Second Announcement for ICMSB97, which contains the full scientific and social programmes, and all details necessary for attending the conference, including the procedure for submission of abstracts, and accommodation forms. Conference Secretariat: Biophysical Chemistry Subgroup Dr. Andreas Kungl Gesellschaft Oesterreichischer Chemiker Nibelungengasse 11, A-1010 Wien, Austria Tel. (+43) 1 587 42 49 Fax. (+43) 1 587 89 66 email: biophys@goech.co.at ------------------------------------------------------------------------------- PRE-REGISTRATION FORM Surname.............................First Name................................. Title............................... Dept./Institute................................................................ Street......................................................................... City/State..........................Country/Postcode........................... Tel.................................FAX........................................ E-mail......................................................................... Please circle the appropriate category: Regular / GOeCH Member / Student Do you intend to bring (an) accompanying person(s): Yes / No -------------------------------------------------------------------------------- -- +-----------------------------------------------------------------------------+ | | | Hellfried Schreiber, Ph.D. | | | +---------------------------------------+-------------------------------------+ | | | | Institute for Theoretical Chemistry | | | Theoretical Biochemistry Group | Mail: hs@mdy.univie.ac.at | | Waehrigerstrasse 17 | Voice: +43 1 40480 - 618 | | A-1090 Wien, Austria, Europe | FAX: +43 1 4028525 | | | | +-----------------------------------------------------------------------------+ From JOUBERT@physnet.phys.wits.ac.za Thu Jun 27 09:56:49 1996 Received: from caesar.wits.ac.za for JOUBERT@physnet.phys.wits.ac.za by www.ccl.net (8.7.5/950822.1) id JAA01582; Thu, 27 Jun 1996 09:35:10 -0400 (EDT) Received: from physnet.phys.wits.ac.za by caesar.wits.ac.za (SMI-8.6/SMI-SVR4) id PAA04807; Thu, 27 Jun 1996 15:35:10 -0200 Received: from PHYSNET/SpoolDir by physnet.phys.wits.ac.za (Mercury 1.21); 27 Jun 96 15:34:30 GMT +2:00 Received: from SpoolDir by PHYSNET (Mercury 1.21); 27 Jun 96 15:34:18 GMT +2:00 From: "Dr. Daniel Joubert" Organization: Wits University Physics Dept. To: chemistry@www.ccl.net Date: Thu, 27 Jun 1996 15:34:14 GMT + 2:00 Subject: help Reply-to: joubert@physnet.phys.wits.ac.za X-pmrqc: 1 Return-receipt-to: joubert@physnet.phys.wits.ac.za Priority: normal X-mailer: Pegasus Mail/Windows (v1.11a) Message-ID: <17A7AD63E5@physnet.phys.wits.ac.za> from Dr Daniel Joubert: joubert@physnet.phys.wits.ac.za Department of Physics, University of the Witwatersrand, P O Wits 2050, Johannesburg, South Africa Phone: +27-11-7162059, Fax: +27-11-3398262 From joubert@physnet.phys.wits.ac.za Thu Jun 27 10:19:48 1996 Received: from caesar.wits.ac.za for joubert@physnet.phys.wits.ac.za by www.ccl.net (8.7.5/950822.1) id JAA01670; Thu, 27 Jun 1996 09:45:01 -0400 (EDT) Received: from physnet.phys.wits.ac.za by caesar.wits.ac.za (SMI-8.6/SMI-SVR4) id PAA05147; Thu, 27 Jun 1996 15:45:04 -0200 Received: from PHYSNET/SpoolDir by physnet.phys.wits.ac.za (Mercury 1.21); 27 Jun 96 15:44:24 GMT +2:00 Received: from SpoolDir by PHYSNET (Mercury 1.21); 27 Jun 96 15:44:11 GMT +2:00 Received: from physnet.phys by physnet.phys.wits.ac.za (Mercury 1.21); 27 Jun 96 15:44:10 GMT +2:00 Message-ID: <31D28EF2.7D35@physnet.phys.wits.ac.za> Date: Thu, 27 Jun 1996 15:38:58 +0200 From: Daniel Joubert Reply-To: joubert@physnet.phys.wits.ac.za Organization: University of the Witwatersrand X-Mailer: Mozilla 3.0b4Gold (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Summer School, Density Functionals: Theory and Applications Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Tenth Chris Engelbrecht Summer School in Theoretical Physics will be held from 20 to 29 January 1997 near Cape Town in South Africa. The theme is 'Density Functionals: Theory and Applicitons'. For more information send an email message to with subject 'information' to: dftsa@physnet.phys.wits.ac.za or point your browser to: http://sunsite.wits.ac.za/wits/fac/science/physics/dftsa.html Daniel Joubert joubert@physnet.phys.wits.ac.za From s196232@ccs.sogang.ac.kr Thu Jun 27 10:56:48 1996 Received: from ccs.sogang.ac.kr for s196232@ccs.sogang.ac.kr by www.ccl.net (8.7.5/950822.1) id KAA02092; Thu, 27 Jun 1996 10:47:12 -0400 (EDT) Received: from localhost by ccs.sogang.ac.kr (8.7.5/Sogang) id XAA03351; Thu, 27 Jun 1996 23:44:31 +0900 (KST) Date: Thu, 27 Jun 1996 23:44:30 +0900 (KST) From: Lee Tae Bum X-Sender: s196232@ccs To: chemistry@www.ccl.net Subject: molecular dynamics Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLer, I would like to get the information about molecular dynamics simulation. I try to operate the molecular dynamics using HyperChem 4.5. It is fundamental source that I search for. Any books or references are helpful to me. In expectation of your answer... Truly yours, From rholovac@tc.cornell.edu Thu Jun 27 15:56:52 1996 Received: from theory.tc.cornell.edu for rholovac@tc.cornell.edu by www.ccl.net (8.7.5/950822.1) id PAA03436; Thu, 27 Jun 1996 15:27:22 -0400 (EDT) Received: from [128.84.181.80] (JONAMAC.TC.CORNELL.EDU [128.84.181.80]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id PAA22723; Thu, 27 Jun 1996 15:14:24 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 27 Jun 1996 15:18:12 -0500 To: rholovac@TC.Cornell.EDU From: rholovac@TC.Cornell.EDU (Rachael Holovach) Subject: Please respond ASAP (vw) Cc: jeanne@TC.Cornell.EDU You are a part of the Cornell Theory Center database, which receives information regarding Virtual Workshops. Please respond to this test only if you DO NOT wish to remain on this mailing list. From rholovac@tc.cornell.edu Thu Jun 27 16:11:07 1996 Received: from theory.tc.cornell.edu for rholovac@tc.cornell.edu by www.ccl.net (8.7.5/950822.1) id PAA03366; Thu, 27 Jun 1996 15:19:22 -0400 (EDT) Received: from [128.84.181.80] (JONAMAC.TC.CORNELL.EDU [128.84.181.80]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id PAA22255; Thu, 27 Jun 1996 15:18:00 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 27 Jun 1996 15:21:23 -0500 To: rholovac@TC.Cornell.EDU From: rholovac@TC.Cornell.EDU (Rachael Holovach) Subject: Please respond ASAP (nih) Cc: jeanne@TC.Cornell.EDU You are a part of the Cornell Theory Center database which receives information regarding Scientific Symposiums. Please respond to this test only if you DO NOT wish to remain on this mailing list. From rholovac@tc.cornell.edu Thu Jun 27 16:19:21 1996 Received: from theory.tc.cornell.edu for rholovac@tc.cornell.edu by www.ccl.net (8.7.5/950822.1) id PAA03363; Thu, 27 Jun 1996 15:19:19 -0400 (EDT) Received: from [128.84.181.80] (JONAMAC.TC.CORNELL.EDU [128.84.181.80]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id PAA26054; Thu, 27 Jun 1996 15:17:37 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 27 Jun 1996 15:21:05 -0500 To: rholovac@TC.Cornell.EDU From: rholovac@TC.Cornell.EDU (Rachael Holovach) Subject: Please respond ASAP (dx) Cc: jeanne@TC.Cornell.EDU You are a part of the Cornell Theory Center database, which receives information regarding Data Explorer Workshops. Please respond to this test only if you DO NOT wish to remain on this mailing list. From rholovac@tc.cornell.edu Thu Jun 27 16:23:13 1996 Received: from theory.tc.cornell.edu for rholovac@tc.cornell.edu by www.ccl.net (8.7.5/950822.1) id PAA03542; Thu, 27 Jun 1996 15:51:39 -0400 (EDT) Received: from [128.84.181.80] (JONAMAC.TC.CORNELL.EDU [128.84.181.80]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id PAA47173; Thu, 27 Jun 1996 15:08:56 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 27 Jun 1996 15:13:39 -0500 To: rholovac@TC.Cornell.EDU From: rholovac@TC.Cornell.EDU (Rachael Holovach) Subject: Please respond ASAP (sp,pvm,ksr) Cc: jeanne@TC.Cornell.EDU You are a part of the Cornell Theory Center database, which receives information regarding Parallel Programming Workshops. Please respond to this test only if you DO NOT wish to remain on this mailing list.