From owner-chemistry@ccl.net Wed Aug 28 08:20:27 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id HAA00767; Wed, 28 Aug 1996 07:39:12 -0400 (EDT) Received: from mail.uni-muenster.de for oestere@uni-muenster.de by bedrock.ccl.net (8.7.5/950822.1) id HAA11335; Wed, 28 Aug 1996 07:39:06 -0400 (EDT) From: Received: from urix4.uni-muenster.de (URIX4.UNI-MUENSTER.DE [128.176.0.71]) by mail.uni-muenster.de (8.7.5/8.7.5) with SMTP id NAA24002 for ; Wed, 28 Aug 1996 13:35:54 +0200 Received: by uni-muenster.de (AIX 3.2/UCB 5.64/4.03) id AA25561; Wed, 28 Aug 1996 13:39:41 +0200 Message-Id: <9608281139.AA25561@urix4.uni-muenster.de> Subject: subscribe To: chemistry@ccl.net (Computer Chemistry List) Date: Wed, 28 Aug 1996 13:39:41 +0200 (MES) X-Mailer: ELM [version 2.4 PL25] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit subscribe oestere@uni-muenster.de From ASZYM@ichuwr.chem.uni.wroc.pl Wed Aug 28 08:20:38 1996 Received: from indigo2 for ASZYM@ichuwr.chem.uni.wroc.pl by www.ccl.net (8.7.5/950822.1) id IAA00881; Wed, 28 Aug 1996 08:16:58 -0400 (EDT) Received: from ichuwr.chem.uni.wroc.pl by indigo2 via SMTP (940816.SGI.8.6.9/930416.SGI) for id OAA03223; Wed, 28 Aug 1996 14:17:17 GMT Received: from ICHUWR/SMTPQueue by ichuwr.chem.uni.wroc.pl (Mercury 1.11); Wed, 28 Aug 96 14:13:50 +0100 Received: from Mailqueue by ICHUWR (Mercury 1.11); Wed, 28 Aug 96 14:13:42 +0100 From: "Andrzej Szymoszek" To: chemistry@www.ccl.net Date: Wed, 28 Aug 1996 14:13:34 GMT+1 Subject: phenyl ring in GROMOS Priority: normal X-mailer: Pegasus Mail v3.1 (R1) Message-ID: <462776CD0@ichuwr.chem.uni.wroc.pl> Dear subscribers, especially Gromos users: I want to make a Gromos simulation of substances, containing -C6H5 ring. Moreover, I want to separate C from H- in the programme version I have they are together, it's a "unified" atom called CR61. Has anyone any experiences or comments? One must change values of parameters. In particular, atoms like CR61 are in a rigid planar ring and for such atoms "improper torsions" (which are in fact "torsion angles") instead of "torsion angles" are to be defined- but what if I separate Cs from Hs? I wonder also whether all six distances and all six inner angles of C-ring have to be introduced into a topology; the respective sixth values can be received from geometry if we have remaining five and if it is planar. Thanks in advance, aszym@ichuwr.chem.uni.wroc.pl Andrzej Szymoszek From owner-chemistry@ccl.net Wed Aug 28 14:20:30 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id OAA03065; Wed, 28 Aug 1996 14:10:25 -0400 (EDT) Received: from dogwood.iam.ubc.ca for sreich@iam.ubc.ca by bedrock.ccl.net (8.7.5/950822.1) id OAA18907; Wed, 28 Aug 1996 14:10:21 -0400 (EDT) Message-Id: <199608281810.OAA18907@bedrock.ccl.net> Received: by dogwood.iam.ubc.ca (1.37.109.16/16.2) id AA242335891; Wed, 28 Aug 1996 11:11:31 -0700 From: Sebastian Reich Subject: workshop announcement To: chemistry@ccl.net Date: Wed, 28 Aug 96 11:11:27 PDT Mailer: Elm [revision: 70.85] Dear coordinators, I would like to post the inclosed workshop announcement in Computational Chemistry Mailing List. Thank you. Sincerely, Sebastian Reich Second International Symposium Algorithms for Macromolecular Modelling Konrad-Zuse-Zentrum Berlin May 21 -- 24, 1997 _______________________________________ The symposium will bring together scientists from various branches of (applied) mathematics, physics, chemistry, and biology who have been working on molecular dynamics and molecular modelling. The emphasis of the symposium is on the numerical and algorithmic challenges to achieve significant gains in the performance and reliability of algorithms for the simulations of proteins, nucleic acids and other polymers. Topics appropriate to the symposium include: advanced time-stepping in molecular dynamics, electrostatics, quantum-classical dynamics, structure determination, and free energy and ensemble calculations. A partial list of speakers includes H.J.C. Berendsen (Groningen), J. Board (Duke), B.R. Brooks (NIH), R.B. Gerber ( Jerusalem), H. Grubm"uller (Munich), W.F. van Gunsteren (ETH), J. Hermans (UNC), M. Holst (Caltech), M. Kuczera (KU), A. Mark (ETH), B. Leimkuhler (UK), S. Reich (ZIB), T. Schlick (NYU), K. Schulten (UIUC), Ch. Sch"utte (ZIB), D. Shalloway (Cornell), R.D. Skeel (UIUC). The workshop is being organized by B.R. Brooks, W.F. van Gunsteren, J. Hermans, A. Mark, B. Leimkuhler, and R.D. Skeel with P. Deuflhard and S. Reich as the local organizing committee. Dealine for registration and submission is Nov. 15, 1996. The number of participants is restricted to about one hundred. Please address any further inquiries to Sebastian Reich Konrad-Zuse-Zentrum Berlin Heilbronner Str. 10 D-10711 Berlin - Germany http://elib.zib-berlin.de:88/MacroMM97/