From SANTOS@BMSUEM11.bitnet Tue Dec 8 09:29:51 1992 Message-Id: <199212080841.AA26850@oscsunb.ccl.net> Date: Tue, 08 Dec 92 09:29:51 GMT From: "D.A. dos Santos" Subject: MOPAC6/IBM3090 Version To: chemistry@ccl.net Dear Netters: Does anyone know the address of a ftp site (public domain) where I can download an IBM 3090 version of MOPAC6? Thanks a lot for your help, Donizetti A. dos Santos Service de Chimie des Materiaux Nouveaux Universite Mons Hainaut Mons - Belgium e-mail: santos at BMSUEM11.BITNET From arne@mango.mef.ki.se Tue Dec 8 09:43:12 1992 Date: Tue, 8 Dec 92 09:43:12 GMT From: arne@mango.mef.ki.se (Arne Elofsson) Message-Id: <9212080943.AA02104@mango.mef.ki.se> To: CHEMISTRY@ccl.net Subject: Fluctuations in proteins Dear Netters. I am interested in using average fluctuations during a specific time as a method for examing the quality of different MD-simulations. Does anyone know if this has been done since Morgan, McCammon and Northrup in 1983. The only later paper I know that discussed this is by Post, Dobson and Karplus in 1989. None of these papers discuss any thoretical origin of the time dependence of these fluctuations. I guess that some polymer scientists know more about this than I do. I would appreciate any references that can give insight into theories that discuss this subject. sincerely Arne Elofsson From bkaufman@cc.brynmawr.edu Tue Dec 8 08:41:02 1992 Date: Tue, 8 Dec 92 13:41:02 -0500 Message-Id: <9212081841.AA29636@cc.brynmawr.edu> To: chemistry@ccl.net From: bkaufman@cc.brynmawr.edu Subject: calculating refractive indices Dear Netters, Does anyone know how to calculate refractive index of a molecule? I know it can be estimated using molar refractivities for each bond , but I can't find a table of these that includes a C=N bond. Is there a better way to calculate this property, maybe using computationally obtained values for polarizability? Thanks in advance, Brad Kaufman Bryn Mawr College bkaufman@cc.brynmawr.edu From BOYD_DONALD_B@INET.D48.LILLY.COM Sat Dec 8 10:30:03 1992 Date: 08 Dec 1992 15:30:03 -0500 (EST) From: "DONALD B. BOYD" Subject: new book for computational chemistry To: chemistry@ccl.net Message-Id: <01GS2T42YFTU8WW08H@INET.D48.LILLY.COM> REVIEWS IN COMPUTATIONAL CHEMISTRY is a book series that brings together renowned experts to give accounts of research in the many facets of computer-aided chemistry, such as molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). Many chapters in the series are written as tutorials for beginners. The authors provide necessary background and theory, strategies for implementing the methods, pitfalls to avoid, applications, and references. The topics are covered in a thorough, timely fashion to be of interest to both practitioner and student. Included in each volume is a continually updated, comprehensive compendium of software. Listed are hundreds of programs, services, suppliers, and other helpful information. Quite often, the answers to questions posted on the OSC bulletin board can be found in these compendia. The chapters in Volume 3 of REVIEWS IN COMPUTATIONAL CHEMISTRY are: "Optimization Methods in Computational Chemistry" by Tamar Schlick (New York University), "Predicting Three-Dimensional Structures of Oligopeptides" by Harold A. Scheraga (Cornell University), "Molecular Modeling Using NMR Data" by Andrew E. Torda and Wilfred F. van Gunsteren (ETH-Zentrum, Zurich), and "Computer-Assisted Methods in the Evaluation of Chemical Toxicity" by David F. V. Lewis (University of Surrey). Co-editors of the series are K. B. Lipkowitz (IUPUI) and Donald B. Boyd (Lilly Research Laboratories, Indianapolis). In the U.S., Volume 3 (271 pp, ISBN 1-56081-619-8, 1992) can be obtained from VCH Publishers, Inc., 303 NW 12th Ave., Deerfield, Beach, FL 33442, toll-free tel. 1-800-367-8249, fax 1-800-367-8247, or tel. 305-428-5566, fax 305-428-8201. In Germany, contact VCH Verlagsgesellschaft mbH, P.O. Box 10 11 61, D-6940, Weinheim. In the U.K., contact VCH Publishers, 8 Wellington Court, Cambridge, CB1 1HZ. Price $75. A discount of at least 15% will be applied to all volumes obtained under a standing order for the series. Thus, Volume 3 is $60 with a standing order. Volumes 4 and 5 are in preparation. From: BOYD DONALD B (MCVAX0::QSAR) To: VMS MAIL ADDRESSEE (INT::"chemistry@ccl.net") cc: BOYD DONALD B (MCVAX0::QSAR) From richard@TC.Cornell.EDU Tue Dec 8 12:18:03 1992 Date: Tue, 8 Dec 1992 17:18:03 -0500 From: Richard Gillilan Message-Id: <199212082218.AA27892@theory.TC.Cornell.EDU> To: chemistry@ccl.net Subject: Data Flow summary to follow I've had several requests for a summary of the responses to my questions about data flow programs for molecular modeling. I'll post one as soon as the number of responses tapers off. If you sent a message and do NOT want to be quoted, please let me know soon. I'll also include a brief statement of my own experiences. Thanks Richard ------------------------------------------------------------------- stereo pair stereo pair Richard E. Gillilan H H H H Visualization Specialist \ | | \ Cornell Theory Center H--C---C--H H---C---C---H richard@tc.cornell.edu / | | / (607) 254-8757 H H H H -------------------------------------------------------------------