From grzesb@asp.biogeo.uw.edu.pl Mon Jan 17 07:50:56 1994 Received: from asp.biogeo.uw.edu.pl for grzesb@asp.biogeo.uw.edu.pl by www.ccl.net (8.6.4/930601.1506) id HAA24497; Mon, 17 Jan 1994 07:31:57 -0500 Received: by asp.biogeo.uw.edu.pl (5.61/1.34) id AA11757; Mon, 17 Jan 94 13:35:08 +0100 Date: Mon, 17 Jan 94 13:35:08 +0100 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9401171235.AA11757@asp.biogeo.uw.edu.pl> To: CHEMISTRY@ccl.net Subject: semiempirical dft Dear Netters, I am interested in semiempirical DFT. Do you know (or have you heard) about such approach ? Semiepirical DFT is (or maybe '' would be'') a method similar to semiempirical method in QM ( like MNDO, INDO etc.) but instead of wave function it uses density (or maybe monopoles,dipoles quadrupoles etc. of density or density matrix coefficients) and some empirical coefficient. ANY ARTICLE - CONTACT - or other informations are welcomed. I will summarize if there is any interest in this topic . Grzegorz Bakalarski From cramer@chemsun.chem.umn.edu Mon Jan 17 11:50:48 1994 Received: from chemsun.chem.umn.edu for cramer@chemsun.chem.umn.edu by www.ccl.net (8.6.4/930601.1506) id LAA26116; Mon, 17 Jan 1994 11:11:01 -0500 Received: from localhost (cramer@localhost) by chemsun.chem.umn.edu (8.6.4/8.6.4) id KAA17173; Mon, 17 Jan 1994 10:07:56 -0600 From: Christopher Cramer Message-Id: <199401171607.KAA17173@chemsun.chem.umn.edu> Subject: San Diego ACS symposium of interest To: chemistry@ccl.net Date: Mon, 17 Jan 94 10:07:55 CST Cc: vepa@tigger.mel.dbe.csiro.au, mf12101@uc.msc.edu (Don Truhlar) X-Mailer: ELM [version 2.3 PL0] FYI, Structure and Reactivity in Aqueous Solution Symposium to be held at the San Diego meeting of the American Chemical Society, Spring 1994 (Chris Cramer and Don Truhlar, organizers) Monday Morning, March 14, 1994 Structure and Reactivity in Aqueous Solution. Session I. Energetics. Session Chair: D. G. Truhlar (University of Minnesota, Dept. of Chemistry) J. Tomasi (University of Pisa, Dept. of Chemistry and Industrial Chemistry) When and How to Use Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian M. C. Zerner (University of Florida, Dept. of Chemistry) Modeling Electronic Spectroscopy in Solution D. A. Liotard (University of Bordeaux, Laboratory of Theoretical Chemistry) and G. D. Hawkins, G. C. Lynch, D. J. Giesen, J. W. Storer, C. J. Cramer, and D. G. Truhlar (University of Minnesota, Department of Chemistry) Implementation and Results of Quantum Mechanical Continuum Solvation Models A. D. J. Haymet (University of Sydney, School of Chemistry) The Dissociation of Water: Analysis of the CF1 Central Force Model of Water contributed - L. R. Pratt and G. Tawa (Los Alamos National Laboratory) Calculation of Electrostatic Contributions to Solvation Free Energies Using Continuum Models of Solvation Monday Afternoon, March 14, 1994 Structure and Reactivity in Aqueous Solution. Session II. Dynamics. Session Chair: C. J. Cramer (University of Minnesota, Dept. of Chemistry) S. L. Chan, P. Tole, and C. Lim (University of Toronto, Dept. of Medical Genetics) A Combined Quantum Mechanical and Continuum Dielectric Approach to Treating Reactions in Solution E. Clementi and G. Corongiu (Studi Superiori Sardegna, Centro Ricerca Sviluppo) A Liquid Water Model and Solution Studies from Molecular Dynamics with Quantum Mechanically Derived Potentials K. Ando and J. T. Hynes (University of Colorado, Dept. of Chemistry and Biochemistry) How Do Acids Ionize in Water? B. C. Garrett and G. K. Schenter (Pacific Northwest Laboratories) and D. G. Truhlar (University of Minnesota, Department of Chemistry) Effects of Nonequilibrium Solvation on Rates of Reaction in Aqueous Solution contributed - B. J. Schwartz and P. J. Rossky (UT Austin, Dept. of Chemistry) Quantum Nonadiabatic Simulation of the Aqueous Solvated Electron : Transient Spectroscopy and Solvation Dynamics Tuesday Morning, March 15, 1994 Structure and Reactivity in Aqueous Solution. Session III. Organic Reactions 1. Session Chair: G. R. Famini (U.S. Army ERDEC) A. Warshel (University of Southern California, Dept. of Chemistry) Semiempirical and Ab Initio Approaches for Simulation of Chemical Processes in Solution S. C. Tucker (University of California Davis, Dept. of Chemistry) Theoretical Models of Anisole Hydrolysis in Supercritical Water J. Gao (State University of New York Buffalo, Dept. of Chemistry) Simulating Chemical Reactions in Solution with the Combined Quantum Mechanical and Classical Approach J. Bertran, J. M. Lluch, A. Gonzalez-Lafont, V. Dillet, and V. Pérez (Autonomous University of Barcelona, Dept. of Chemistry) Transition State Structures: From Gas Phase to Solution contributed - V. B. Luzhkov and C. A. Venanzi (NJIT, Dept. of Chemistry) AM1/Langevin Dipole Study of Phenyl Ester Cleavage by Beta-Cyclodextrin Tuesday Afternoon, March 15, 1994 Structure and Reactivity in Aqueous Solution. Session IV. Organic Reactions 2. Session Chair: J. Damewood (Zeneca Pharmaceuticals) W. L. Jorgensen (Yale University, Dept. of Chemistry) Organic Reactions and Interactions in Water J.-L. Rivail (University of Nancy I, Laboratory of Theoretical Chemistry) Water Assisted Reactions in Aqueous Solution C. S. Wilcox (University of Pittsburgh, Dept. of Chemistry) Synthetic Systems for Molecular Recognition and Self-Assembly in Aqueous Solutions J. J. Gajewski and N. L. Brichford (Indiana University, Dept. of Chemistry) Factor Analysis of Solvent Effects on Reactions: Applications to the Claisen Rearrangement Wednesday Morning, March 16, 1994 Structure and Reactivity in Aqueous Solution. Session V. Hydrophobic Effects. Session Chair: D. Thirumalai (University of Maryland, Dept. of Chemistry) R. Breslow (Columbia University, Department of Chemistry) Hydrophobic and Antihydrophobic Effects on Organic Reactions in Aqueous Solutions J. B. F. N. Engberts (University of Groningen, Department of Chemistry) Enforced Hydrophobic Interactions in the Acceleration of Diels- Alder Reactions in Water S. J. Wodak and D. Van Belle (Free University of Brussels, Institute for Study of the Conformation of Biological Macromolecules) Influence of Water Models on Computed Hydration and Association Properties of Non-polar Solutes R. B. Hermann (Eli Lilly Research Laboratories) Development of Surface Area Methods for the Calculation of Hydrophobic Interactions contributed - E. M. Boczko and C.. L. Brooks, III (CMU, Dept. of Chemistry) The Unfolding Free Energy Surface for a 48 Residue Three Helix Bundle Thursday Morning, March 17, 1994 Structure and Reactivity in Aqueous Solution. Session VI. Proteins. Session Chair: J. Skolnick (Scripps Research Institute) K. M. Merz, Jr. and D. S. Hartsough (Penn State University, Dept. of Chemistry) Protein Dynamics in Aqueous and Non-aqueous Environments H. A. Scheraga (Cornell University, Dept. of Chemistry) Hydration of Amino Acids and Polypeptides L. Walters and D. Hecht (Scripps Research Institute, Dept. of Molecular Biology) Infrared Studies of Solvation Shell Hydrogen Bonding: Implications for Understanding Hydrophobic and Hofmeister Effects J. W. Petrich (Iowa State University, Dept. of Chemistry) Probing Solvation by Alcohols and Water with 7-Azaindole contributed - S.-B. Zhu, M. R. Philpott, and J. N. Glosli (IBM Almaden) Structure of Hydradtion Shells Near Surfaces Thursday Afternoon, March 17, 1994 Structure and Reactivity in Aqueous Solution. Session VII. DNA, Interfaces, and Electron Transfer. Session Chair: M. Berkowitz (University of North Carolina, Dept. of Chemistry) A. Pohorille and M. A. Wilson (UCSF, Dept. of Pharmaceutical Chemistry Molecular Dynamics Studies of Structure and Functions of Water- membrane Interfaces I. Benjamin (University of California, Santa Cruz, Dept. of Chemistry) Dynamics of Electron Transfer across the Water-Metal Interface X. Song and R. A. Marcus (Caltech, Division of Chemistry) Dynamics of Electron Transfers in Aqueous Solution D. L. Beveridge, R. Nirmala, K. McConnel, M. Young, and G. Ravishanker (Wesleyan University, Dept. of Chemistry) Molecular Dynamics of DNA Including Water and Counterions -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 (612) 624-0859 From raman@bioc01.uthscsa.edu Mon Jan 17 12:50:58 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.4/930601.1506) id MAA26356; Mon, 17 Jan 1994 12:07:01 -0500 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Mon, 17 Jan 1994 11:07:50 -0600 (CST) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA19811; Mon, 17 Jan 94 11:07:30 CST From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9401171707.AA19811@bioc01.uthscsa.edu> Subject: NMR - Macromolecular Structure.. To: chemistry@ccl.net Date: Mon, 17 Jan 1994 11:07:29 -0600 (CST) X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1057 Dear CCL readers: I am in the process of setting up a NMR & Macromolecular Structure Newsgroup. Both COMPUTATIONAL and STRUCTURE SOLVING problems from an NMR perspective will be addressed. All those willing to support this initiative please respond to me 'directly'! Thank you very much. Cheers -raman -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry c.raman@launchpad.unc.edu UTHSCSA 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From mercie@med.cornell.edu Mon Jan 17 13:50:49 1994 Received: from cumc.cornell.edu for mercie@med.cornell.edu by www.ccl.net (8.6.4/930601.1506) id NAA27062; Mon, 17 Jan 1994 13:45:20 -0500 Received: from localhost (mercie@localhost) by cumc.cornell.edu (8.6.4/ECH1.13) id NAA07292; Mon, 17 Jan 1994 13:43:42 -0500 Date: Mon, 17 Jan 1994 13:43:41 -0500 (EST) From: Gustavo Mercier Subject: molecular properties package for STO To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Netters! Is anyone familiar with a molecular properties package written for slater type orbitals (STO)? Particularly, for the computation of electric fields and magnetic properties. gus mercier mercie@cumc.cornell.edu From landman@hal.physics.wayne.edu Mon Jan 17 21:51:01 1994 Received: from CMS.CC.WAYNE.EDU for landman@hal.physics.wayne.edu by www.ccl.net (8.6.4/930601.1506) id VAA00886; Mon, 17 Jan 1994 21:13:31 -0500 Received: from hal.physics.wayne.edu by CMS.CC.WAYNE.EDU (IBM VM SMTP V2R2) with TCP; Mon, 17 Jan 94 21:14:44 EST Received: by hal.physics.wayne.edu (4.1/SMI-4.1) id AA02023; Mon, 17 Jan 94 21:13:30 EST Date: Mon, 17 Jan 94 21:13:30 EST From: landman@hal.physics.wayne.edu (Joe Landman) Message-Id: <9401180213.AA02023@hal.physics.wayne.edu> To: CHEMISTRY@ccl.net Subject: Hyperchem 3.0 Fellow Netlanders: I am using HyperChem 3.0, and I wish to extract the position and velocity information from a molecular mechanics run to use in a different program. HyperChem allows me to save the poisiotn and velocity in a file (called a snapshot file). In the manuals for the product, they give the format of these snapshot files. However, I wrote some code to read the data and write it into the format I needed (Babel doesnt seem to support HyperChem), and my code did not appear to be working. After about .5 frustrating hours of debugging, I decided to look directly at the snapshot file. After viewing it on my PC with an editor (Hex editor in Norton Utils), I am not sure if the format published in the manual corresponds with what is in the file. Has anyone done what I am trying to do? If so, I would appreciate seeing some of your code (C, Fortran, Basic, Pascal, Rexx, etc). The HyperChem 3.0 I am running is running on my office PC under Win OS/2 (under OS/2 2.1) on a 16 meg ram, 600+ meg hard disk 386sx machine (slow compared to the machines I like to use :-) ). I am trying to take a little "hot" cyclohexane and make a movie (well, actually give it to my father who will make a rendered movie out of it and present it with his manager at an ACS meeting in Feb or March). The cyclohexane seems to be well behaved, and I can replay the movie via HyperChem, but I dont want to use HyperChem to make the final movie. Any thoughts would be appreciated, pointers, flames, or otherwise! Thanks in advance! Joe Landman Graduate Student (PhD) Department of Physics and Astronomy, Wayne State University, Detroit, MI 48127 (313) 577-2720 (voice) 3932 (fax) landman@hal.physics.wayne.edu