From chemistry-request@ccl.net Mon Feb 24 05:58:14 1992 Date: Mon, 24 Feb 92 11:28:20 ITA From: davide proserpio Subject: problem of connection To: CHEMISTRY@ccl.net Status: R HI, I AM NEW TO THE WORLD OF THE NETWORKS AND I HAVE A PROBLEM OF CONNECTION. ANYONE CAN HELP ME? I AM TRYING TO CONNECT A SILICON GRAPHICS PERSONAL IRIS WITH THE NETWORK. I HAVE A MODEM TELEBIT 2500 AND ALL THE NECESSARY SOFTWARE. UNFORTUNALTELY I HAVE NOT A DIRECT TELEPHONE LINE. MY TELEPHONE LINE IS CONNECTED TO A SWITCH BOARD, AND WITH UUCP IT SEEMS IMPOSSIBLE TO DIAL A NUMBER VIA THE SWITCH BOARD. THIS PROBLEM IS EASILY SOLVED USING MY MAC WITH VERSATERM OR OTHER EMULATION PROGRAMS. BUT I DON'T KNOW HOW TO BYPASS THE SWITCH BOARD WITH MY WORKSTATION. ANY SUGGESTION WILL BE VERY HELPFUL. THAK YOU VERY MUCH DAVIDE PROSERPIO PLEASE ANSWER DIRECTLY TO ME : STINCH AT IMISIAM.MI.CNR.IT From bender Mon Feb 24 08:01:59 1992 Date: Mon, 24 Feb 92 07:45:52 EST From: bender@ccl.net To: chemistry@ccl.net Status: R >From sunc.ccl.net!cis.ohio-state.edu!zaphod.mps.ohio-state.edu!ncar!gatech !hubcap!fpst Fri Feb 21 21:02:32 1992 Path: sunc.ccl.net!cis.ohio-state.edu!zaphod.mps.ohio-state.edu!ncar!gatech !hubcap!fpst From: CHEKARNA@ubvm.cc.buffalo.edu Newsgroups: comp.parallel Subject: Computational Chemistry and NLO Workshop Message-ID: <1992Feb21.152034.14304@hubcap.clemson.edu> Date: 21 Feb 92 01:07:06 GMT Sender: usenet@acsu.buffalo.edu Organization: University at Buffalo Lines: 86 Approved: parallel@hubcap.clemson.edu Apparently-To: comp-parallel@cis.ohio-state.edu Nntp-Posting-Host: ubvm.cc.buffalo.edu ===================================================================== === Workshop Announcement -------- ------------ COMPUTATIONAL CHEMISTRY and NONLINEAR OPTICAL MATERIALS May 18 to 20, 1992 at WRIGHT LABORATORY/MATERIALS LAB, POLYMER BRANCH, Wright-Patterson AFB, Dayton, OH The objectives of the workshop are: 1. To review the current status of theory and computational methods to model nonlinear optical (NLO) materials. 2. To provide demonstration of existing quantum chemistry programs for modeling NLO materials. 3. To present key issues in theoretical modeling and identify future opportunities in the area of NLO materials. Main Speakers ------------- R. J. Bartlett (U. of Florida) H. F. Hameka (U. of Pennsylvania) H. A. Kurtz (Memphis State U.) P. N. Prasad (SUNY at Buffalo) M. A. Ratner (Northwestern U.) C. C. J. Roothaan (U. of Chicago) -------------------------------------------------------------- Workshop Organizers 1. Douglas S. Dudis 2. Shashi P. Karna Wright Laboratory Photonics Research Lab WL/MLBP Department of Chemistry Wright-Patterson AFB, OH 45433 SUNY at Buffalo Buffalo, NY 14214 Phone: (513) 255-9148 Phone: (716) 831-3010 Fax : (513) 255-9157 Fax : (716) 831-2447 e-mail: e-mail: dudisds@apollo.ml.wpafb.af.mil chekarna@ubvm.cc.buffalo.edu Registration: ------------ For an early registration, send the completed registration form (enclosed) with a fee of $80.00 (eighty), payable to "computational NLO workshop", to Shashi Karna on the above address. Acommodations: -------------- A block of rooms has been reserved in the Hope Hotel at Wright- Patterson ($40.00 for single and $45.00 for double room per night) under "computational chemistry workshop." Interested persons should call the Hope Hotel directly at (513) 879-2696. The rooms are available on a first come first basis. For further information, please contact Douglas Dudis (Wright-Patterson AFB, WL/MLBP). REGISTRATION FORM Name _______________________________________________________ LAST FIRST MIDDLE Mailing Address ________________________________________________ ________________________________________________ ________________________________________________ ________________________________________________ Affiliation ________________________________________________ Visa type ___________________ (for foreign nationals) Telephone Number ____________________ e-mail if any ____________________ FAX if any ____________________ From jkl@ccl.net Mon Feb 24 09:56:01 1992 Date: Mon, 24 Feb 1992 09:55:58 -0500 From: jkl@ccl.net To: chemistry@ccl.net Subject: RE: Protein's isoelectric point Status: R Forwarding to the list ---------- Begin Forwarded Message ---------- >From doelz@urz.unibas.ch Sat Feb 22 02:55:23 1992 Date: Sat, 22 Feb 1992 08:53:28 +0100 From: Reinhard Doelz To: chemistry-request Subject: RE: Protein's isoelectric point The GCG program package has a ISOELECTRIC program in it. PEPTIDESORT can do it even on fragments generated on the fly by simulated cleavage with proteolytic enzymes. Regards Reinhard ************************************************************************ Dr. Reinhard Doelz * EAN doelz@urz.unibas.ch Biocomputing * DECNET 20579::48130::doelz Biozentrum der Universitaet * X25 psi%022846211142::embnet Klingelbergstrasse 70 * FAX x41 61 261- 6760 CH 4056 Basel * TEL x41 61 267- 2076 or 2247 ************************************************************************ ----------- End Forwarded Message ----------- From chemistry-request@ccl.net Mon Feb 24 11:33:24 1992 Date: Mon, 24 Feb 92 17:00:14 GMT From: Laurent De Windt Subject: Problems using Gaussian 90, Revision J. To: CHEMISTRY@ccl.net Status: R Sir, I am using Gaussian 90 for several months, but recently, carrying out geometry optimizations and frequency analysis for large organic molecules, I met several problems. The most striking to me is the following : ------------------------------- At the RHF/3-21G level, I try to optimize the geometry of a hexamer of acrylonitrile (44 atoms). The program read the data file (link101), estimates the force constants (link103) and then, as soon as it enters link202, it returns the following error message : "VARIABLE INDEX OF 3000 ON CARD 50 IS OUT OF RANGE. NVAR=126" I can't even get the cartesian coordinates of the atoms. It happens at the RHF/STO-3G level too, and with the AM1 method as well. Moreover, no problem is encountered with the same molecule in an other conformation. ------------------------------- The second problem arises with the same kind of compound, the commands entered are : RHF/3-21G FREQ GEOM=DIHEDRAL SCF=DIRECT The job is stopped in link401 (orbital symmetries) and the following messages are returned : Program executing at word zero <<< LM FramePkg PointerBlk corrupted >>> <<< Register dump and traceback will be attempted >>> PROJECTED INDO GUESS. : CPU-D stopped at P = 00a in "" <<< FramePkg PointerBlk ($LM00 = LM[01113-01115], below) may be corrupted >>> $fpptr: 0000000000000000000000 $fpsegl: 0000000000000000000000 $fptop: 0000000000000000000000 A0: 00000000000 0 S0: 0000000000000000000000 0 A1: 00001532627 439703 S1: 0000000000000000000000 0 A2: 00000000000 0 S2: 0000000000000000000000 0 A3: 00000000000 0 S3: 0000000000000000000000 0 A4: 00000000000 0 S4: 0000000000000000000000 0 A5: 00000000000 0 S5: 0000000000000000000000 0 A6: 00000000000 0 S6: 0000000000000000000000 0 A7: 00000000000 0 S7: 0000000000000000000000 0 VM = 0000000000000000000000 VL = 0 = 64 LA = 910353 = 03362021 <<< Traceback terminated: Address out of range >>> Thank you for your help. D. Mathieu My mail adress is: MAT at FRSAC11.BITNET From chemistry-request@ccl.net Mon Feb 24 12:57:08 1992 From: rs0thp@rohmhaas.com (Dr. Tom Pierce) Subject: Call for Papers To: chemistry@ccl.net Date: Mon, 24 Feb 92 12:29:57 EST Status: R There is a rapidly approaching deadline for the Washington D.C. A.C.S. meeting. The session chairmen are given below for the various symposia. To encourage presentations electronic abstracts can also be submitted. Symposia chairpeople are solicited for the 'unscheduled' symposia if you are interested. I have also listed the upcoming dates for Future ACS meetings Thanks for your time. TOm Pierce Future Symposia of the COMP division of the ACS Washington Meeting August 23-28 1992. Four copies of 150 Word Abstract (Original on ACS Abstract Form) due by April 15, 1992 to respective chairmen (Send Electronic copies to rs0thp@rohmhaas.com). Genome Information- Dr. Steve Heller, Building 005 Rm 337, USDA ARS BARC-W, Beltsville, MD 20705-2350. 301-504-6055 / FAX 301-504-6231, srheller@asrr.arsusda.gov (tentatively Monday) General Computational Chemistry - Poster and Oral Sessions - Dr. Thomas Pierce, Rohm and Haas, P.O. Box 219, Bristol PA 19007, 215-785-8989 - rs0thp@rohmhaas.com(tentatively Monday) Rapid Methods of Computational Chemistry (tentatively Tuesday Aug. 25th.), Dr. Allen Richon 314-567-3927 fax 314-997-6760 Molecular Mechanics Force Fields - Dr. Thomas Pierce, Rohm and Haas, P.O. Box 219, Bristol PA 19007, 215-785-8989 - rs0thp@rohmhaas.com (tentatively Wednesday) Computer Networks and Chemistry Dr. Dennis Gerson, IBM Comp.,1503 LBJ Freeway, Dallas, TX 75234-6032, (214)-406-7452 gerson%dfwvm04@vnet.ibm.com(tentatively Thursday) Structure Searching - Dr. G.W. Milne, Building 37, Room 5C28,NIH, Bethesda, MD 20892 301- 402-3115 (GWA22@CAS)(tentatively Friday) Denver, March 28-April 2, 1993 Program Chair: Dr. Phil Kutzenco, American Cyanamid Co., 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060, fax -203-321-2298, (203) 321-2377 Four copies of 150 Word Abstract (Original on ACS Abstract Form) due by December 1, 1992 to respective chairmen (Send Electronic copies to rs0thp@rohmhaas.com). Solvation Models - Dr. Allen Richon, 314-567-3927 fax 314-997-6760 Computational Analytical Chemistry - Prof. Gary Small, Dept. of Chemistry, Univ. of Iowa,Iowa City, IA 52242. 319-355-1370 General Computational Chemistry- Poster and Oral Sessions- Dr. Phil Kutzenco, American Cyanamid Co., 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060, fax-203-321-2298, (203) 321-2377 Chicago August 22-27 , 1993 Electronic Notebooks - Joint with CINF - Dr. Thomas Pierce, Rohm and Haas, P.O. Box 219,Bristol PA 19007, 215-785-8989 Modeling of Polymer Properties - Co-Sponsored with PMSE Related Symposia: Advances in Radiopharmaceutical Drug Design Computatinal Methods in Inorganic Chemistry San Diego, April 10-15 1994 Similarity Searching - Joint with CINF, Organizer- Guenter Grethe from MDL Washington D.C. August 21-26 1994 Anaheim 4/2/95 - 4/7/95 Chicago 8/20/95 - 8/25/95 Future Symposia (unscheduled): Non-Traditional Modeling Frugal Chemist's Software NMR Calculation and Simulation Molecular Modeling Material Simulation and Property Calculation Atmospheric Modeling Environmental Modeling Computational Chemistry Education Scientific Visualizations Multi-media Visualization of Scientific Applications Application of Parallel Processing to Chemical Problems Density Functional Applications of Chemical Systems Reactive Molecular Dynamics QSAR/Chemometrics Methods Modeling of Membranes and Films Modeling Polymer Emulsions Modeling Protein Folding - Fact or Fiction? -- -------------------------------------------------------------------- Sincerely, Thomas Pierce Computer Applications Research | rs0thp@rohmhaas.com Internet Bldg 64C, Rohm and Haas Co. | rs0thp@rohvm1 Bitnet P.O. Box 219 | (215)-785-8989 Voice Bristol, PA 19007 | (215)-781-4204 Fax Official Disclaimer: "The opinions expressed are those of the writer and not the Rohm and Haas Company." From chemistry-request@ccl.net Mon Feb 24 12:58:09 1992 From: rs0thp@rohmhaas.com (Dr. Tom Pierce) Subject: COMP Program for ACS MTG in San. Francisco To: chemistry@ccl.net Date: Mon, 24 Feb 92 12:25:52 EST Status: R Enclosed are the titles and times of presentations for the Computers and Chemistry sessions at the Nat'l ACS Meeting in San Francisco. Hope to see you in San Francisco! COMPUTERS IN CHEMISTRY ACS National Meeting in San Francisco, California Thomas Pierce Program Chair April 5-10, 1992 TUESDAY MORNING A. Rossi and C. Bender Presiding Papers 1-8 Computers In Chemistry Award Symposium for Professor Ernest Davidson TUESDAY AFTERNOON T. H. Pierce Presiding Papers 9-15 Computational Chemistry Poster Session WEDNESDAY MORNING AND AFTERNOON P. Kutzenco and C. H. Reynolds Presiding Papers 16-32 General Computational Chemistry Papers THURSDAY MORNING AND AFTERNOON G. M. Maggiora, D.W. Elrod Presiding Papers 33-40 Chemical Applications of Neural Nets Symposium THURSDAY EVENING G. M. Maggiora, D.W. Elrod Presiding Papers 33-40 Poster Session for Chemical Applications of Neural Nets Symposium 1. Theoretical Bond Energies for Covalent and Ionic Molecules. Stephen R. Langhoff, Charles W. Bauschlichter, Jr. Harry Partridge and Peter Taylor. NASA Ames Research Center, Moffett Field, CA 94035 2. APPLICATIONS OF APPROXIMATELY SIZE-CONSISTENT CORRELATION METHODS TO THE CALCULATION OF EXCITATION ENERGIES AND MOLECULAR PROPERTIES. Robert J. Cave, Department of Chemistry, Harvey Mudd College, Claremont, CA 91711. 3. A quantum Chemical Investigation of Short-lived Species Arising form Hydroxyl Radical Reactions. Charles F. Jackels, Chemistry Department, Wake Forest University, Winston-Salem, North Carolina 27109 4. Potential Dependence of the Effective Attraction in Doped C60. William E. Goff and Philip Phillips, Department of Chemistry, M. I. T. Cambridge, MA. O2139 5. AB INITIO CLUSTER STUDIES OF La2CuO4. R. L. Martin, Los Alamos National Laboratory, Box 1663, T-12, MS B268, Los Alamos, NM 87545. 6. THE EVALUATION AND DESIGN OF MOLECULAR WAVEFUNCTIONS--"ORBITAL IMAGING" BY ELECTRON MOMENTUM SPECTROSCOPY. C.E. Brion. Department of Chemistry, University of British Columbia, Vancouver, BC, CANADA V6T lZ1, and E.R. Davidson, Department of Chemistry, Indiana University, Bloomington, Indiana 474O5, USA. 7. COMPUTATIONAL STUDIES OF THE RING OPENING OF CYCLOPROPANES. Stephen J. Getty, Ernest R. Davidson, and Weston Thatcher Borden, Department of Chemistry, University of Washington, Seattle, Washington 98195. 8. Award Address MELD: A MANY ELECTRON DESCRIPTION. E. R. Davidson, Department of Chemistry, Indiana University, Bloomington, Indiana 474O5. 9. ANALYSIS OF DATA FROM MULTI-COMPONENT FLUID MOLECULAR DYNAMICS SIMULATIONS BY MINIMAL SUBSTRUCTURE IDENTIFICATION. Mark R. Shure, Lee L. Lynn, and Ross Druker, Computer Applications Research, Rohm and Haas Company, 727 Norristown Road, Spring House PA, 19477. 10. COMPUTING OXIDATION POTENTIALS: APPLICATION TO SET REACTIONS IN MICROLITHOGRAPHY. Charles H. Reynolds, Computer Applications Research, Rohm and Haas Company, Spring House, PA 19477. 11. MONTE CARLO POLYMER CONFORMATIONAL ANALYSIS USING MONOMER TYPES By Thomas H. Pierce and Lee L. Lynn, Rohm and Haas Comp., P.O. Box 219. Bristol PA 19007. 12. CALCULATIONS BASED ON THE EIKONAL METHOD.Joel M. Cohen and George R. Famini,U.S. Army Chemical Research, Development and Engineering Center, Aberdeen Proving Ground, Maryland 21010-5423 13. SlMULATION OF COUETTE FLOW OF DUMBBELL FLUID BY NON- EQUILIBRIUM MOLECULAR DYNAMICS. Bogdan Z. Dlugoqorski, Miroslav Grmela and Pierre J. Carreau, Centre de Recherche Appliquee Sur les Polymeres (CRASP), Department of Chemical Engineering, Ecole Polytechnique, Post Box 6079, Station A, Montreal, Quebec, H3C 3A7, Canada 14. SIMULTANEOUS MOLECULAR DYNAMICS. A TOOL FOR CONFORMATIONAL SEARCH IN A SERIES of BIOLOGICALLY ACTIVE ANALOGS. A.Polinsky, ALANEX, Ltd, Laboratories for Molecular Design, 355O General Atomics Ct, San Diego, California 92121-1194 15. PENDANT-CHAIN INTERACTIONS IN MODEL COMPOUNDS FOR POLYMERS. G.R. Famini, P.N. Krishnan, L.A. Burkett, J.O. Jensen. U.S. Army Chemical Research, Development and Engineering Center, Aberdeen Proving Ground, MD, 21O10, Department of Natural Sciences, Coppin State College, Baltimore, 21226, Department of Chemistry, Rutgers University, Camden, NJ, . 16. GEOMETRY OPTIMIZATION VIA A COMBINED AB INITIO/SEMIEMPIRICAL TECHNIQUE. Michael B. Coolidge, The Frank J. Seiler Research Laboratory, United States Air Force Academy, Colorado 80840; James J.P. Stewart, Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs CO 80921 17. 13C NMR INTERPRETIVE LIBRARY SEARCH (INFERCNMR). Velusamy K. Velu and Morton E. Munk, Department of Chemistry, Arizona State University, Tempe, AZ 85287 18. AXIOMATIC ANALYSIS of MEDIUM AND LARGE RING SYSTEMS. Ajav V. Shah Daniel P. Dolata*, Department of Chemistry, University of Arizona, Tucson, AZ 8S721 19. CHEMOMETRIC EVALUATION OF DIFFUSION COEFFICIENT. Inan-Ul-Haque , Departnent of Chemistry, The University of Connecticut, Storrs, CT 06269-3060 20. A THEORETICAL STUDY OF GROWTH MECHANISMS OF THE (110) SURFACE OF DIAMOND FILMS FROM ACETYLENE AND HYDROGEN MIXTURES. Brent H. Besler and William L. Hase, Department of Chemistry, Wayne State University, Detroit, Michigan 48202. Kenneth C. Hass, Research Staff, Ford Motor Company, Dearborn, Michigan 48121. 21. MOLECULAR DESIGN OF CHOLIC ACID HOST RECEPTORS FOR GLUCOSE. S.M. Evans, BOC Technical Center, Murray Hill, NJ O7974, C.A. Venanzi, Chemistry Div.,New Jersey Institute of Technology, Newark, NJ 07102. 22. EXAMINATION OF THE DEGREE OF CONVERGENCE IN AMINO ACID INTERCONVERSIONS WITH THE MOLECULAR DYNAMICS/FREE ENERGY PERTURBATION TECHNIQUE. Joseph J. Urban, and George R. Famini, U.S. Army Chemical Research, Development and Engineering Center, Aberdeen Proving Ground, MD 21010-5423 Wednesday Oral Session 23. MONTE CARLO ESTIMATION OF EXTRACTED PARAMETERS' ERRORS, A.H, Kalantar, Department of Chemistry, University of Alberta, Edmonton, Canada, T6G 2G2 24. GENERATED SIMULATED ANNEALING USED FOR VARIABLE SELECTIONS. Jon M. Sutter and John H. Kalivas, Department of Chemistry, Idaho State University, Pocatello, Idaho 832O9 (USA) 25. A NEW TOOL IN ISOMER ENUMERATION: DEGREE DISTRIBUTION EQUATIONS Theodore I. Bieber and Mark D. Jackson, Department of Chemistry Florida Atlantic University, Boca Raton, Florida 33431. 26. A REDUCED INSTRUCTION ALGORITHM FOR TOPOLOGICAL SYMMETRY PERCEPTION. Velusamy K. Velu and Morton E. Munk, Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604. 27. ON USING THE MOLECULAR GRAPH EQUIVALENT CLASSES FOR THE ISOMER ENUMERATION. J. L. Faulon, Fuel science Program, Pennsylvania State University, 2O9 Academic Project Bldg, University Park, PA 168O1. 28. DETERMINING THE NUMBER OF INDEPENDENT REACTIONS FROM IN SITU SPECTROSCOPIC DATA, M. Garland. O. Prinz, D.W.T. Rippin, Department of Chemical Engineering, Swiss Federal Institute of Technology, Universitatstr. 6, CH-8092 Zurich, Switzerland. 29. MOUSE: A Learning Program for Conformational Analysis. Daniel P. Dolata, W. Patrick Walters, Department of Chemistry, University of Arizona, Tucson, AZ 85721 30. CONFORMATIONAL ANALYSIS OF 4H-1,3,2-BENZODIOXAPHOSPHORIN 2-SULFIDES WITH AB INITIO MOLECULAR ORBITAL CALCULATIONS. Y. Kurita, C. Takayama, and M. Sasaki, Agricultural Science Research Laboratory, Takarazuka Research Center, Sumitomo Chemical Co., Ltd., 4-2-1, Takatsukasa, Takarazuka, Hyogo 66S, JAPAN. 31. Substituents Effects on Phosphaalkynes K. Jayasuriya, U. S. ARDEC, Bldg. 3028, Picatinny Arsenal, NJ 07806-5000. 32. Computed Exciton Coupling Circular Dichroism Spectra Conformational Analysis of Bilirubin. R. V. Person, B. R> Petersen, D. A. Lightner, Department of Chemistry, University of Nevada, Reno, Reno, Nevada, 89557-0020 Neural Symposium: 33. PREDICTING PROTEIN STRUCTURE. Alan S. Lapedes, Complex Systems Group (T-13), Los Alamos National Laboratory, Los Alamos, New Mexico 87545. 34. PROTEIN FOLDING AS A INFORMATION PROCESSING PROBLEM. P. G. Wolynes. Department of Chemistry, University of Illinois, Urbana, Illinois 61801 35. APPLICATION OF NEURAL NETWORKS TO THE ANALYSIS OF PROTEIN STRUCTURE AND FUNCTION. Michael N. Liebman, Amoco Technology Co. F-2, PO Box 3011, Naperville, IL 6O566 36. THE NEURAL NETWORK AS A TOOL FOR MULTI-SPECTRAL DATA INTERPRETATION. Morton E. Munk, Mark S. Madison, Department of Chemistry, Arizona State University, Tempe, AZ 85287 and Ernest W. Robb, Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, NJ 07030. 37. SIMULATION OF CARBON-l3 NUCLEAR MAGNETIC RESONANCE SPECTRA BY ARTIFICIAL NEURAL NETWORKS. Peter C. Jurs and Lawrence S. Anker, Chemistry Department, 152 Davey Laboratory, Penn State University, University Park, PA 168O2. 38. NEURAL NETWORKS AS FUNCTION MAPPING DEVICES FOR RELATING CHEMICAL STRUCTURE To CHEMICAL PROPERTIES AND BIOLOGICAL ACTIVITIES. David W. Elrod. Gerald M. Maggiora, Computational Chemistry, The Upjohn Company, Kalamazoo, MI 49001 and Robert G. Trenary, Computer Science Department, Western Michigan University, Kalamazoo, MI 49007 Poster Session: 39. USE OF NEURAL NETWORKS FOR VARIABLE SELECTION IN QSAR. Ernst R. Dow and J. H. Wikel, Lilly Research Laboratories, Indianapolis, Indiana, 46285. 40. "RNNN" - A PROGRAM FOR MODELING OF REACTION NETWORKS. Elgar E. Pichler, National Center of Biotechnology Information, NLM/NIH, 860O Rockville Pike, Bethesda, MD 20894. 41. PROTEIN TERTIARY STRUCTURE PREDICTION BY A NEURAL NETWORK. J. Vanhala, Laboratory of Microelectronics, Tampere University of Technology, P.O.Box 527, 33101 Tampere Finland. E. Clementi, IBM Corporation, Scientific and Engineering Computations, Dept. 48B/428, Kingston New York 12401. 42. ALTERNATIVE ARCHITECTURES OF NEURAL NETWORKS APPLIED TO MULTI-SPECTRAL DATA INTERPRETATION. Mark S. Madison, Morton E. Munk, Department of Chemistry, Arizona State University, Tempe, AZ 85287 and Ernest W. Robb, Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, NJ 07030. 43. NEURAL NETWORK SIMULATIONS OF CHEMICAL SYSTEMS. S. A. Meyer, Colorado College, Colorado Springs, CO 8O903; D. W. Noid, B. G. Sumpter, Chemistry Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831; J. A. Darsey, University of Arkansas, Little Rock, AR 72201. 44. NEURAL NETWORK METHODS IN THE PREDICTION OF PROTEIN STRUCTURAL CLASS. Brent A. Metfessel and Peter N. Saurugger, Molecular Biology Computing Center, University of Minnesota, 247 Gortner Labs, St. Paul, MN 55108 45. DEVELOPMENT OF AN NEURAL NETWORK FOR A QSAR PROBLEM. A. S. Hussain and R. D. Johnson, College of Pharmacy, University of Cincinnati, Cincinnati, Ohio 45267 46. ESTIMATION OF PHYSICAL-CHEMICAL PROPERTIES USING A NEURAL NETWORK. Michael Whitbeck, Desert Research Institute, University of Nevada System, P.O. Box 60220, Reno, Nevada 895O6-0220 47. APPLYING NEURAL NETWORKS TO THE PREDICTION OF THE SOLUBILITIES OF IONIC SALTS. John A. Burns and George M. Whitesides, Department of Chemistry, Harvard University, Cambridge, Massachusetts O2138 48. DESIGNER NETWORK: AN ATTACK ON THE FORCE-FIELD PARAMETER ESTIMATION PROBLEM. Aviv Bergman * and Eve G. Zoebisch **, * Artificial Intelligence Center, SRI International, Menlo Park, CA 94025 and Department of Biological Sciences, Stanford University, Stanford, CA 94305, ** Bio-organic Chemistry Laboratory, SRI International, Menlo Park, CA 94025 -- -------------------------------------------------------------------- Sincerely, Thomas Pierce Computer Applications Research | rs0thp@rohmhaas.com Internet Bldg 64C, Rohm and Haas Co. | rs0thp@rohvm1 Bitnet P.O. Box 219 | (215)-785-8989 Voice Bristol, PA 19007 | (215)-781-4204 Fax Official Disclaimer: "The opinions expressed are those of the writer and not the Rohm and Haas Company." From chemistry-request@ccl.net Mon Feb 24 16:06:06 1992 Date: Mon, 24 Feb 1992 18:16 GMT+01:00 From: "Sherborne Brad Dr., PHYS.METH (N, 33/231, Phone 111" Subject: AMSOL for Unix (non-Cray) ?? To: chemistry@ccl.net Status: R Dear All, I have just recieved the QCPE 606 version of AMSOL/AMPAC 2.1, and on trying to compile it have found a requirement for subroutines such as SCATTER(). I assume that this is because this version of AMPAC is specific to the Cray/UNICOS. Has anyone ported AMSOL to generic Unix (we use Irix, SGI's), preferably available by ftp :-) ... before I commit myself to some serious bodging ...??? Ta very much Brad Sherborne sherborb%roche@EMBL-Heidelberg.DE From chemistry-request@ccl.net Mon Feb 24 16:53:21 1992 Date: Mon, 24 Feb 92 15:28:13 CST From: carle@cs.rice.edu (Alan Carle) To: chemistry@ccl.net Subject: generic polygen email address? Status: R I am looking for a correct email address for Robert Nagel (userid rn) at polygen. Any ideas? alan carle Rice University