TASK Quarterly   Scientific Bulletin of the Centre of Informatics - Tricity Academic Supercomputer & networK   ISSN 1428-6394

    1/98


    Contents:

    Contributed papers:
    • C.Boldrighini, G.Cosimi, S.Frigio, Computer simulation of one-dimensional coupled map lattices - abstract
    • W.Tomaszewicz, MC simulation of carrier transport in disordered solids in presence of space charge effects - abstract
    • S.Rodziewicz, C.Czaplewski, A.Liwo, A.Legowska, K.Klugman, A.Lesner, K.Rolka, Conformation of tachykinin peptides by computer simulation and NMR spectroscopy - abstract
    • C.Czaplewski, Theoretical study of proton-transfer energy surfaces in small water clusters and cubic ice - abstract
    • P.Arlukowicz, E.Arlukowicz, J.Kira, A.Liwo, GOLEM - a user-friendly interface to computer programs for the determination of the characteristics of equilibrium systems from physicochemical data - abstract
    • J.Nieznanski, K.Iwan, Computer analysis of the current-regulated delta modulator with hexagonal quantizer - abstract

    Databases:
    • K.Goczyla, The Architecture of Modern Database Systems - abstract
    • J.B.Czerminski, VTLS  in Polish Academic and Reseach Libraries - abstract
    • L.Zieborak, Scientific Information Computer System of the Technical University of Gdansk - abstract
    • A.Kwapich, Computer Patent Batabases as the Source of Scientific and Technical Information - abstract
    • J.Regent, M.Szwoch, Multimedial Database MUSIK - abstract
    • Z.S.Hippe, Some Problems of Chemical Reactions Retrieval Systems - abstract
    • K.Kot, J.Ruminski, A.Nowakowski, Application of Geographical Information Systems for a City Emergency Management - abstract
    • B.Kazimierski, E.Przytula, Hydrogeological Monitoring System - Graphical Presentation - abstract
    • T.Okroj, Geographically Referenced Data Base of Polish Coast Suppotred by GMS-Decide - abstract

    Brief Reports on Current Research
    • K.Malarz, A.Maksymowicz, K.Kulakowski, How Physicists Waste Supercomputers Time in Academic Computer Center Cyfronet-Krakow - abstract
    • P.Horodecki, J.E.Sienkiewicz, Report on Multiconfiguration-Interaction Calculations of Transitions in Lead - abstract

    From the History of Science and Technology in Ancient Gdansk


    Abstracts:

  • C.Boldrighini, G.Cosimi, S.Frigio, Computer simulation of one-dimensional coupled map lattices
  • We perform computer simulations of some one-dimensional models of coupled map lattices (CML) with symmetry and diffusive nearest neighbour coupling, to study Ising-type transitions. Such transitions appear to be related to the presence of a dip (minimum) in the plot of the Lyapunov dimension versus coupling parameter.

     
  • W.Tomaszewicz, MC simulation of carrier transport in disordered solids in presence of space charge effects
  • A Monte Carlo (MC) method of simulation of the multiple-trapping (MT) carrier transport in disordered solids, taking into account the space charge effects, is presented. The main idea is to utilize the ordered binary trees for the storage of sequences of the carrier positions and release times. An examplary implementation of MC method in the case of isothermal surface-potential decay is described. Also, modifications of the algorithm for other experimental configurations are indicated. The preliminary simulation results are compared with the approximate solutions of MT transport equations.

     
  • S.Rodziewicz, C.Czaplewski, A.Liwo, A.Legowska, K.Klugman, A.Lesner, K.Rolka, Conformation of tachykinin peptides by computer simulation and NMR spectroscopy
  • A conformational analysis in water and DMSO of two tachykinin family peptides: Scyliorhinin I (ScyI), an equipotent agonist of NK-1 and NK-2 tachykinin receptors, and Scyliorhinin II (ScyII), a selective agonist of NK-3 tachykinin receptor was carried out by 1D- and 2D-NMR (DQF-COSY, TOCSY, HMQC, HMBC, NOESY and ROESY) and molecular dynamics calculation methods. In DMSO, two groups of conformations (major and minor) were obtained for both peptides based on the experimental data. The conformations proposed for ScyI represent a folded structure, which show certain similarities  to the structures reported for other NK-1 and NK-2 tachykinin agonists. In water ScyII displays a flexible, extended structure, whereas in DMSO the structure is more compact and in the fragment from centre to the C-terminus several b-turns may be present.

     
  • C.Czaplewski, Theoretical study of proton-transfer energy surfaces in small water clusters and cubic ice
  • The energetics of proton transfer in water clusters of size from two to six molecules and in cubic ice was analyzed in detail using both Hartree Fock and gradient-corrected density functional theory. Since the energy of ion-pair structure created by proton transfer is always higher than that of neutral water structure grid calculations and constrained geometry optimization are needed. In the case of cubic ice various arrangements of the hydrogen atoms on a fixed oxygen lattice were investi-gated. In this system the proton transfer leads to the creation of ionic point defects which are sad-dle points on the potential energy surface.

     
  • P.Arlukowicz, E.Arlukowicz, J.Kira, A.Liwo, GOLEM - a user-friendly interface to computer programs for the determination of the characteristics of equilibrium systems from physicochemical data
  • A Graphical user interface to prOgrams for the determination of equiLibrium paramEters from physicocheMical data (GOLEM) has been worked out. The program converts input data written in common chemical language into the algebraic form required by the programs that do actual computations. This includes translation of chemical equations into algebraic form and building up the history of the preparation of solutions. The program works on PC/DOS platforms and in the current version prepares the data for the program STOICHIO (J. Kostrowicki, A. Liwo, Comput. Chem., 1987, 11, 195; Talanta, 1990, 37, 645) which determines the stoichiometry and equilibrium constants from physicochemical measurements.

     
  • J.Nieznanski, K.Iwan, Computer analysis of the current-regulated delta modulator with hexagonal quantizer
  • This paper reports extensive simulation research into the use of the hexagonal quantizer in current-regulated delta modulators (CRDMs) for ac motor drive applications. It is demonstrated that the hexagonal quantizer with an appropriately selected threshold significantly lowers the current harmonic distortion and dramatically reduces the switching frequency of inverter devices, as compared to the conventional CRDM. Basic information is given on how the simulations were organized and sequenced to ensure fast steady-state convergence, as well as minimize the required data transfers.

     
  • K.Goczyla, The Architecture of Modern Database Systems
  • The paper presents major trends in the modern architecture of large database systems. Two types of architecture are described in detail: the parallel architecture and the distributed architecture. It has been widely recognised that centralised, single processor computing systems and centralised database systems in particular are approaching their theoretical limits of performance. Hence we can observe a growing interest among researchers and developers in the design and implementation of highly efficient distributed architecture. The paper focuses on different types of client-server architecture, which nowadays is becoming very popular in data processing systems.

     
  • J.B.Czerminski, VTLS  in Polish Academic and Reseach Libraries
  • A short review of history and outline of main and optional components and services of Virginia Tech Library System, VTLS, is given. A new product of the company, VIRTUA, is briefly presented. A comprehensive information on the system implementation in Polish academic and research libraries is provided with special attention to computer and networking technology.


  • L.Zieborak, Scientific Information Computer System of the Technical University of Gdansk
  • The Scientific Information Computer System at the Library of the Technical University of Gdañsk has been presented in the article. The system includes: Computer System of Catalogue Information and Supplying Publications APIS-ZB, Information System on Scientific Research at the Technical University of Gdañsk APIS-NB and Network System of Providing Data Bases on CD-ROM InfoWare CD/HD.
    The basic systems function as well as prospect of their development have been presented. The problem of using the Internet as information source and its supplying tool has been discussed.
    Common tasks of libraries at technical universities in Poland, which would facilitate the scientific information transfer between them, have been stressed.

     
  • A.Kwapich, Computer Patent Batabases as the Source of Scientific and Technical Information
  • The article presents the specificity and the content of patent literature. It describes the structure of the patent documentation, possibilities of access to the scientific and technical, legal and economical information which that literature contains, and possibilities of using this information. The article mentions the most important international standards used in patent publications, recomended by World Intellectual Property Organization. It also presents the types of computer patent databases and the most important bibliographic and full text data bases accessible on CD-ROM and on-line, and also the specialistic publishers and commercial opperators accesing patent information.

     
  • J.Regent, M.Szwoch, Multimedial Database MUSIK
  • In this paper multimedial database MUSIC is described which works in the Academy of Music in Gdansk. The organisation of the MUSIC database is presented. It includes both: text resources of the Main Library and the Lending Library as well as musical recordings made in the Recording Studio. The integrated system OPUS, that manages the text part of the database, is introduced in more detail. Also some problems connected with the remote access to the database and their solution are presented.

     
  • Z.S.Hippe, Some Problems of Chemical Reactions Retrieval Systems
  • The paper briefly discusses some organisational questions of distribution of chemical information over the computer network, emphasizing various tools available for chemical sciences, mainly: chemical reaction retrieval systems, systems for computer-assisted molecular modelling, then for computational chemistry, biocomputing, and information about human genes.  From the above mentioned problems, the chemical reaction retrieval systems, like ORAC, REACCS, and SYNLIB are covered in details. Additionally, the latest philosophy of searching reaction databases, represented by family of tools from InfoChem GmbH (ChemReact41, CD-ROM  - with over 2.5 mln. of reactions - and STS), are critically reviewed.

     
  • K.Kot, J.Ruminski, A.Nowakowski, Application of Geographical Information Systems for a City Emergency Management
  • This paper presents basic information about GIS and reveals process of creating system application for a city emergency purposes. Traditional and modified rescue processing schemes are presented and compared. As a result a model of optimal Integratred Emergency Management System is described and tested by a trial software implementation based on Gdañsk area data.

     
  • B.Kazimierski, E.Przytula, Hydrogeological Monitoring System - Graphical Presentation
  • The computer software Hydrogeological Monitoring System - Graphical Presentation was produced in Polish Geological Institute. There are two versions of this software, PC didactic version and Internet version. These two versions of the software are aimed at enabling the fast and easy access to the data from the investigations which are being carried out for many years in the PGI Groundwater Monitoring System.
    Program Hydrogeological Monitoring System - Graphical Presentation is available on the Polish Geological Institute WWW page (www.pgi.waw.pl/soh). The Internet version in comparison to the PC version contains additional information on the PGI Groundwater Monitoring System, the scope of investigations with the detailed information on chemical analyses, organization of the measurements and how to get access to the resulting data. The program is a very interesting and modern form to make accessible hydrogeological data - information on watertable and chemical fluctuations in groundwater in Poland.

     
  • T.Okroj, Geographically Referenced Data Base of Polish Coast Suppotred by GMS-Decide
  • The coastal zone is an interactive and dynamic complex of sub-systems, where human activities and natural processes in one sub-system may adversely affect other sub-systems. Therefore, one of the most important issues in the area of Coastal Zone Management (CZM) is to avoid conflicts and to prevent overlapping of development interests of the various resource sectors such as tourism development, land use planning etc.
    The GMS-Decide is the software designed to create, organize and analyze data as it relates to the geographical information. It can be used for scientific investigations, resource management, and development planning. For CZM purposes, GMS might allow emergency planners and decision-makers to easily calculate emergency response in the event of a natural disaster. In the strictest sense, a GMS is a computer system capable of assembling, storing, manipulating, and displaying geographically referenced information, i.e. data identified according to their locations, which is extremely useful to deal with coastal areas.

  • K.Malarz, A.Maksymowicz, K.Kulakowski, How Physicists Waste Supercomputers Time in Academic Computer Center Cyfronet-Krakow
  • In this paper computer facilities for scientific research groups in Cracow are presented. Some problems solved by using supercomputers in Academic Computer Center Cyfronet-Krakow are discus-sed. The main flowcharts of computer algorithms and programs are included. General results are also presented.

  • P.Horodecki, J.E.Sienkiewicz, Report on Multiconfiguration-Interaction Calculations of Transitions in Lead
  • Relativistic multiconfiguration-interaction calculations of the dipole magnetic and quadruple electric transitions in the lead atom have been calculated. The computer program GRASP2 (General Relativistic Atomic Structure) has been used.