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Molecular Modelling Für Anwender: Anwendung Von Kraftfeld- Und Mo-Methoden in Der Organischen Chemie by Roland W. Kunz

Molecular Modelling Für Anwender: Anwendung Von Kraftfeld- Und Mo-Methoden in Der Organischen Chemie

by Roland W. Kunz
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Book cover type: Paperback
  • ISBN13: 9783519035114
  • Binding: Paperback
  • Subject: N/A
  • Publisher: Vieweg+teubner Verlag
  • Publisher Imprint: Vieweg+teubner Verlag
  • Publication Date:
  • Pages: 245
  • Original Price: EUR 46.68
  • Language: German
  • Edition: 1991
  • Item Weight: 291 grams
  • BISAC Subject(s): Engineering (General)

Es existieren kontroverse Ansichten dariiber, ob "Black Box"-Anwendungen in der computergesrutzten Chemie sinnvoll seien oder nicht. Die Berurworter weisen dabei auf die immer besser ausgebauten Beniitzerschnittstellen von modemen Softwarepa- keten hin, wahrend die Gegner dieses Ansatzes zurecht auf viele schlecht kontrollierte Berechnungen hinweisen. In Datenbankanwendungen, wo eine nicht optimale Suchstrategie wohl die Arbeit verlangsamt, die Resultate sofort und offensichtlich in brauchbar und unbrauchbar unterschieden werden konnen, ist die Kontrolle ausreichend. 1m Molecular Modelling liegt der Sachverhalt etwas komplizierter. Der "Black Box"-Ansatz lasst sich meiner Meinung nach trotzdem vertreten. Dabei ist allerdings streng darauf zu achten, dass die Beniitzerschnittstelle (Interface) seIber nicht zum Bereich der "Black Box" gehOrt. Urn die Beniitzerschnittstelle verstehen zu konnen, benotigt man einige Kenntnisse iiber Modelle, mathematische Methoden usw., nicht aber iiber die programmiertech- nische Realisation. Das kombinierte Verhalten aller Komponenten der "Black Box" un- ter den Vorgaben des Inputs wird auf die Beniitzerschnittstelle zuriickprojiziert. Betrachten wir als einfachen Fall einer "Black Box" eine elektronische Schaltung, wel- che als Input einen Impuls erwartet und als Output den invertierten Impuls urn das 100fache verstarkt angibt, sofern der Input grosser als 0.3 V ist. Eine solehe "Black Box" enthalt also logisch einen Diskriminator, einen Pulsinverter und einen Verstarker (ob dies physikalisch auch so ist, bleibt unbekannt).

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