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Theoretical and practical approaches to the modelling of crystal and molecular structures.

Baldwin, Colin Richard. (1997) Theoretical and practical approaches to the modelling of crystal and molecular structures. Doctoral thesis, University of Surrey (United Kingdom)..

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A genetic algorithm has been proposed as a computational method for producing molecular mechanics force field parameters, using input data from the Cambridge Structural Database. The method has been applied initially to simple test data and to a coordination compound under various conditions and the results have been analysed in an attempt to determine the most suitable operating parameters. Finally, several possible approaches, both software and hardware, aimed towards improving the algorithm's performance, are discussed. Two approaches for extending the performance of a PC have been considered, namely upgrading the computational power and the graphics capabilities using state-of-the-art hardware solutions. Both of these features can be considered essential for crystal modelling. Conclusions have then been drawn regarding the applicability of these approaches to a modern, top-of-the-range PC. Finally, a variety of software modules are proposed, aimed at the 'engineering' of known crystal structures. Many of these techniques are graphical in nature, enabling the visualisation and manipulation of the inherent symmetry these systems display.

Item Type: Thesis (Doctoral)
Divisions : Theses
Authors :
Baldwin, Colin Richard.
Date : 1997
Contributors :
Depositing User : EPrints Services
Date Deposited : 09 Nov 2017 12:13
Last Modified : 15 Mar 2018 23:52

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