Design of a modular Fortran 90 molecular mechanics package for hydrocarbons

Shaw, Michelle (2000) Design of a modular Fortran 90 molecular mechanics package for hydrocarbons. Masters thesis, Memorial University of Newfoundland.

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    Available under License - The author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission.
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Abstract

Molecular mechanics is a popular method for minimization of energies of large biomolecular structures and much work has been done in creating packages which optimize the execution time and memory requirements. Object-based design is a useful tool in creating packages which are easily updated and clearer than procedural-based design due to their inherent modularity. The current codes in use are Fortran 77 and C, but Fortran 90 may prove to be a more viable option for object-based molecular mechanics. In this work, a molecular mechanics package based on the Merck Molecular Force Field (MMFF94) is designed for hydrocarbons using existing Fortran 90 tools and object-based design techniques. Presented in this work are the analysis, design, and implementation of the molecular mechanics package as well as a report of the numerical results. Included in the numerical results are comparisons with literature values for the conformational differences for the ethane and cyclohexane systems.

Item Type: Thesis (Masters)
URI: http://research.library.mun.ca/id/eprint/1254
Item ID: 1254
Additional Information: Bibliography: leaves 146-152.
Department(s): ?? ComptSci ??
Science, Faculty of > Computational Science
Date: 2000
Date Type: Submission
Library of Congress Subject Heading: Hydrocarbons--Structure; Molecules--Models; Object-oriented methods (Computer science); FORTRAN 90 (Computer program language)

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