The effective energy transformation scheme as a special continuation approach to global optimization with application to molecular conformation

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This paper discusses a generalization of the function transformation scheme for global energy minimization applied to the molecular conformation problem. A mathematical theory for the method as a special continuation approach to global optimization is established. We show that the method can transform a nonlinear objective function into a class of gradually deformed, but {open_quote}smoother{close_quote} or {open_quotes}easier{close_quote} functions. An optimization procedure can then be applied to the new functions successively, to trace their solutions back to the original function. Two types of transformation are defined: isotropic and anisotropic. We show that both transformations can be applied to a large class ... continued below

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30 p.

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Wu, Zhijun November 1, 1996.

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This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 21 times , with 13 in the last month . More information about this report can be viewed below.

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  • Wu, Zhijun Cornell Univ., Ithaca, NY (United States). Advanced Computing Research Institute

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Description

This paper discusses a generalization of the function transformation scheme for global energy minimization applied to the molecular conformation problem. A mathematical theory for the method as a special continuation approach to global optimization is established. We show that the method can transform a nonlinear objective function into a class of gradually deformed, but {open_quote}smoother{close_quote} or {open_quotes}easier{close_quote} functions. An optimization procedure can then be applied to the new functions successively, to trace their solutions back to the original function. Two types of transformation are defined: isotropic and anisotropic. We show that both transformations can be applied to a large class of nonlinear partially separable functions including energy functions for molecular conformation. Methods to compute the transformation for these functions are given.

Physical Description

30 p.

Notes

OSTI as DE97000546

Source

  • Other Information: PBD: [1996]

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  • Other: DE97000546
  • Report No.: MCS-P--442-0694
  • Grant Number: W-31109-ENG-38
  • DOI: 10.2172/395617 | External Link
  • Office of Scientific & Technical Information Report Number: 395617
  • Archival Resource Key: ark:/67531/metadc684085

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  • November 1, 1996

Added to The UNT Digital Library

  • July 25, 2015, 2:20 a.m.

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  • Aug. 24, 2016, 1:38 p.m.

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Wu, Zhijun. The effective energy transformation scheme as a special continuation approach to global optimization with application to molecular conformation, report, November 1, 1996; Illinois. (digital.library.unt.edu/ark:/67531/metadc684085/: accessed December 11, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.