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Related Experiment Videos

WinLALS for a linked-atom least-square refinement program for helical polymers on WINDOWS PCs.

Kenji Okada1, Keiichi Noguchi, Kenji Okuyama

  • 1Technical Career Development Center, Research and Development Center, Ricoh Co. Ltd., Shin-Yokohama 3-2-3, Kohoku-ku, Yokohama 222-8530, Japan. kokada@rdc.ricoh.co.jp

Computational Biology and Chemistry
|August 21, 2003
PubMed
Summary

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This study introduces WinLALS, a new software for polymer fiber diffraction analysis. It refines molecular models by optimizing torsion and bond angles, improving upon previous linked-atom least-squares (LALS) programs.

Area of Science:

  • Polymer science
  • Crystallography
  • Computational chemistry

Background:

  • Fiber diffraction data analysis differs from single crystal data, requiring focus on molecular model refinement.
  • Previous linked-atom least-squares (LALS) programs have limitations in user choice and version management.
  • Existing LALS programs require users to select between trigonometric or Bessel functions.

Purpose of the Study:

  • To develop a new, enhanced LALS program named WinLALS for polymer fiber diffraction analysis.
  • To improve upon the LALS2000 program by refining mathematical expressions and optimizing non-bonded atomic contacts.
  • To create a user-friendly Windows-based application for polymer structure analysis.

Main Methods:

  • Reviewed and corrected mathematical expressions for LALS refinement.

Related Experiment Videos

  • Optimized non-bonded atomic contact terms for improved accuracy.
  • Coded the new WinLALS program in FORTRAN 90 for Microsoft Windows PCs.

    • Main Results:

    • WinLALS incorporates numerous amendments, including updated input/output, expanded array sizes, and bug fixes.
    • The program ensures all output parameters are available in update files for each cycle.
    • Applications of WinLALS show comparable or improved results to previous methods.

    Conclusions:

    • WinLALS offers a robust and improved platform for polymer fiber diffraction data analysis.
    • The new software simplifies the refinement of molecular models using torsion and bond angles.
    • WinLALS enhances the capabilities of LALS analysis for researchers in polymer science.