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Program for the visualization of inorganic crystals.

A Dietrich1, B Maigret

  • 1Laboratoire de RMN et Modélisation Moléculaire, Institut de Chimie, Strasbourg, France.

Journal of Molecular Graphics
|June 1, 1991
PubMed
Summary

A new program manipulates inorganic structures and organic molecules using advanced computer graphics. This tool aids in visualizing and analyzing molecular dynamics simulations for chemistry research.

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Area of Science:

  • Computational chemistry
  • Computer-aided molecular design

Background:

  • Molecular graphics is crucial for understanding chemical structures.
  • Existing tools may lack advanced manipulation and simulation capabilities.

Purpose of the Study:

  • To present a novel program for manipulating inorganic and organic molecular structures.
  • To demonstrate the program's utility in visualizing chemical data and simulations.

Main Methods:

  • Development of a program utilizing the PHIGS+ standard on ALLIANT VFX/40.
  • Implementation of algorithms for representing geometric primitives (spheres, ellipsoids, polyhedrons).
  • Integration of support for displaying and manipulating animated frames from dynamics simulations.

Main Results:

  • The program successfully manipulates images of inorganic structures and organic molecules.
  • Algorithms for representing various geometric shapes relevant to chemistry are reviewed.
  • Animated molecular dynamics simulations can be displayed and manipulated.

Conclusions:

  • The developed program offers significant graphical facilities for molecular graphics.
  • This tool enhances the visualization and analysis of chemical structures and dynamics.

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