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QMView: a computational chemistry three-dimensional visualization tool at the interface between molecules and mankind

K K Baldridge1, J P Greenberg

  • 1San Diego Supercomputer Center, CA 92186-9784, USA.

Journal of Molecular Graphics
|February 1, 1995
PubMed
Summary

QMView software offers interactive visualization and interpretation of quantum mechanical data, including molecular structures and electronic properties. This tool enhances the analysis of computational chemistry results, particularly from GAMESS.

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Area of Science:

  • Computational Chemistry
  • Molecular Visualization
  • Quantum Mechanics

Background:

  • Interpreting complex quantum mechanical data requires specialized visualization tools.
  • Existing software may lack interactive features or broad compatibility.

Purpose of the Study:

  • To introduce QMView, a novel software for visualizing and interpreting quantum mechanical data.
  • To provide an interactive and user-friendly interface for molecular structure and property analysis.

Main Methods:

  • QMView facilitates the display of chemical structures and animations of vibrational modes.
  • It depicts electronic properties and 3D molecular orbitals with interactive manipulation.
  • The software supports input from various quantum mechanical packages, with a focus on GAMESS.

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Main Results:

  • QMView enables interactive manipulation of molecular structures and properties via a user-friendly interface.
  • It offers a unique distributed mode capability, running alongside GAMESS on a supercomputer.
  • Ancillary programs generate graphic outputs in multiple formats (hardcopy, PostScript, video).

Conclusions:

  • QMView provides a unique and powerful graphic interface for quantum mechanical data visualization.
  • Its interactive features and compatibility enhance the interpretation of computational chemistry results.
  • The software offers advanced visualization and output options for scientific research.