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MDMovie: a molecular dynamics viewing tool

J P Greenberg1

  • 1San Diego Supercomputer Center, California 92138, USA.

Journal of Molecular Graphics
|October 1, 1996
PubMed
Summary

MDMovie is a C-based graphics program that aids in visualizing molecular dynamics and Monte Carlo simulations. It enhances the interpretation of force field data for physical chemists, offering animation and analysis features.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Scientific Visualization

Background:

  • Interpreting complex molecular dynamics and Monte Carlo simulation data requires specialized visualization tools.
  • Existing methods for analyzing empirical force field data can be cumbersome and lack interactive features.

Purpose of the Study:

  • To introduce MDMovie (Molecular Dynamics Movie), a novel graphics program designed for visualizing and interpreting empirical force field data.
  • To provide physical chemists with an expandable analysis tool for molecular dynamics simulations.

Main Methods:

  • Developed using C and IRIS GL graphics library calls.
  • Incorporates features for displaying chemical structures and animating molecular dynamics/Monte Carlo trajectories.
  • Supports visual representation of dynamical properties and includes a library for linking remote Fortran simulation codes via socket connections.

Main Results:

  • MDMovie effectively displays chemical structures and animates simulation trajectories.
  • The program facilitates the visual representation of various vector and scalar dynamical properties.
  • Offers capabilities for creating presentation videos and hardcopy output, alongside remote simulation code integration.

Conclusions:

  • MDMovie serves as a valuable research and presentation tool for physical chemists.
  • The program's expandable nature and ongoing development ensure its continued utility in molecular dynamics analysis.
  • Future enhancements include porting to OpenGL and developing an XII-based user interface.

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