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ADAPTU: animated dynamics analysis program at Tübingen University.

M Krug¹, G Folkers

¹Pharmazeutisches Institut, Tübingen, Germany.

Journal of Molecular Graphics

|June 1, 1991

Summary

Molecular dynamics (MD) simulations generate vast data. ADAPTU software aids analysis by visualizing trajectories and generating 2D/3D diagrams for detailed molecular property examination.

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Area of Science:

Computational Chemistry
Molecular Modeling
Scientific Visualization

Background:

Molecular dynamics (MD) calculations are increasingly vital in computational chemistry for studying molecular properties and structures.
Analyzing the extensive data from MD simulations requires effective visualization tools.

Purpose of the Study:

To introduce ADAPTU, a software tool designed for the comprehensive analysis of molecular dynamics trajectories.
To enable detailed examination of inter- and intra-molecular properties and structural determination from MD data.

Main Methods:

ADAPTU software facilitates trajectory animation and the generation of 2D and 3D diagrams.
It allows extraction of properties from selected conformations and visualization of restrained dynamics.
Interactive features include scaling, translation, rotation, and cross-stereo display of trajectories and diagrams.

Main Results:

ADAPTU provides a robust platform for visualizing and analyzing complex MD simulation data.
The software enables detailed inspection of molecular conformations and dynamic behavior.
Integration with graphics devices like the E&S PS300 system enhances visualization capabilities.

Conclusions:

ADAPTU significantly enhances the analysis of molecular dynamics calculations.
The tool supports detailed investigation of molecular structures and properties through advanced visualization techniques.

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