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April 15, 2026Bioinformatics0 citationsOpen Access

MDCompress: Efficient Compression of Molecular Dynamics Trajectories

MDCompress: better, faster compression of molecular dynamics simulation trajectories

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Authors

MKMarek KokotARAmitava RoyTWTravis J. Wheeler

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Overview

MDCompress demonstrates faster compression of molecular dynamics trajectories in biomolecular systems, indicating improved data handling capabilities.

Key Points

  • To develop a new trajectory compression format, MDCompress, that reduces file sizes while facilitating rapid access to specific data within simulations.
  • Introduced a new trajectory compression format called MDCompress
  • Implemented efficient multithreading to enhance compression and decompression speeds
  • Compared file sizes and speeds with the existing XTC format
  • MDCompress files are 15-37% smaller compared to XTC files
  • Achieved faster compression speeds due to multithreading
  • Enabled rapid random-access decompression for specific frames and atoms

Cite This Study

Kokot et al. (2026) studied this question.

synapsesocial.com/papers/69df2bece4eeef8a2a6b0d50https://doi.org/10.1093/bioinformatics/btag176
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