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Updated: Dec 20, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Numeric analysis of reversibility of classic movement equations and constructive criteria of estimating quality of

Ivan Yu Torshin1, Vladimir A Namiot2, Natalia G Esipova3

  • 1Dorodnicyn Computing Centre, Russian Academy of Sciences, FIC IU RAS, Moscow, Russian Federation.

Journal of Biomolecular Structure & Dynamics
|May 28, 2020
PubMed

Keywords:
Proteinsmolecular dynamicsoptimal thermostatingquality criteriatime reversibility

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