Theoretical and Computational Chemistry

MDBenchmark: A Toolkit to Optimize the Performance of Molecular Dynamics Simulations



Molecular dynamics simulations resolve biomolecular processes and material properties with incomparable detail. As a result, they consume a significant fraction of worldwide supercomputing resources. With our open source benchmarking software MDBenchmark, expert and novice users alike can easily determine the optimal settings for their specific simulation system, MD engine, software environment, and hardware configuration. Ultimately, saving computation time, energy, and money at essentially no additional cost will produce better science.

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The article has been submitted to The Journal of Chemcial Physics. After it is published, it will be found at


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