gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support

• M. Eric Irrgang,

  Roles Conceptualization, Methodology, Software, Writing – original draft, Writing – review & editing

  Affiliation Departments of Molecular Physiology and Biomedical Engineering, University of Virginia, Charlottesville, Virginia, United States of America

  https://orcid.org/0000-0002-1272-3551

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• Caroline Davis,

  Roles Investigation, Software, Writing – review & editing

  Affiliation Departments of Molecular Physiology and Biomedical Engineering, University of Virginia, Charlottesville, Virginia, United States of America

  https://orcid.org/0000-0003-1190-2045

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• Peter M. Kasson

  Roles Conceptualization, Investigation, Software, Writing – original draft, Writing – review & editing

  * E-mail: kasson@virginia.edu

  Affiliations Departments of Molecular Physiology and Biomedical Engineering, University of Virginia, Charlottesville, Virginia, United States of America, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden

  https://orcid.org/0000-0002-3111-8103

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