pyrexMD: Workflow-Orientated Python Package for Replica Exchange Molecular Dynamics
pyrexMD: Workflow-Orientated Python Package for Replica Exchange Molecular Dynamics - Published in JOSS (2021)
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Published in Journal of Open Source Software
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JOSS Publication
pyrexMD: Workflow-Orientated Python Package for Replica Exchange Molecular Dynamics
Published
December 01, 2021
Volume 6, Issue 68, Page 3325
Authors
Arthur Voronin
Steinbuch Centre for Computing, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany, Department of Physics, Karlsruhe Institute of Technology, Karlsruhe, Germany
Steinbuch Centre for Computing, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany, Department of Physics, Karlsruhe Institute of Technology, Karlsruhe, Germany
Alexander Schug
Institute for Advanced Simulation, Jülich Supercomputing Center, Jülich, Germany, Faculty of Biology, University of Duisburg-Essen, Duisburg, Germany
Institute for Advanced Simulation, Jülich Supercomputing Center, Jülich, Germany, Faculty of Biology, University of Duisburg-Essen, Duisburg, Germany
Editor
Jeff Gostick