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gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support |
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| Authors: | M. Eric Irrgang Caroline Davis Peter M. Kasson |
| Affiliation: | 1. Departments of Molecular Physiology and Biomedical Engineering, University of Virginia, Charlottesville, Virginia, United States of America;2. Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden; Hebrew University of Jerusalem, ISRAEL |
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