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gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support
Irrgang ME,
Davis C,
Kasson PM
(2022)
gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support.
PLOS Computational Biology 18(2): e1009835.
https://doi.org/10.1371/journal.pcbi.1009835