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

M. Eric IrrgangCaroline DavisPeter M. Kasson
Published in: PLoS Comput. Biol. (2022)
Keyphrases
  • molecular dynamics
  • active learning
  • data generation
  • molecular dynamics simulations
  • image sequences
  • data streams