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An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package.

Shitanshu BajpaiBrian K. PetkovMuchen TongCharlles R. A. AbreuNisanth N. NairMark E. Tuckerman
Published in: J. Comput. Chem. (2023)
Keyphrases
  • phase space
  • sampling methods
  • multi object
  • ordinary differential equations
  • sampling algorithm
  • dynamical systems
  • data sets
  • training data
  • random sampling