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Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts.

Zhenghao WuAndreas KalogirouAntonio De NicolaGiuseppe MilanoFlorian Müller-Plathe
Published in: J. Comput. Chem. (2021)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • protein folding
  • data generation
  • sensor networks
  • fine grained
  • dynamical systems
  • fluid flow