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Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling.

Marilia T. C. Martins-CostaManuel F. Ruiz-López
Published in: J. Comput. Chem. (2017)
Keyphrases
  • molecular dynamics simulations
  • shared memory
  • parallel computing
  • molecular dynamics
  • databases
  • information systems
  • state space