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TPMD toolkit: A toolkit for studying rate processes using molecular dynamics trajectories and performing temperature programmed molecular dynamics calculations.

Saurabh ShivpujeAbhijit Chatterjee
Published in: Comput. Phys. Commun. (2022)
Keyphrases
  • molecular dynamics
  • high performance computing
  • molecular dynamics simulations
  • scientific data
  • protein folding
  • fluid flow
  • moving objects
  • data warehouse
  • fine grained