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TPMD toolkit: A toolkit for studying rate processes using molecular dynamics trajectories and performing temperature programmed molecular dynamics calculations.
Saurabh Shivpuje
Abhijit Chatterjee
Published in:
Comput. Phys. Commun. (2022)
Keyphrases
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molecular dynamics
high performance computing
molecular dynamics simulations
scientific data
protein folding
fluid flow
moving objects
data warehouse
fine grained