RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics.

Yury V. Suleimanov J. W. Allen W. H. Green

Published in: Comput. Phys. Commun. (2013)

Keyphrases

chemical reaction
molecular dynamics
high performance computing
molecular dynamics simulations
scientific data
chemical reactions
protein folding
fluid flow
computer vision
operating system