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GROMACS implementation of free energy calculations with non-pairwise Variationally derived Intermediates.
Martin Reinhardt
Helmut Grubmüller
Published in:
Comput. Phys. Commun. (2021)
Keyphrases
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free energy
pairwise
belief propagation
neural network
upper bound
graphical models
message passing
image processing
probabilistic model
computer vision
similarity measure
high quality
lower bound
markov random field
sufficient conditions
random variables