Correction to Intermediate Thermodynamic States Contribute Equally

Erratum Cite This: J. Chem. Theory Comput. 2018, 14, 3364−3364

pubs.acs.org/JCTC

Correction to Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange Trung Hai Nguyen and David D. L. Minh* J. Chem. Theory Comput. 2016, 12 (5), 2154−2161. DOI: 10.1021/acs.jctc.6b00060

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T

here were typographical errors in eqs 23 and 24 of the published paper.1 Actually, the mean first-passage time is K−1

τp =

∑ u1j (23)

j=1

where uij are elements of the f undamental matrix, U = (I − T″)−1

(24)

T″ is a (K − 1) × (K − 1) matrix with elements T″ij = T′ij for all i, j = 1, 2, ..., K − 1, and I is the (K − 1) × (K − 1) identity matrix. The correct equations were used in the work. Therefore, this erratum does not affect any of the results.

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REFERENCES

(1) Nguyen, T. H.; Minh, D. D. L. Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: Demonstration with Replica Exchange. J. Chem. Theory Comput. 2016, 12 (5), 2154−2161.

Published: May 31, 2018 © 2018 American Chemical Society

3364

DOI: 10.1021/acs.jctc.8b00459 J. Chem. Theory Comput. 2018, 14, 3364−3364