Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems” | Zendy

Frédéric Célerse | Zendy; Louis Lagardère | Zendy; Étienne Derat | Zendy; JeanPhilip Piquemal | Zendy

Open Access

Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”

Author(s) -

Frédéric Célerse,

Louis Lagardère,

Étienne Derat,

JeanPhilip Piquemal

Publication year - 2021

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.1c00405

Subject(s) - tinker , molecular dynamics , computer science , massively parallel , dynamics (music) , computational science , parallel computing , chemistry , computational chemistry , physics , anthropology , acoustics , sociology

W performing routine tests using the newly released GPUs version of the Tinker-HP package, we noticed that there was an error in the potential of mean force (PMF) calculation procedure described in our paper. Indeed, a scripting error led to the introduction of wrong SMD vector components for Figure 9b. This does not change the discussion concerning the differences between forces fields and the conclusion of this section of the paper. Nevertheless, in Figure 1 we provide here the corrected PMF for the stretching

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