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. 2021 Jun 17;8:693710. doi: 10.3389/fmolb.2021.693710

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Copyright © 2021 Sengar, Ouldridge, Henrich, Rovigatti and Šulc.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Equilibration plots for the ploy (dT) molecules with (A) 20 bases, (B) 100 bases, (C) 1,000 bases, obtained as averages over 20 independent simulations. For both MD and VMMC, the potential $V_{0}$ is plotted as a function of simulation progress, in units of reduced time (3.03 ps) for MD and attempted steps per particle for VMMC.