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. 2018 May 30;6:189. doi: 10.3389/fchem.2018.00189

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Copyright © 2018 Xu, Zhu and Zhang.

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 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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Time evolution of total energies in AIMD simulations of a linear peptide ACE-(ALA)₉-NME with FB-GMFCC method (blue) and GMFCC without force balance (red) in gas phase and NVE ensemble.