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. 2018 Jul 10;6:275. doi: 10.3389/fchem.2018.00275

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Copyright © 2018 Sahoo and Nair.

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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NVE MD simulation using QM/p–MM implementation for 1H₂O (QM) + 4H₂O (p–MM) system: (A) total energy (violet) and potential energy (green) (B) orbital kinetic energy, and (C) shell temperature. All the energies are in Hartree unit and temperature is in Kelvin. E_Cons is the drift in total energy per atom per ps.