Data for "Energy-conserving molecular dynamics is not energy conserving"
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Data for:Lina Zhang<sup>†</sup>, Yi-Fan Hou<sup>†</sup>, Fuchun Ge, Pavlo O. Dral*. Energy-conserving molecular dynamics is not energy conserving. <i>Phys. Chem. Chem. Phys.</i> <b>2023</b>, <i>Just Accepted</i>. DOI: 10.1039/D3CP03515H.* N2O_dynamics.zip - trajectories and TBE energies of N<sub>2</sub>O dynamics, instructions, and scripts, see also README file in this zipped directory* h2_benzene.zip - trajectories and TBE energies of H<sub>2</sub> and benzene dynamics, instructions, and scripts, see also README file in this zipped directory<br><br>The data such as MD trajectories and IR spectra were generated with the open-source MLatom as described in https://github.com/dralgroup/mlatom/tree/energyconservingmd.
创建时间：
2023-08-22
