Molecular dynamics trajectories of C3 H8 O molecule and its structural isomers
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Forces and Energies for 200 ps MD trajectory of OCH2C2H6 molecule by xTB/GFN-2, NVE ensemble -------------------------------------------------- MD params: temp = 300.0 K / 500.0 K<br> time = 200.0 ps<br> dump time = 10.0 fs<br> step = 0.4 fs ------------------------------------------------ Energies and forces are in eV and eV/Angstrom Filenames are intended to be self-explanatory Dataset is intended to be used for machine learning algorithms tests.
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2022-05-06
