Molecular dynamics trajectories of C3 H8 O molecule and its structural isomers

Molecular dynamics trajectories of C3 H8 O molecule and its structural isomers

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 time = 200.0 ps dump time = 10.0 fs step = 0.4 fs --- Energies and forces are in eV and eV/Angstrom Filenames are intended to be self-explanatory Dataset is intended t...

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Bibliographische Detailangaben
1. Verfasser: Tsitsvero, Mikhail
Format: Dataset
Sprache:eng
Schlagworte:
molecular dynamics
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Zusammenfassung: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 time = 200.0 ps dump time = 10.0 fs 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.
DOI:10.5281/zenodo.6477024