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...
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Dataset |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext bestellen |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Schreiben Sie den ersten Kommentar!