...
State | Min(QM) | Min(MM) | Range(QM) | Range(MM) | Max-RMSD angstrom | Energy-RMSE kcal/mol |
|---|---|---|---|---|---|---|
initial (with restraints) | 0 | 150 | 0 - 3.196 | -0.959 - 4.368 | 0.084 | 1.0429 |
final (with restraints) | 0 | 165 | 0 - 3.196 | -0.288 - 3.286 | 0.095 | 0.1933 |
initial (without restraints) | 0 | 150 | 0 - 3.196 | -0.858 - 4.539 | 0.0372372 | 1.1034 |
final (without restraints) | 0 | 165 | 0 - 3.196 | -0.239 - 3.303 | 0.388 | 0.1823 |
...