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| quantity | unit | equation | output file | fixed | flexible | controlled by |
|---|---|---|---|---|---|---|
| V(t) | kJ/mol | see Table 1 | rotation | X | X | nstrout |
| θref(t) | deg | θref(t) = ωt | rotation | X | X | nstrout |
| θav(t) | deg | 50 | rotation | X | - | nstrout |
| θfit(t), θfit(t,n) | deg | 52 | rotangles | - | X | nstsout |
| y0(n), x0(t,n) | nm | 32, 33 | rotslabs | - | X | nstsout |
| τ(t) | kJ/mol | 53 | rotation | X | - | nstrout |
| τ(t,n) | kJ/mol | 53 | rottorque | - | X | nstsout |
