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Frequency of transitions of C-C-C-C dihedrals φ0 and φ1 in b1, b2 and b3 from IT-TI and sesTI calculations, averaged over replica and λ. Standard deviations in parentheses.
| Model | Method | Frequency of dihedral transition [ns−1] | |
|---|---|---|---|
| φ0 | φ1 | ||
| b1 | IT-TI | 2.8 (0.2) | 2.9 (0.2) |
| sesTI | 15.5 (0.8) | 15.4 (0.7) | |
| b2 | IT-TI | 0.2 (0.1) | 0.2 (0.1) |
| sesTI | 4.7 (0.2) | 5.0 (0.4) | |
| b3 | IT-TI | 0.0 (0.0) | 0.0 (0.0) |
| sesTI | 35.2 (0.7) | 36.2 (1.0) | |
