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Average water-water, water-serine hydrogen bond relaxation time, and orientational correlation time in the LS2 channel as a function of QM/MM methodology.
| Method | water-water hydrogen bond relaxation time (ps) | water-serine hydrogen bond relaxation time (ps) | water orientational correlation time (ps) |
|---|---|---|---|
| BLYP-D | 1.26 | 0.86 | 24 |
| HCTH | 1.20 | 1.03 | 28 |
| B3LYP-D | 1.38 | 0.93 | 23 |
| SCC-DFTB | 0.21 | 0.42 | 7 |
