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Correlation between uncertainties of binding free energies and net charge for each system. RMSE is the root mean square difference between OSRW results and the reference BAR results.
| Guest | RMSE (kcal/mol) | Charge |
|---|---|---|
| C5b | 1.35 | 2 |
| C4 | 1.34 | 2 |
| C10 | 1.28 | 2 |
| C1 | 1.05 | 2 |
| C5 | 0.98 | 1 |
| C6 | 0.90 | 1 |
| C2 | 0.85 | 1 |
| C13 | 0.80 | 1 |
| C3 | 0.80 | 1 |
| C14 | 0.68 | 1 |
| C11 | 0.49 | 1 |
| C12 | 0.46 | 1 |
| C7 | 0.45 | 1 |
| C8 | 0.41 | 1 |
| C9 | 0.30 | 1 |
