Table 2.
RMSE, AUE and ME when all data in each λ window (0–5 ns) was used and when the first nanosecond was discarded as equilibration (1–5 ns)
| Parameter | Oct | All (0–5 ns) | Equilibrated (1–5 ns) | Entrya | ||||
|---|---|---|---|---|---|---|---|---|
| RMSE | AUE | ME | RMSE | AUE | ME | |||
| OPLS-AA | Dry | 2.83(5) | 2.68(5) | 2.68(5) | 2.79(5) | 2.61(5) | 2.61(5) | cp8kv |
| OPLS-AA | Wet | 2.62(5) | 2.50(4) | 2.50(4) | 2.72(5) | 2.61(5) | 2.61(5) | 623c0 |
| LigParGen | Dry | 1.90(6) | 1.79(6) | 1.66(6) | 1.71(6) | 1.57(6) | 1.57(6) | eufcy |
| LigParGen | Wet | 1.80(6) | 1.68(6) | 1.68(6) | 1.62(6) | 1.51(6) | 1.51(6) | mwuua |
| GAFF | Dry | 2.36(8) | 2.13(7) | 2.13(7) | 1.52(7) | 1.28(7) | 1.28(7) | sqosi |
| GAFF | Wet | 2.26(7) | 2.07(7) | 2.07(7) | 1.71(8) | 1.48(7) | 1.48(7) | 6nmtt |
| CGenFF | Dry | 1.08(6) | 0.90(6) | 0.24(6) | 1.17(5) | 0.91(6) | −0.32(6) | 3oqhx |
| CGenFF | Wet | 1.48(5) | 1.21(5) | 0.16(5) | 1.42(5) | 1.05(5) | −0.10(5) | —b |
a
The corresponding submission entry codes for the raw data used to calculate the results. Entries in this table were processed with alchemlyb-MBAR and are not the results that were submitted to SAMPL6; instead see Tables S4–S7 in the Supplementary Information for the submitted results, which were processed with mdpow-TI (Simpson’s rule).
b
Results with CGenFF in wet octanol had not been submitted to SAMPL6 but were computed for this work to enable a complete comparison.