Table 2. Number of Round-Trips, Full-Trips and Average Number of Unique λ-Point Visits of the Replica Trajectories of All Performed HREMD Simulations.
| free-energy term | simulation | no. of round-trips | no. of full-trips | average unique visits |
|---|---|---|---|---|
| ΔGbind⊖,res | RS/wt | 0 | 4 | 37.1 |
| ZS/wt | 2 | 12 | 39.9 | |
| ZL/wt | 2 | 11 | 39.1 | |
| RS/P692A | 2 | 15 | 41.8 | |
| ZS/P692A | 3 | 6 | 40.1 | |
| ZL/P692A | 0 | 6 | 39.2 | |
| ΔGen,drb | complex/HR/wt | 0 | 3 | 19.7 |
| complex/HR/P692A | 0 | 3 | 21.2 | |
| complex/SCR/wt | 0 | 1 | 22.4 | |
| complex/SCR/P692A | 1 | 2 | 21.1 | |
| ΔGen,1u | UBM2/HR/wt | 0 | 3 | 20.0 |
| UBM2/HR/P692A | 0 | 2 | 19.6 | |
| UBM2/SCR/wt | 0 | 4 | 24.3 | |
| UBM2/SCR/P692A | 1a | 4a | 22.6a | |
| ΔGen,2u | UBI/HR | 12 | 19 | 27.7 |
| UBI/SCR | 3 | 11 | 28.6 |
a
Total simulation time of 100 ns instead of the 50 ns considered by default.