Details of the DF/HRE-MD simulation of tmon_p2H.

The table contains quantities for every replica that are required for the free energy calculations. The columns show the state assignment, the replica number, the sampled volume (Vsampled), replica exchange probability (Pex), reaction coordinate value (λ), ideal distancefield distance (l0), accessible volume (V(l)) and raw free-energy according to the free-energy profile (Awham). V(l) and Awham were calculated based on the restraining distance assigned to the replica. The last row contains the unbound volume (Vunb), calculated from the volume sampled by the phosphopeptide in all Unb state replicas, and the volume of simulation box (Vbox).