-2 ). Then, a 10 ns sampling step was done without restraints. Equilibration and production were simulated at 300 K using a Langevin thermostat (with a collision frequency of 4 ps ) and a Berendsen barostat at 1 bar, using 2 fs steps with hydrogen atoms constrained using the SHAKE algorithm. The equilibrated systems were transformed into NAMD format and re-heated in steps of 10 K without restraints. A second equilibration was performed in NAMD in the NPT ensemble using a Langevin thermostat and Nosé-Hoover Langevin pressure control at 300 K and 1 bar, respectively. For each ligand, two snapshots of the equilibration were extracted as starting points for the τRAMD simulations. We used the τRAMD tcl wrapper to perform random accelerated trajectories with a force of 16 kcal mol