During the production runs for each system the NPT ensemble was used: the 1.0 bar pressure was maintained with the help of Monte Carlo barostat and 310 K temperature was controlled by Langevin thermostat. Frames were recorded every 0.1 ns. The files were made ready for analysis by aligning and centering the complex, stripping away water molecules and writing the output in the format of xtc (compressed Gromacs trajectory) using cpptraj tool. The Amber production simulations were 4*500 ns in length for both force fields, resulting in 2 μs of total simulation time for each complex.