Dataset for the paper "Kinetic rates calculation via non-equilibium dynamics"

In this repository we have four different archives:

-input_data.zip, which contains all the input data to run the simulations shown in the manuscript (GROMACS and plumed input data), and the python script used to filter and analyze the data.
-unbiasedMD_multi-eGO.zip, which contains all the long unbiased simulations with the multi-eGO model (10 replicates, 10 µs each).
-simulation_data_multi-eGO.zip, which contains all the ratchet&pawl MD (rMD) simulations (xtc trajectories, rMD bias information and collective variable progression) for all the 660 independent runs performed using the multi-eGO potential.
-simulation_data_aa.zip, which contains all the ratchet&pawl MD (rMD) simulations (xtc trajectories, rMD bias information and collective variable progression) for all the 600 independent runs performed using the all-atom DES Amber potential.