In order to find the best set of values for k push , α, and s, i.e. the values for which the MD simulations find the three target products in Figure , different parameter combinations are tested using the work flow presented in Figure . The mapped reactant SMILES is embedded using RDKit followed by an MMFF94 force field optimization, also done using the RDKit, after which the structure is written to file. The structure is then relaxed for 2 ps without the RMSD biasing potential (but with the wall biasing potential) and the end structure in the trajectory is used in the 100 50-ps meta-dynamics runs.