Unless otherwise specified, all simulations carried out for this work consisted of a single molecule in vacuum, simulated with a 2 fs timestep. GAFF 28 forcefield parameters were used, and GROMACS was the MD engine used. WTMetaD was carried out using the Plumed 30 plugin for GROMACS. The simulations were carried out in the NVT ensemble, at a temperature of 300K, maintained using the velocity-rescaling thermostat developed by Bussi et al. For the determination of WTMetaD parameters, a short 10 ns unbiased simulation was run. The marginal FES in each torsion was computed. A Gaussian Mixture Model was fitted to the resulting FES, and the smallest width parameter of the GMM, corresponding to the narrowest local minimum in the marginal FES, was considered as the minimum reference width for the marginal under consideration. The width of the Gaussian terms used to update the metadynamics bias was set to a quarter of the minimum reference width. Following the end of the WTMetaD simulation, configurations from the simulation were paired with the total deposited bias at the corresponding position in conformation space, which was in line with the final bias approximation.