The output configurations of these equilibration stages were used as starting points for MD, WT-MetaD, and infrequent WT-MetaD production runs. Temperature and pressure were kept constant using the v-rescale thermostat and the Parrinello-Rahman 92 or Berendsen barostats (the latter used if the former provided poor stability, see Table for more details). Unless specified, we used the same temperature (T = 298 K) and pressure (P = 1