plumed
Hrex exchange rate changes after simulation restarts from checkpoint
Dear plumed dev team, I am running several hrex funnel MetaD simulations and I noticed that the exchange rates act weirdly. Initially, I get (very) high exchange probabilities between all replicas but, as the simulations proceed, in some cases the energies diverge and the exchange probabilities go to zero. This would make sense if it was not for the fact that, after continuing the simulations from the corresponding checkpoint files, the differences in energies are simply not there anymore and the exchange probabilities go back to near 1
Here you can find the jupyter notebook summarizing the results for each system:
and here you can find the example files for each system and the plumed file:
Thanks for your help with this!
