Likewise, I agreed with what Massimo said. As an example, I recently did a fairly large set of REMD simulations of a 320-atom disordered peptide with rather more water and many fewer replicas than you propose. I did so because I expected low barriers and large maximum diameter (the latter from an implicit-solvent REMD). Even after the fact, I cannot demonstrate that my decisions were correct (and probably could not even if I could have produced clearly converged ensembles).
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