[gmx-users] Fwd: Selecting the temperature distribution

Mark Abraham mark.j.abraham at gmail.com
Thu Apr 25 13:05:37 CEST 2013

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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