[gmx-users] Fwd: Selecting the temperature distribution
devicerandom at gmail.com
Thu Apr 25 13:11:17 CEST 2013
This hints at an interesting protocol/attempt, at least for a sort of
newbie like me. Can you elaborate? Did they exchange?
On 25 Apr 2013 13:06, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
> 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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