[gmx-users] Fwd: Selecting the temperature distribution

[Mark Abraham]

Yes,  I got exchanges. By construction! :-)

Email me off-list if you would like a methods description (for what it is
worth).

Mark


On Thu, Apr 25, 2013 at 1:11 PM, massimo sandal <devicerandom at gmail.com>wrote:

> 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).
> >
> > Mark
> > --
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