[gmx-users] Equilibration at each temperature in simmulated annealing

[Mark Abraham]

Hi,

That's still not going to have any effect. You're probably referring to
ref-t, which is exactly what simulated annealing is documented to replace.

Mark

On Tue, Sep 26, 2017 at 3:15 PM lan hoa Trinh <trinhlanhoa at gmail.com> wrote:

> Thanks! sorry for the spelling error, I just meant tcoupl.
>
> Sent from my iPhone
>
> > On Sep 26, 2017, at 6:30 AM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
> >
> > Hi,
> >
> > It'll equilibrate if you leave it alone long enough at an annealing
> point,
> > as normal. See
> >
> http://manual.gromacs.org/documentation/2016.4/user-guide/mdp-options.html#simulated-annealing
> .
> > I don't know what you mean by referring to the non-existent t_couple
> >
> > Mark
> >
> >> On Tue, Sep 26, 2017 at 8:49 AM Hoa Trinh <trinhlanhoa at gmail.com>
> wrote:
> >>
> >> Hi all,
> >> I would like to cool my system from 200K to 100K via multiple
> intermediate
> >> temperatures and at each temperature, the system is equilibrated for a
> >> while before decreasing temperature.
> >> I am thinking of doing something like this:
> >> annealing_temp = 200 150 150 100 100
> >> But I am afraid this is not going to equilibrate my system at 150K
> since I
> >> only have one value of t_couple in mdp file. That means I can only
> choose
> >> to equilibrate my system at either 150K or 100K.
> >> So how can I equilibrate my system at each temperature in simulated
> >> annealing?
> >> I am looking forward to hearing from you.
> >> Thanks in advance!
> >> Best regards,
> >> *Lan Hoa*
> >> --
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