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

Mark Abraham mark.j.abraham at gmail.com
Tue Sep 26 13:30:48 CEST 2017


It'll equilibrate if you leave it alone long enough at an annealing point,
as normal. See
I don't know what you mean by referring to the non-existent t_couple


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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