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

[lan hoa Trinh]

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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