[gmx-users] simulated annealing

[Justin A. Lemkul]

leila karami wrote:
> Hi gromacs users
>  
> it is my mdp file: 
> 
> annealing: single
> 
> annealing_npoints: 5
> 
> annealing_time: 0  3  6  9  12 
> 
> annealing_temp: 500  450 400 350 300
> 
> 300 is my ref-t. is it true?
> 

The value of ref_t doesn't matter so much, since, according to the manual:

"The actual annealing is performed by dynamically changing the reference 
temperature used in the thermostat algorithm selected, so remember that the 
system will usually not instantaneously reach the reference temperature!"

-Justin

> Thank you so much for any help!
> 
>  
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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