[gmx-users] simulated annealing (SA)

[Justin A. Lemkul]

shahab shariati wrote:
> Dear Justin
>  
> thanks for your attention
>  
> In mdp file, if annealing_temp and annealing_time values are as follow:
>  
> annealing_temp = 200  700  600  500  400  300   
> annealing_time =    0    30    40   50    60    70
>  
> so, dt and nsteps have to determine such that time of SA simulation be 
> 70. is it true?
>  
> 

Not necessarily.  Per the manual (assuming "annealing = single"):

"A single sequence of annealing points. If your simulation is longer than the 
time of the last point, the temperature will be coupled to this constant value 
after the annealing sequence has reached the last time point."

So your simulation could exceed 70 ps, if desired.

-Justin

>  
> 

-- 
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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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