[gmx-users] simulated annealing (SA)

[Justin A. Lemkul]

shahab shariati wrote:
> Hi all
>  
> For simulated annealing simulation, except things mentioned as 
> follow,what things should be in mdp file?
>  

Specify anything you need to.  If a default value isn't what you want, change 
it.  There are many settings beyond what you've listed below that you need to 
consider.

http://manual.gromacs.org/current/online/mdp_opt.html

-Justin

> integrator
>  
> dt
>  
> nsteps
>  
> annealing
> 
> annealing npoints
> 
> annealing time
> 
> annealing temp
> 
> tcoupl
> 
> tc_ grps
> 
> tau_t
> 
> ref_ t
> 
>  
> Any help will highly appreciated!
> 

-- 
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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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