[gmx-users] about pressure coupling

[Justin A. Lemkul]

Osmany Guirola Cruz wrote:
> I have the following doubts about position restrain mdp file: 
> 
> Position restraint should be done with pressure coupling? 
> 

Equilibration (with or without restraints) should be done under the conditions 
you wish to model.

> Would you recommend a number of nsteps when doing position restraint,
> for example for a protein having 600 aminoacids? 
> 

There is no such standard.  Equilibration is considered complete when the 
thermodynamic observables of the system have converged to suitable values. 
Refer to some basic tutorial material for more information.

-Justin

> Thanking in advance, 
> Osmany
> 

-- 
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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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