[gmx-users] about pressure coupling

Justin A. Lemkul jalemkul at vt.edu
Mon Feb 7 22:54:44 CET 2011

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.


> Thanking in advance, 
> Osmany


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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