[gmx-users] equilibtarion peiods for position restrain

Justin A. Lemkul jalemkul at vt.edu
Sun Oct 12 13:39:23 CEST 2008

hazizian wrote:
> hi 
> How could we test that the protein + solvent come to equilibration after 
> position restrain job.
> my protein have 322 residue and I don't konw how much time the equilibtarion 
> peiods should be? 

It varies depending a bit upon the system, but in general you can look to see if 
certain observables have reached a stable value, especially temperature and 
density (under an NPT ensemble).


> thank's.
> --
> Tehran University of Medical Sciences
> www.tums.ac.ir
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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