[gmx-users] steady

Justin A. Lemkul jalemkul at vt.edu
Thu Oct 9 16:26:02 CEST 2008

shahrbanoo karbalaee wrote:
> thank you justin .
> would you please tell me how can it equilbrated?is it the table rmsd
> aor visualization?or  the time pr-md for 10 ns  is enough (for tfe and
> spce)?

Such information is usually based on experimental observables (density, heat 
capacity, etc.)  I would suggest looking into the literature to see how others 
have prepared mixed solvents, as well as searching for your particular case of 
TFE in water to see if you can find any of those parameters (or others).

Visual inspection can help you evaluate the dispersion of your molecules, but 
you certainly can't justify the validity of your system by saying "it looked 
good" :)



Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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