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
--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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