Please keep the discussion on the mailing list.
Acoot Brett wrote:
Dear Justin,
My question is a reaction can occur in 2 direction, i.e., forward
direction and reverse reaction. As for before the start of production MD
the system has fully equilibrated, thus during the whole production MD
there will be no significant energy change. But then why the system
should converge, or vibrate around the converge conformation, rather
than vibrate around the production MD start conformation?
Equilibration is typically done with restraints on the solute. Thus, the data
collection stage is the first time that the solute is allowed to move freely.
Further, equilibration is typically far shorter in terms of time than the actual
data collection phase. The timeframe required for the collection of useful data
varies depending upon the question being asked, but you need to always be
mindful of the different lengths of time that it takes for various physically
relevant behaviors to take place. The extent of change observed between the
starting an converged structures depends entirely upon the inherent behavior of
the molecule(s) being studied.
-Justin
--
========================================
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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