Hi all,
I have started three MD simulations with different initial conditions in
order to explore as much as possible - the problem is that one of the
simulations stays in the same conformation during the whole 20 ns simulation
- so one could be happy and think that it converged to the most stable
structure but when I compare with the other two simulations it more seems
that it has been "trapped" in some stable minimum - so how to treat this?
Sample more but how much more - I would presume that I would need some more
sampling but one could also be "unlucky" and stay in a local minimum for
long time.
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Received on Tue Aug 31 2010 - 06:30:07 PDT
