> To explore more configuration space
> and find lower energy, low-temperature molecular dynamics is worth a
> try, in vacuum. I would suggest 10K and 100K for an initial look.
The thing to do is watch the resulting movies to understand how
the system moves. Since the vacuum calculations go quickly, the
cost is cheap. Then one can make more informed choices in setting
up solvated simulations, and develop an eye for the movies they
generate.
Bill
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Received on Mon Jul 11 2011 - 19:30:08 PDT
