Comments (2)
See http://www.sciencedirect.com/science/article/pii/037026938791197X for the paper describing this method.
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A question popping into my mind would be: what happens when NVE is performed and temperature drops considerably?
I do not remember, but I have seen this. I'll check my notes tomorrow. I think that this is why you will want to use NVT simulation instead of NVE with the same temperature as the MC simulation. If/when the MD simulation is at equilibrium, the actual potential energy should only fluctuate around the MC energy.
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Related Issues (20)
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