Hi all, I'm simulating a system of two reservoirs connected by a carbon nanotube. The reservoir wall atoms and carbon nanotube atoms are held in place using freeze groups at all times. I'm currently equilibrating the reservoirs separately by also freezing the water inside the nanotube, but after 20 ns two of the frozen water molecules have jumped outside of the nanotube into a supposedly inaccessible region. What could cause this? Should I be worried?
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