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ramess101 avatar ramess101 commented on June 28, 2024

@mrshirts

Let me clarify where these points came from. These points represent 60 replicate simulations. The box volume represents the average box volume from an NPT run. The pressure represents the average pressure from the NVT simulation using the average box volume found previously. So this does not mean that a single NPT simulation will have similar distributions of box volumes for the two barostats. Rather it shows that the distribution of the average box size is similar for both barostats. This makes more sense to me, since we know that Berendsen does not give good fluctuations but it should still give a good average.

from ifpsc_10.

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