Dear gmx users,
Usually, we perform NPT MD to achieve optimized density of system and start
another NVT MD to calculate other properties of interest. I think there are
three possible ways to choose the structure to start another NVT MD:(1) the
structure of last step in NPT MD trjectory;(2)the structure in NPT MD trjectory
with the density closest to the averaging density;(3)the structure of last step
in NPT MD trjectory but the box size needs to be rescaled so that it is the
averaging size. My question is: which way should be chosen to start another NVT
MD? I do not know whether this question is suitable here. Any hints would be
thanked very much.
Best wishes,
xiaowu
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