Hello, My take on g_rotacf is that calculates the correlation times for a globular proteins that basically the moments of inertia can be assumed to be the same in all directions. Then, a single diffusion constant can be calculated for the whole protein. What if your protein is for instance a single alpha helix? How g_rotacf can generate the correlation times for rotation over different axes (along the helix, perpendicular to helix axis) separately? Best,
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