[gmx-users] rotational diffusion for non-globular proteins

Paymon Pirzadeh ppirzade at ucalgary.ca
Tue Feb 7 18:43:48 CET 2012

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?


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