[AMBER] [cpptraj] Angle between atom and two centroids

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From: Eiros Zamora, Juan <j.eiros-zamora14.imperial.ac.uk>
Date: Fri, 18 May 2018 11:14:11 +0000

Dear cpptraj experts,

I’m interested in calculating the ‘bending' angle of a protein that has two globular domains joined by a flexible linker.

I think I can do this by defining a centroid for each globular domain (the center of mass) and calculate the angle formed by these two centroids to an atom located in the linker that joins them.

Can this be done in cpptraj? If so, could you point me towards the relevant commands?

Thanks,

Juan
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Received on Fri May 18 2018 - 04:30:02 PDT