[gmx-users] protein XYZ dimension function of time

atanu das samrucu at yahoo.co.in
Wed Jan 11 09:30:23 CET 2017

Hi All,
Is there a simple way to calculate a protein's X, Y, and Z dimensions from a trajectory as a function of time (not the box vector, the protein dimensions as in how the protein spreads itself in the 3 directions as the simulation progresses i.e. XX, YY, ZZ)? I see that GROMACS has an option to estimate protein volume as a function of time, but I need to know how the individual dimensions change as a function of time. 

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