[gmx-users] X and Y dimensions in nanometers
Mark.Abraham at anu.edu.au
Fri Sep 9 04:03:58 CEST 2011
On 9/09/2011 4:12 AM, Conrado Pedebos wrote:
> Dear gmx-users,
> I am working with a system composed by 20 molecules which are
> aggregated in water. I want to calculate the dimensions of this
> aggregate, but it has an elipsoidal shape, instead of a globular
> shape, as follows in this representation:
> -----( ____________)------X
> Which gromacs tool could I use to perform this analysis and calculate
> X and Y (nm) as a function of time?
I don't think there is anything to do X, but g_mindist -max can do Y.
Aligning your principal axes with the coordinate axes and looking at the
distribution of the coordinates found with g_traj and then g_analyze is
probably the best you can do.
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