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
|
|
Y
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.
Mark
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