[gmx-users] how to calculate position displacements ??

Kiwoong Kim ilmarekw at gmail.com
Tue Jan 10 08:09:06 CET 2012


I have questions about calculating the position change of each particles.

Consider there are 4 atoms diffuses into some channel.

Hence, the aim is to calculate position change (only z-axial direction) of
each particles (4 atoms) with respect to time.
I want to keep track of the z-directional position of whole atoms onto same
The x and y - directional position changes can be discarded.

The graph would have to be labeled as following ways:

x-label: time (ps)
y-label: z (angstrom)

there would be 4 curves (because there exist only 4 atoms for example)

Is there any option to obtain this graph in gromacs???

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