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

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Jan 10 08:48:35 CET 2012

Hi Kiwoong Kim,

Check out g_traj



On Tue, Jan 10, 2012 at 8:09 AM, Kiwoong Kim <ilmarekw at gmail.com> wrote:
> Hi.
> 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
> graph.
> 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???
> Thx.
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Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands

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