[gmx-users] Trajectory to matrix
alexbioinfo at yahoo.com
Tue Nov 22 09:36:45 CET 2011
Where can I download the old version?
Da: Mark Abraham <Mark.Abraham at anu.edu.au>
A: Discussion list for GROMACS users <gmx-users at gromacs.org>
Inviato: Martedì 22 Novembre 2011 9:32
Oggetto: Re: [gmx-users] Trajectory to matrix
On 22/11/2011 7:27 PM, Alex Jemulin wrote:
>I need to export all MD trajectory's data to a matrix.
>As column header I'd like to put each atom indentified by residue name and progressive number
That will be your job to parse the .gro file suitably and write a header.
In the rows I'd like to put z coordinate changing in time.
g_traj -xvg none is the place to start.
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