[gmx-users] Trajectory to matrix

[Mark Abraham]

On 22/11/2011 7:27 PM, Alex Jemulin wrote:
> Dear all
> 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
> e.g. LYS-N1

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.

Mark
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