[gmx-users] Trajectory to matrix
Mark.Abraham at anu.edu.au
Tue Nov 22 09:32:32 CET 2011
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.
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