[gmx-users] (no subject)

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Tue Oct 5 12:31:25 CEST 2004

> I need to read the coordinates of certain atoms from my trr-file from my
> simulation. I have seen that the trr file can be converted to ascii with
> gmxdump, but the files are very large,and for I have 500 ns simulations
> and I need to do that for a lot of simulations, I do not have enough
> space.
> Is there any way to extract only the coordinates for, say, atom 3 - 6, for
> every timestep? How would you do it?
you can use the program trjconv:

trjconv -f x.trr -s x.tpr -o x.gro -n index.ndx

where the file index.ndx look like


the ouput file is x.gro


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