[gmx-users] trjconv_d -f traj.xtc -dump 180.0 -o 180ps.gro

[Yang Ye]

Xiaobing Feng wrote:
> Dear everyone,
>
> I wanted to extract a frame from traj.xtc file
> to start a new run with different .mdp file.
>
> I ran
>  trjconv_d -f traj.xtc -dump 180.0 -o 180ps.gro
>
> No problem, the .gro file was created, however, the
> format seems wrong. It uses f9.4 for the coordinates,
> instead of f8.3 as told in the manuel, so this gave
> error message when I ran grompp_d.
>
> "trjconv" generated the same output. I'm using Gromacs 3.3.
>
> The head part is as follows
>
> Generated by trjconv : SCN fluctuation t= 180.00000
> 18432
>     1SCN      N    1   0.1511  -0.0590   0.3121
>     1SCN      C    2   0.1039  -0.0360   0.2088
>     1SCN    CH2    3   0.0430  -0.0150   0.0801
>     1SCN    CH2    4   0.0490   0.1360   0.0500
>     1SCN      C    5   0.1858   0.1779   0.0350
>     1SCN      N    6   0.2932   0.2211   0.0280
>
>
>   
use awk to parse the .gro
> Any idea how to fix it? Many thanks in advance.
>
> Yours,
>
> Xiaobing
>  
>
>
>
> 	
>
> 	
> 		
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