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

[Xiaobing Feng]

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


Any idea how to fix it? Many thanks in advance.

Yours,

Xiaobing
 



	

	
		
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