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

[David van der Spoel]

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.
> 

could it be that you have written the xtc file with a precision of 10000 ?



> "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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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