[gmx-users] discrepancy trjconv and gmxdump

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 2 13:18:30 CET 2011

On 2/11/2011 10:23 PM, Gavin Melaugh wrote:
> Hi all
> I have generated a gro file from a traj.trr file using trjconv. When I
> use gmxdump on the same traj.trr file to output a generic format history
> file it seems that there is a discrepancy in the coordinates of some
> atoms in a particular frame. Essentially I output frame 5 using trjconv,
> then I take the corresponding frame from the history file and covert it
> to gro format. I then run vimdiff on the two files. There are sign
> differences with the coordiante components. The atoms in question are at
> the edge of the periodic box. I was just wondering why there is a
> discrepancy in the two utilities?

Without actual command lines that produced output and actual examples of 
what you think is anomalous we can't say.


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