[gmx-users] error in .trr files

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 4 14:41:08 CEST 2007

Rakesh Mishra wrote:
> Dear GMX Users
> I recently ran a 1ns simulation and got a trajectory file which I 
> extended for further runs using tpbconv. The subsequent runs went fine. 
> However now when I try to concatenate the files it gives me an error 
> message saying :
> frames around 159 ps  had a different  spacin than rest . could be gaps 
> or overlaps that could not be corrected automatically
> It then proceeds to cocatenate theremaining files into a single xtc file
> Is there any way that I can reclaim the data?

It sounds like something broke back around 159ps. Have a look at the log 
file around that timestep. Also, please report the command line you gave 
to trjcat, since in general, it's possible your problem is there.


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