[gmx-users] Overlapping frames within one .xtc

Paul bauer paul.bauer.q at gmail.com
Wed Aug 15 10:51:34 CEST 2018


if you restart a run from the checkpoint file than any recent version of 
GROMACS will make sure that there are no overlapping frames and that the 
continuation is exact.
What were you trying to do on the command line when you wanted to 
continue the run, and what version have you been using?



On 15/08/18 10:43, Sergio Perez wrote:
> Dear GMX comunity,
> I would like to know if a run is interrupted abruptly (killed by the user)
> and then is restarted with -append option, is there any chance that
> overlapping frames are generated within the .xtc file?
> If this were to happen, would
>   gmx trjcat -f trj.xtc -o trj2.xtc -overwrite
> solve the problem?
> Thank you all very much in advance!
> Best,
> Sergio Pérez-Conesa

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