[CP2K-user] How to remove repeated entries in -pos-1.xyz file from MetaD simulation?

Raghav raghavs... at gmail.com
Tue Apr 23 19:26:21 UTC 2019

Dear Tiziano and Travis,

Thanks a lot! 


On Wednesday, 17 April 2019 23:50:28 UTC+5:30, Raghav wrote:
> Dear all,
> I'm running a *Metadynamics* simulation and I *restarted* my calculations 
> many times, as a result I have a lot of *repeated* entries in my -
> pos-1.xyz file.  For e.g steps 21 to 29 are repeated in the attached file 
> as a result of restarting.
> I have to perform analysis on the trajectory but for that I need to remove 
> the *repeated *entries. Does anyone know how to do this? 
> My system is very large and the trajectory as well, hence doing this 
> manually is a daunting task.
> Thanks and Regards,
> Raghav
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