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

Raghav raghavs... at gmail.com
Wed Apr 17 18:20:27 UTC 2019


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190417/2367f5ff/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O-pos-1.xyz
Type: chemical/x-xyz
Size: 10600 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190417/2367f5ff/attachment.xyz>


More information about the CP2K-user mailing list