[CP2K-user] [CP2K:20307] CP2K NPT_f trajectory

[Alex Lyu]

HI All,

I have just completed my first NPT_F XTB simulation on CP2K. I noticed that 
the trajectories were a little off when I visualised it in VMD. My 
molecules were not within the simulation box. I then tried rotating the my 
coordinated by (90-gamma)/2 which solved my issues, but I am still not sure 
what is going on here and whether this is even the correct thing to do. I 
wonder if I have missed something or maybe CP2K extracted things 
differently to have caused this. I hope that my explanation made sense. 
Thanks a lot in advance!

Stefani

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