[CP2K-user] [CP2K:16956] hydrogen shooting out randomly

[Eric Ledieu]

Dear CP2K community

I am seeing some odd behavior with the hydrogen on a couple of molecules. I 
think it is something to do with periodic boundary interactions, and I was 
wondering if there was a way to minimize initial positions. I don't have 
classical MD parameters ready, as I am running it AIMD, but I can assign 
GAFF values and run it a round through amber minimization I guess, but I 
don't know if CP2K can take amber output. Any guidance would be much 
appreciated. 

With best wishes
Eric


[image: Screen Shot 2022-05-12 at 10.56.06 AM.png]


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