[CP2K-user] [CP2K:16957] Re: hydrogen shooting out randomly

[Marcella Iannuzzi]

Dear Eric 
the information you provide are not sufficient to understand what is going 
wrong in the simulation
cp2k can run MM with the amber force field
Regards
Marcella

On Thursday, May 12, 2022 at 6:10:26 PM UTC+2 eric.ledi... at gmail.com wrote:

> 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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