[CP2K-user] [CP2K:16959] Re: hydrogen shooting out randomly

[Eric Ledieu]

right, that is rather bare. I am running AIMD with the following script. 

On Thursday, May 12, 2022 at 11:55:19 AM UTC-5 Marcella Iannuzzi wrote:

>
> 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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