[CP2K-user] [CP2K:18148] Re: Metadynamics: Periodic boundary conditions

Marcella Iannuzzi marci.akira at gmail.com
Mon Dec 5 09:53:19 UTC 2022

Dear Aditya

Yes PBCs work 

On Saturday, December 3, 2022 at 8:46:21 AM UTC+1 goyal.a... at gmail.com 

> Dear Cp2K users
> I'm performing standard metadynamics simulations for my reaction system. I 
> have attached 1.xyz files for you to look at. In the attached (1.xyz) 
> file, a water molecule is moving away from the other molecule during the 
> MetaD run. I'm running all calculations using the PERIODIC XYZ keyword for 
> the unit cell in the input file.  The attached 2.xyz file is just a 1.xyz 
> cell repeated in the x & y direction. In the 2.xyz file, a water molecule 
> is clearly interacting with other molecule after repeating. So, are they 
> still interacting through metadynamics, or are they far apart? I would need 
> a hydrogen atom transfer between molecules for a complete reaction. Do 
> periodic boundary conditions work during metadynamics?
> Regards
> Aditya

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