[CP2K-user] [CP2K:17838] Re: Molecules moving far apart during metadynamics

[Matt Watkins]

Hello,
sorry I don't know the metadynamics code well.
Maybe if you explain very clearly what you want to achieve and include your 
input / output you can get more assistance.
Matt

On Thursday, 6 October 2022 at 14:41:14 UTC+1 goyal.a... at gmail.com wrote:

> Dear All,
>
> I am performing metadynamics simulation on my system having 2 molecules to 
> perform a reaction with coordination numbers as 2 collective variables. 
> Unfortunately, a molecule is moving far apart from the other molecule 
> (fixed) during simulation. So, I wanted to apply a boundary to restrict the 
> motion of moving molecule within a certain distance (d) from the fixed 
> molecule,  to maintain enough interactions to perform this reaction. I've 
> seen some answers suggesting restraining the distance using a collective 
> variable but that would fix the moving molecule to distance 'd '  in space 
> and restrict its motion for distances ≤ d .  Ideally, the moving molecule 
> should stay within distance : (0 to d ) for a good metadynamics run. Any 
> suggestions would be appreciated.  
>
> Regards
>
> Aditya
>

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