[CP2K-user] [CP2K:17819] Molecules moving far apart during metadynamics

[Aditya Goyal]

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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