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

Aditya Goyal goyal.aditya74 at gmail.com
Thu Oct 6 13:36:49 UTC 2022

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 to a remain 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.  



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