[CP2K-user] [CP2K:17896] Re: Molecules moving far apart during metadynamics

[Aditya Goyal]

Dear Matt , 
I have attached an output movie file with this message. In that file, first 
image is the equilibrated structure of both molecules when placed to closed 
to each other. Then, After running a meta-dynamics run for few steps the 
water molecule moves far apart from the parent (fixed) molecule. As i 
mentioned in the original message : I wanted to restrict the water molecule 
within a certain distance ( not fixed ) during meta-dynamics run, so as to 
maintain enough interactions between molecules to perform this reaction. 
Any suggestions would be appreciated. 

Regards
Aditya
  

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