[CP2K-user] want to make the complex maintain its structure during metadynamics run

Yang Liu 3304... at qq.com
Wed Oct 16 08:21:44 UTC 2019

dear cp2k users,

I'm running metadynamics lately, but I got a problem that metal-H2O complex 
structure can not move together. The metal cation moved far away alone and 
left 2H2O molecules stayed around the origin position, but I released these 
atoms already. I don't know how to solve this problem, is it because my CV 
values are chosen inappropriately? Or do I need to write particular 
parameters into the input file to make the complex structure stable?

Thank you so much for helping!

[image: M2H2O.png]

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