[CP2K-user] [CP2K:19075] MIN_DISP keyword for Metadynamics

Alex Brown alexbrowndude74 at gmail.com
Fri Jul 7 02:51:55 UTC 2023

Dear CP2K Experts,

I was reading about using minimum displacement (MIN_DISP 
keyword) during Metadynamics where new hills are placed only after a 
minimum displacement in hills. 

My question is which CV dimension is considered in this displacement? If I 
use two CV's will the code look for the MIN_DISP in both CV before placing 
a new hill or just one? I am just confused how this will work if the two 
CV's have different fluctuations where one CV fluctuates more than the 
other. Also with Lagrangian version of Metadynamics, will the code look for 
displacement in auxiliary variable or real variable?


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