[CP2K-user] [CP2K:17368] free energy calculation for metadynamics with external potential

alh chin alhchin at gmail.com
Mon Jul 25 08:01:21 UTC 2022

Dear all, 

I would like to study a surface reaction using metadynamics. I built up a  
box of water and placed my reactants on the surface of the box. when I run 
MD, the reactants always flee to vacuum (gas phase). I want to apply an 
external potential to my reactants so that they stay at the surface.

Question: would this affect my free energy calculation? Or the CP2K package 
has a way to correct for the external potential when calculating the free 
energy?  Thanks.

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