[CP2K-user] [CP2K:17387] Re: free energy calculation for metadynamics with external potential

Marcella Iannuzzi marci.akira at gmail.com
Tue Jul 26 16:18:28 UTC 2022

Dear  ..

Yes an external potential is going to affect the sampling, hence the 
probability distribution, consequently the estimate of free energy 


On Monday, July 25, 2022 at 10:01:21 AM UTC+2 alh... at gmail.com wrote:

> 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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