[CP2K-user] [CP2K:17393] Re: free energy calculation for metadynamics with external potential

alh chin alhchin at gmail.com
Wed Jul 27 06:19:06 UTC 2022

Dear Marcella,

Thanks! will the FES tool correct for the external potential when I use it 
to calculate the free energy profile? 

On Wednesday, July 27, 2022 at 12:18:29 AM UTC+8 Marcella Iannuzzi wrote:

> Dear  ..
> Yes an external potential is going to affect the sampling, hence the 
> probability distribution, consequently the estimate of free energy 
> differences. 
> Regards
> Marcella
> 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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