[CP2K-user] [CP2K:20635] Re: Solvation free energy methods

[jiawei ge]

can you show how to set input file for free energy perturbation methods 
with force field based methods?

On Monday, March 18, 2024 at 10:20:09 PM UTC+8 mdsimula... at gmail.com wrote:

> Hi,
>
> I would like to calculate solvation free energy.  I am familiar with free 
> energy perturbation methods with force field based methods.  I am not 
> familiar with QM methods besides implicit solvation models.  
>
> Are there QM methods using solvation boxes?  Is this an application of 
> metadynamics?
>
> Thanks,
> Frank
>

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