[CP2K-user] Is there a proper tutorial on how to use FREE_ENERGY calculations?

[Marcella Iannuzzi]

Yes many
an example
https://link.springer.com/book/10.1007/978-3-540-38448-9
Marcella


On Wednesday, November 11, 2020 at 6:28:08 AM UTC+1 Dev Rana wrote:

> Hello,
>
> I'm trying to use thermodynamic integration or umbrella sampling to obtain 
> solvation and molecule free energies. Unfortunately, there are no good 
> tutorials in CP2K to do this. Are there good external tutorials or 
> publications that can help to navigate this?
>
> Best Regards,
> Devyesh Rana
>
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