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

[Dev Rana]

Thank you Marcella! That is indeed helpful and I will look into further. 
However, my question was more about how it's implemented in CP2K and how 
the theory (textbooks) can/should be properly run in CP2K's code. For 
example, can I just turn the METHOD UI on, set some COLVAR (RMSD solvent 
atoms), and expect it to give me Gibbs free energy of solvent?

If I want to set a coupling parameter (lambda), I can only set this in 
FORCE_EVAL > MIXED > LINEAR > LAMBDA. I can also do this CDFT, but that's 
not really what I want. Now if I set LAMBDA in LINEAR to 0.1 or any 
d(lambda), do I run a new AIMD using that lambda? I don't really understand 
the use of 2 FORCE_EVAL sections, and how CP2K does these calculations. Are 
there two sets of output/trajectory files? 

Sorry, I don't mean to bombard you with questions, however, I'm trying to 
learn how to implement the different techniques within CP2K and I'm 
struggling with it. It's a lot of guess and test and someone who has 
already done this can speed up my (and others who want to use this) 
progress. If it's been published or could even provide some technical setup 
details that could serve as a basis for computational start point. 

Thank you again. I really do appreciate your help! 

On Wednesday, November 11, 2020 at 2:53:44 AM UTC-5, Marcella Iannuzzi 
wrote:
>
> 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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