[CP2K:2522] Free-energy with constraint

[Laino Teodoro]

Dear Liu,

you can do constrained MD and with the results of the MD you can do  
whatever you want.
I wonder why you would expect a constraint section inside the  
free_energy section. Isn't one simply enough?

regards,
Teo

On 26 Jan 2010, at 08:34, Liu wrote:

> Hi all,
>
> Is it possible to calculate free-energy with constrained MD in CP2K ?
> Didnot see the options in free energy option.
>
> thanks,
> Liu
>
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