[CP2K:2522] Free-energy with constraint

Laino Teodoro teodor... at gmail.com
Tue Jan 26 07:41:24 UTC 2010

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?


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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