[CP2K:2524] Free-energy with constraint

Teodoro Laino teodor... at gmail.com
Tue Jan 26 08:58:53 CET 2010


The original question was then different, nonetheless you can do 
mean-force calculations.
If you read carefully the citation you have attached in your second 
message you will see that the only
thing you need are the lagrangian multipliers of the constraints. CP2K 
can print these numbers.
You should be able then to postprocess those numbers and get what you want.
CP2K does not have any such keyword like "Please 1 coffee!". Maybe you 
want to check other packages..

Regards,
Teo

Liu wrote:
> Hi,
>
> With generalized reaction coordinates, the mean force has different 
> values with the multipliers, e.g.
> Eric Darve. Thermodynamic Integration Using Constrained and 
> Unconstrained Dynamics. In <<Free Energy Calculations-theory and 
> applications in chemistry and biology>>.
> I wonder if the calculation of the meanforce is implemented in CP2K.
>
> thanks,
> Liu
>
>
> 2010/1/26 Laino Teodoro <teodor... at gmail.com 
> <mailto:teodor... at gmail.com>>
>
>     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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