[CP2K:2523] Free-energy with constraint

Liu xiand... at gmail.com
Tue Jan 26 08:47:52 CET 2010


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>

> 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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