alchemical change calculations

[yimanu]

Thanks Teo

Lekpa.

On 24 jan, 23:15, Laino Teodoro <teodor... at gmail.com> wrote:
> Hi Lekpa,
>
> yes: cp2k/tests/FE
>
> but I would highly not recommend to start with alchemical free energy  
> changes since it has been tested in few occasions and is possibly  
> something still in alpha version: to understand what is going on  
> there you may need to go and have a look at the code directly.
> Regards,
> Teo
>
> On 25 Jan 2010, at 06:23, Lekpa Duukori wrote:
>
> > Hi Everyone,
>
> > Are there some input files as examples for performing alchemical  
> > change calculations in cp2k ?
>
> > Thanks!
>
> > Lekpa.
>
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