[CP2K:2515] alchemical change calculations

Laino Teodoro teodor... at gmail.com
Mon Jan 25 07:15:23 CET 2010


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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