[CP2K:2515] alchemical change calculations
teodor... at gmail.com
Mon Jan 25 07:15:23 CET 2010
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.
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 ?
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