[CP2K:2955] questions on alchemical change

Teodoro Laino teodor... at gmail.com
Wed Dec 1 21:05:12 CET 2010


Sure -
there is no difference in the ALCHEMICAL FREE ENERGY module whether you do it with FIST or QS.
If you are able to do it with FIST you should also able to do it with QS (i.e. you need to add only the proper QS section in FORCE_EVAL).

For your record: this is the equivalent of a dual topology scheme. 
Best,
Teo

On Dec 1, 2010, at 2:41 PM, Liu wrote:

> Hi,
> 
> I found an alchemical example based on FIST. Is it possible to use 
> alchemical change based on QS ? If so, is there some examples ?
> and, could someone guide me to some references on how this method work ?
> 
> Thanks a lot.
> 
> cheers,
> Liu
> 
> 
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