[CP2K:263] LJ to semi-empirical

Teodoro Laino teodor... at gmail.com
Thu Sep 13 12:26:20 CEST 2007


There's no need to modify the code..
you can simply use a MIXED_ENV force_eval to add on the top of  
calculation whatever other energy/forces..

Ivan,
Just provide a working input file and I can arrange to have it  
working for you so that all other people (including Axel, that was
asking me something very similar) can see how to do that..

Teo
On 13 Sep 2007, at 12:18, ivan wrote:

>
> Dear All,
>
> i am trying to reproduce the diffusivity (and g(r)) of a classical
> water model (TIP3P) with semi-empirical water (probably AM1, might be
> PM3). For this aim, i would like to add an artificially tuned Lennard-
> Jones term to the AM1 energy. Where do you think i should touch the
> cp2k code to do that? Many thanks in advance for any idea
>
> regards
> ivan
>
>
> >




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