[CP2K:263] LJ to semi-empirical

[Juerg Hutter]

Hi

I just wanted to add that currently periodic boundary
conditions cannot be used with the NDDO (AM1, PM3 etc)
models in cp2k.

regards

Juerg

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Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Thu, 13 Sep 2007, 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
>
>
> >
>