LJ to semi-empirical

ivan solt... at yahoo.com
Thu Sep 13 12:54:06 CEST 2007


Hi Teo and Juerg

thanks for the quick reply. Actually, i'm absolutely new at CP2K (i've
downloaded the code only a few days ago), so i don't have a working
input yet. If i can't create it pretty soon, i will show up here
again.. This option sounds great
for me, but if (as Juerg warned me in his meassage) AM1 can not be
used with a periodic boundary, i'm a little lost again. Thanks anyway

regards
ivan

On szept. 13, 12:43, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> 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
>
> ----------------------------------------------------------
> 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
> ----------------------------------------------------------
>
> 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




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