Semi-emprical methods

Matt McGrath obfis... at gmail.com
Fri Dec 10 09:05:55 CET 2010


Thanks Teo!  I'll keep that in mind.

                   Cheers, Matt

On Dec 10, 9:42 am, Teodoro Laino <teodor... at gmail.com> wrote:
> Hello Matt,
>
> although for water it has been tested, I have several other cases (with other elements rather than O and H) for which it shows still some problematic behavior.
> If you want to use it, use it at your own risk (i.e. please do not submit bug reports for the time being).
>
> Best,
> Teo
>
> On Dec 10, 2010, at 8:32 AM, Matt McGrath wrote:
>
>
>
> > Hello everyone.  I was originally just going to send this to the devs
> > concerned, but I thought it might be useful for the whole group.
>
> > I'm thinking of having some of my students take a look at semi-
> > empirical stuff with CP2K, both MC and MD.  Looking through the Google
> > group, a year ago there was something wrong with the periodic
> > implimentation.  Is that still the case?  I wasn't able to find any
> > update to the source that said "Periodic SE now working."  I have some
> > periodic and cluster systems I'd like to look at, so if that's true,
> > we can still do the cluster systems, but I think it'd be great to use
> > the periodic, too.
>
> > Thanks!
>
> >                          Cheers, Matt
>
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