[CP2K-user] [CP2K:14420] Re: UFF in CP2K

[Mauro Sgroi]

Dear Anton,
thanks for the reply.
Yes it would be very convenient to have UFF. Maybe just for pre-optimize
complex structures produced with packages like packmol.
Best regards,
Mauro.

Il giorno lun 21 dic 2020 alle ore 12:09 Anton S. Lytvynenko <
anton.s.... at gmail.com> ha scritto:

> Dear Mauro Sgroi,
>
> 21.12.20 01:33, Mauro Sgroi пише:
> > sorry for resuming this old post.
> > Is UFF implemented in the current version of CP2K?
>
> It's a shame to tell but I actually did not manage to dive into that
> development so far -- obviously, simply due to a number of other things
> I had to be involved in. Neither I've heard about any other efforts in
> that regard.
>
> So, AFAIK, it is not. Despite it still would be nice.
>
> Yours,
>
> Anton
>
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