Tutorial on cp2k

Axel akoh... at gmail.com
Tue Sep 4 03:33:58 CEST 2007



On Sep 1, 5:33 am, Teodoro Laino <teodor... at gmail.com> wrote:
> May I just do  a comment, about that, based on my experience?
> If the final goal is to run QMMM simulations, starting directly with
> QMMM simulations can be
> quite difficult, most of the time impossible, and the risk is that
> you may give up just because
> the amount of things to learn at the same time (with no documentation
> at all) is really massive.

point taken. i was actually thinking along those lines, i.e. that with
the ultimate goal of running qm/mm, the qm/mm input examples would
also make a good starting point for classical MD, too.

cheers,
    axel.




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