For other new users, there is indeed a lot of QM-related info printed out
in the .out file when QM is working:
|QMMM: Quantum atom + link atom division among threads:
|QMMM: Start End Count
|QMMM: Thread( 0): 1-> 3 ( 3)
|QMMM: Thread( 1): 4-> 6 ( 3)
......
On Fri, Nov 22, 2013 at 4:02 AM, Jan-Philip Gehrcke <jgehrcke.googlemail.com
> wrote:
> On 11/21/2013 04:24 PM, Gustavo Seabra wrote:
> >
> > 2) Quit with an error, forcing users to either set ifqnt=0 or delete the
> >> &qmmm namelist to disable QM/MM.
> >>
> >
> > That's bad. Very bad. Very ofter we turn QM on and off to test things,
> and
> > that's the beauty of the current implementation: you can have a ready
> input
> > file, and just change a switch to have QM on. Want to try a MM run?
> change
> > the switch back.
> >
>
> I've never done QM/MM, but while following this thread I am surprised
> that solution (2) is not favored by everyone. It *is* the best solution
> by common user interface measures. It is most explicit about what is
> happening. Explicitly specified behavior is always much better than
> implicitly derived behavior.
>
> And maybe there was a misunderstanding, but with solution (2) you still
> have your switch for toggling QM without changing the qmmm section.
>
>
>
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
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Received on Fri Nov 22 2013 - 10:30:03 PST
