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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Received on Fri Nov 22 2013 - 04:30:03 PST
