On Mon, Feb 22, 2016, Gerald Monard wrote:
>
> In section 22.1.1, it is said "The input (mdin) and starting coordinate
> files must be the same for the two groups.", which makes me thought that
> one could not mix MM and QM/MM.
> I have just tested it (pentadiene test), and having different mdin's
> does not seem to be enforced. Thus, one can indeed mix MM and QM/MM
> using TI.
Good point...the manual needs updating. Basically, the mdin files *can*
differ if the differences just involve how the potential is determined.
Other things (number of steps, time step, etc.) must be the same. I'll have
to think about how this can be correctly worded. Basically, the MD
integration is done redundantly on the two groups (using a mixed potential),
and it is this integration that needs to stay in sync. Hence, the tests on
the ouptut and restart files suggested in the manual should definitely be
made.
...thx...dac
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Received on Mon Feb 22 2016 - 09:00:03 PST
