Is there a reason, other than loosing previous velocity information, for
*not* minimizing the structures?
2016-09-02 13:17 GMT-03:00 Gustavo Seabra <gustavo.seabra.gmail.com>:
> Hi Anna,
>
> > I have already carried out a classical molecular dynamic of my system.
> Continuously, I want to perform a QM/MM minimization starting from one
> snapshot of the MD. How can I do it?
>
> In principle, if you have already run a classical MD on the system, all
> you have to do is tweak the mdin file with the new keywords for QM/MM and
> minimization, then using the restart file from the MD simulation as input
> structure. Very much as if you were just continuing a classical MD
> calculation. (Of course, take care of the points raised earlier by Adrian
> and Andreas.)
>
> However, if your goal is to run a QM/MM MD, IMHO you should *not* minimize
> the geometry all over again. Just turn on the QM hamiltonian and run for a
> while to adjust the system to the new hamiltonian, keeping the same
> ensemble variables as before. (You may nee to adjust dt for a smaller step
> size.)
>
> —
> Gustavo.
>
>
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Received on Fri Sep 02 2016 - 10:30:02 PDT
