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 - 09:30:03 PDT
