Just one more comment on this. The MM parameters for what will be your
QM system are irrelevant (but you need to create them anyways). Now, if
you are going to do minimization, heating, equil in QM/MM, then the MM
parameters do not need to be 'good', but if you do the minimization, etc
with MM first, then you need to put some efforts in making them
reasonable, otherwise the system might blow up.
Adrian
On 6/16/16 9:01 AM, David A Case wrote:
> On Thu, Jun 16, 2016, Odin Zeus wrote:
>
>> I want to do a QMMM study.Is it necessary to do a MD simulation steps
>> like minimization, equilibrating system, ... and production run before
>> starting the QMMM studies?
> No: you still need to do minimization, equilibration, etc, but you can use
> the QM/MM Hamiltonian for that if you wish.
>
> I recommend, however, keeping the solute (organic molecule) fixed during
> an initial equilibration of the water. For that step, there is no point
> in using QM/MM: it will be much faster to use MM alone, and the results should
> be nearly the same (since the solute is not moving).
>
> ...hope this helps...dac
>
>
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Jun 16 2016 - 06:30:03 PDT
