no, there is not, but this is not a small issue !
But, if you eventually want to run QM/MM MD, as Gustavo said, you will
have to reheat, re-relax the system at the QM/MM level, which is much
more expensive than the MM one.
adrian
On 9/2/16 11:03 AM, Fabrício Bracht wrote:
> 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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--
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 Fri Sep 02 2016 - 10:30:03 PDT
