> Em 16 de jun de 2016, à(s) 02:36, Odin Zeus <alchemist1360.yahoo.com> escreveu:
>
> Hi every body,
> Thanks in advance for any help.
> 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?
> My case is studying electronic nature of an organic molecule and its reaction in water solvent.
Just to add to what has already been said, if you want to study the reaction in water, make sure you check the adaptive solvent approach in Amber16 (see page 162 of the Amber16 Manual).
Gustavo.
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Received on Thu Jun 16 2016 - 08:30:02 PDT
