Dear Users,
I wonder can I do NEB calculations to find the lowest energy path between
two points (Reactant and product) for a reaction happens between a ligand
and enzyme using QM/MM approach? or that would be difficult due the fact
that in enzymes there will be thousands of degrees of freedom. If my guess
is true, is there any alternative to do a simple QM/MM potential energy
surface? any tutorial on that?
Best wishes
Mahmoud
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Received on Sun Apr 17 2011 - 09:00:02 PDT
