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[mohsen ramezanpour]

Dear All

I want to evaluate the binding free energy of protein-dryg.

My protein has so many atoms(5000 atoms),it make running too long.
I want to use Umbrella sampling for this.

Can I separate active site of protein (a radious of 3 nm around of my drug
)and do my work on this system?
Thanks in advance for your guidances.
Mohsen
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