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ramezanpour.mohsen at gmail.com
Sat Feb 12 14:03:58 CET 2011
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.
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