Dear AMBER
I am using MMPBSA.py script to calculate the binding energies. Indeed, I would like to print out the internal energies (bond, angle and torsion energies) in the Final output.
I do know it cancelled out according to the equation:
deltaG=Gcomplex-Gligand-Greceptor
But I want to test something.
Is there a keyword should be specified in the mmpbsa.in file? if not, how could I calculate it?
Thanks
Eliac
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Received on Wed Dec 15 2010 - 06:00:02 PST
