Dear Amber users,
I am running a simulation to calculate binding free energy between a peptide and a small molecule. I used MMPBSA.py to get the binding energy. From the results I can see the electrostatic terms and nonpolar terms, but can I also get similar information for the contribution from hydrogen bonds?
Thank you for any suggestion.
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Received on Mon Mar 19 2012 - 14:30:02 PDT