What makes you say the energy was wrong? What are you comparing it to as a reference?

Are you trying to include the solvent in the INTE analysis or are you just looking at the intrasolute interactions at this point? A simple coulombic electrostatic treatment with a cutoff should be good enough for post analysis within the protein.

If you are looking at solvent interactions, did you reconstruct the images in your INTE analysis and are you recentering the protein properly?


Joshua Ward Graduate Student Purdue University Department of Medicinal Chemistry and Pharmacology