Charge Inspection

It is possible to occur an error when assigning the chosen QC potential, even if you have correctly selected the atoms in your quantum region of interest. If the program is denying the choice of the QC region, it is likely due to an issue with the sum of the partial charges in the MM region. Specifically, the charges of one or more residues combined do not result in an integer value, thus preventing the selection of a specific quantum region. EasyHybrid can address this by accessing the "System>Charge Inspection" item in the main menu. The program will then verify the charge sum for each residue and make necessary corrections if required.